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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Thu Jan 23 17:08:59 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
2 3 3 3
2 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 2.600
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.11448811 Isotope 1
6 : 0.00000000 0.00000000 -1.48551189 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 -1.4855118867
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1144881133
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 : 1.375861 0.000000
Max interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3759 Angstrom ( 2.6000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.375861
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.978754 0.000000 1.000000 0.000000
IC 12.978754 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 38938.95 MHz ( 1.298863 cm-1)
@ Nuclear repulsion energy : 18.461538461538 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 0.00283359 0.00720226 0.02402414
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 4.29 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 2 3 3 3
NCCEXCI for triplet: 2 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
-20.682953 -11.341883 -1.472234 -0.804846 -0.495529
-0.207457
Huckel EWMO eigenvalues for symmetry : 2
-0.676534 -0.346566
Huckel EWMO eigenvalues for symmetry : 3
-0.676534 -0.346566
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Thu Jan 23 17:09:00 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -112.470397787 2.07D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.003048
@ MULPOP C 0.65; O -0.65;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.632185421 9.21D-01 -1.62D-01 5 1 1 0
Virial theorem: -V/T = 2.013945
@ MULPOP C 0.16; O -0.16;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.666320812 4.17D-01 -3.41D-02 5 1 1 0
Virial theorem: -V/T = 2.003784
@ MULPOP C 0.47; O -0.47;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.673862466 6.18D-02 -7.54D-03 5 1 1 0
Virial theorem: -V/T = 2.007871
@ MULPOP C 0.38; O -0.38;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.674398998 2.26D-02 -5.37D-04 5 1 1 0
Virial theorem: -V/T = 2.007733
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 6 -112.674511626 1.31D-02 -1.13D-04 5 1 1 0
Virial theorem: -V/T = 2.007688
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 7 -112.674536655 1.76D-03 -2.50D-05 5 1 1 0
Virial theorem: -V/T = 2.007717
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 8 -112.674537257 2.55D-04 -6.02D-07 5 1 1 0
Virial theorem: -V/T = 2.007720
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 9 -112.674537268 2.32D-05 -1.03D-08 5 1 1 0
Virial theorem: -V/T = 2.007719
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 10 -112.674537268 3.80D-06 -7.93D-11 5 1 1 0
Virial theorem: -V/T = 2.007719
@ MULPOP C 0.38; O -0.38;
-----------------------------------------------------------------------------
@ 11 -112.674537268 6.43D-07 -1.14D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.674537267822 6.43D-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 -20.66143428 -11.45989334 -1.37099790 -0.79234070 -0.56268081
0.19196754 0.20449200 0.43625489 0.48951666 0.55394369
0.71208220 0.80109107 0.91227135 1.22113910 1.27786950
1.55406384 1.70170557 1.86571562 2.00218530 2.04552496
2.10902247 2.49958794 2.69702961 3.48245244 3.63018501
2 B1 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392
0.97288344 1.55088613 1.81424717 1.84689604 2.00330639
2.26539827 2.64065381 3.42253610 3.88081379 4.07423662
4.11829435 4.80088767 5.08954527 6.14511487 6.17704844
6.43367566
3 B2 -0.55017752 0.05103221 0.28088752 0.57010696 0.71390392
0.97288344 1.55088613 1.81424717 1.84689604 2.00330639
2.26539827 2.64065381 3.42253610 3.88081379 4.07423662
4.11829435 4.80088767 5.08954527 6.14511487 6.17704844
6.43367566
4 A2 0.55394369 1.27786950 1.70170557 2.04552496 3.63018501
3.80207300 4.19578638 5.01616097 5.57994007 6.24674861
7.36294394 9.30999395 9.76310116 11.71617821 12.12373719
21.49956678
E(LUMO) : 0.05103221 au (symmetry 2)
- E(HOMO) : -0.55017752 au (symmetry 3)
------------------------------------------
gap : 0.60120973 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.456 0.882
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.674537267822
@ Nuclear repulsion: 18.461538461538
@ Electronic energy: -131.136075729360
@ Final gradient norm: 0.000000642646
Date and time (Linux) : Thu Jan 23 17:09:01 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 23Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 1.0023 -0.0069 -0.0043 0.0011 -0.0120 0.0040
2 C :s 0.0000 0.0076 0.3391 0.7715 0.4623 0.2370 -0.2478
3 C :s 0.0007 0.0052 0.0112 0.0229 -0.0378 1.3652 -0.3558
4 C :s -0.0031 -0.0140 -0.0716 -0.0233 0.1116 -0.2737 -0.7143
5 C :s -0.0001 -0.0058 -0.0666 -0.1248 0.1882 -6.5041 0.0736
6 C :pz 0.0002 0.0178 0.2234 0.0388 -0.7055 -0.1912 -0.0539
7 C :pz -0.0003 -0.0096 0.0006 0.0016 0.0032 0.1596 -0.2194
8 C :pz -0.0014 -0.0109 -0.0861 -0.0369 0.1130 -1.0918 0.5457
9 C :pz -0.0001 -0.0044 -0.0474 -0.0346 0.1131 -0.7072 -2.3469
10 C :dxx -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148
11 C :dyy -0.0001 -0.0008 -0.0018 0.0005 0.0047 -0.0225 0.0148
12 C :dzz 0.0003 -0.0016 0.0049 0.0049 -0.0016 -0.0186 -0.0072
13 C :dxx 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402
14 C :dyy 0.0009 0.0031 -0.0016 -0.0009 -0.0098 0.2838 -0.1402
15 C :dzz -0.0017 0.0073 0.0079 -0.0044 -0.0263 0.2668 0.0051
16 C :dxx 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401
17 C :dyy 0.0001 0.0011 -0.0029 0.0069 -0.0091 0.9293 -0.2401
18 C :dzz -0.0003 0.0012 0.0031 0.0060 -0.0079 0.7204 -0.6749
22 C :fxxz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010
23 C :fyyz -0.0000 0.0005 0.0030 0.0008 -0.0049 0.0849 -0.1010
24 C :fzzz -0.0002 0.0008 0.0053 0.0012 -0.0035 0.0513 -0.1543
26 C :g500 -0.0001 -0.0005 -0.0002 0.0005 0.0016 -0.0113 0.0135
30 C :g500 0.0002 -0.0006 0.0006 0.0011 0.0007 -0.0086 -0.0118
31 O :s 1.0018 -0.0001 -0.0087 -0.0002 0.0014 0.0182 0.0264
32 O :s 0.0064 0.0004 0.8439 -0.4197 0.0648 0.2253 0.3080
33 O :s 0.0003 -0.0005 0.0063 -0.0052 0.0012 -0.2361 -0.3477
34 O :s -0.0024 -0.0005 -0.0146 -0.0106 0.0047 -0.2217 -0.3130
35 O :s -0.0022 0.0007 -0.0448 -0.0695 0.0065 2.9538 4.5989
36 O :pz -0.0097 -0.0003 -0.1311 -0.5252 0.5636 0.0142 -0.1660
37 O :pz 0.0070 -0.0006 0.0065 0.0073 -0.0027 -0.0275 0.0207
38 O :pz -0.0013 0.0022 -0.0291 0.0034 -0.0039 0.0262 -0.1748
39 O :pz 0.0020 -0.0000 0.0191 0.0289 0.0190 -0.6383 -1.1962
40 O :dxx -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106
41 O :dyy -0.0007 -0.0000 0.0017 -0.0019 0.0009 -0.0072 -0.0106
43 O :dxx 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195
44 O :dyy 0.0016 -0.0000 -0.0035 -0.0007 0.0010 -0.0157 -0.0195
45 O :dzz 0.0015 -0.0002 0.0003 0.0059 -0.0032 -0.0263 -0.0474
46 O :dxx 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493
47 O :dyy 0.0003 -0.0003 0.0026 -0.0043 0.0046 -0.2454 -0.3493
48 O :dzz 0.0011 -0.0003 0.0150 0.0121 -0.0152 -0.1234 -0.1854
52 O :fxxz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011
53 O :fyyz 0.0005 -0.0001 0.0040 0.0015 -0.0007 -0.0168 0.0011
54 O :fzzz 0.0003 -0.0003 0.0012 -0.0011 0.0028 -0.0279 -0.0160
Orbital 8 9 10 11 12 13 14
1 C :s -0.0034 0.0039 -0.0000 -0.0009 -0.0642 -0.0162 0.0362
2 C :s 0.1550 0.3302 -0.0000 0.0003 -0.9281 -0.0196 0.2174
3 C :s -0.2142 0.4547 0.0000 -0.1375 3.5279 0.4426 -0.2468
4 C :s 3.0140 -1.1939 0.0000 1.6925 -2.9092 0.0085 -3.9908
5 C :s -0.7987 -1.9195 -0.0000 4.0095 -7.2527 0.7922 -1.0283
6 C :pz 0.3005 0.7014 -0.0000 0.0237 0.0839 1.0506 0.6558
7 C :pz -1.1010 -0.2740 0.0000 -0.8222 -0.1325 0.9377 5.2155
8 C :pz 6.3591 0.4248 -0.0000 4.4499 0.5375 -3.3466 -24.3117
9 C :pz -0.6338 -1.6945 0.0000 2.0473 -0.1942 1.8144 -0.8390
10 C :dxx 0.0169 0.0195 0.2019 0.0092 -0.0318 -0.0895 0.0576
11 C :dyy 0.0169 0.0195 -0.2019 0.0092 -0.0318 -0.0895 0.0576
12 C :dzz -0.0076 -0.0472 0.0000 -0.0088 -0.0823 0.1679 -0.2206
13 C :dxx -0.1189 -0.0061 -1.0440 -0.0774 0.6109 0.5510 -0.4186
14 C :dyy -0.1189 -0.0061 1.0440 -0.0774 0.6109 0.5510 -0.4186
15 C :dzz 0.1224 0.2096 0.0000 0.1216 0.9040 -0.8774 1.1301
16 C :dxx 0.1906 0.3820 0.6493 0.0287 2.1560 -0.1546 -0.2959
17 C :dyy 0.1906 0.3820 -0.6493 0.0287 2.1560 -0.1546 -0.2959
18 C :dzz 0.9999 -0.6875 0.0000 0.5204 1.8703 1.6341 -3.3975
19 C :fxxz -0.0234 -0.0088 -0.0002 -0.0202 0.0007 0.0279 0.1006
20 C :fyyz -0.0234 -0.0088 0.0002 -0.0202 0.0007 0.0279 0.1006
21 C :fzzz -0.0161 -0.0108 0.0000 -0.0004 0.0059 0.0132 0.0919
22 C :fxxz -0.5438 -0.0896 0.0055 -0.3475 -0.0266 0.4132 2.2967
23 C :fyyz -0.5438 -0.0896 -0.0055 -0.3475 -0.0266 0.4132 2.2967
24 C :fzzz -0.4068 -0.2183 0.0000 -0.2851 -0.0445 0.5255 2.0978
25 C :g500 0.0063 0.0092 0.0972 0.0052 -0.0029 -0.0424 0.0329
26 C :g500 0.0126 0.0183 0.0000 0.0103 -0.0059 -0.0848 0.0657
27 C :g500 0.0005 -0.0078 0.0973 -0.0067 -0.0289 0.0365 -0.0697
28 C :g500 0.0063 0.0092 -0.0972 0.0052 -0.0029 -0.0424 0.0329
29 C :g500 0.0005 -0.0078 -0.0973 -0.0067 -0.0289 0.0365 -0.0697
30 C :g500 0.0071 -0.0285 -0.0000 0.0006 -0.0293 0.0937 -0.1370
31 O :s 0.0406 -0.0030 0.0000 -0.1298 0.0050 -0.0183 -0.0101
32 O :s -0.0650 -0.2071 -0.0000 -0.1568 0.0141 -0.1488 -0.1318
33 O :s -0.2241 -0.1403 -0.0000 1.6873 -0.0529 0.3134 -0.4318
34 O :s -0.5252 0.0220 0.0000 2.1093 0.0244 0.0368 -0.3374
35 O :s -1.5915 3.3134 0.0000 -15.5465 -0.1549 -5.0999 13.3258
36 O :pz -0.0520 0.5963 -0.0000 -0.0761 -0.1954 0.5379 -0.4184
37 O :pz 0.1674 0.0873 0.0000 0.2062 0.1686 -0.7137 0.8924
38 O :pz -0.5753 -0.4717 -0.0000 -0.6617 -0.7844 3.0694 -3.7332
39 O :pz 2.9610 -1.0983 -0.0000 3.5639 0.9840 0.0503 -4.0414
40 O :dxx -0.0124 -0.0041 0.0040 0.0537 0.0001 0.0058 -0.0071
41 O :dyy -0.0124 -0.0041 -0.0040 0.0537 0.0001 0.0058 -0.0071
42 O :dzz -0.0215 0.0065 -0.0000 0.0485 -0.0052 0.0057 0.0224
43 O :dxx -0.0327 -0.0053 -0.0064 0.1065 -0.0074 0.0205 -0.0181
44 O :dyy -0.0327 -0.0053 0.0064 0.1065 -0.0074 0.0205 -0.0181
45 O :dzz 0.0473 -0.0351 -0.0000 0.1684 0.0060 0.0458 -0.1328
46 O :dxx -0.1787 -0.1616 0.0224 1.6539 -0.0265 0.2391 -0.4334
47 O :dyy -0.1787 -0.1616 -0.0224 1.6539 -0.0265 0.2391 -0.4334
48 O :dzz -0.5926 0.1531 -0.0000 1.3762 -0.0840 0.2173 0.0286
49 O :fxxz 0.0101 -0.0021 -0.0010 0.0042 0.0036 -0.0129 0.0140
50 O :fyyz 0.0101 -0.0021 0.0010 0.0042 0.0036 -0.0129 0.0140
52 O :fxxz 0.1056 0.0152 0.0001 0.0789 0.0633 -0.2786 0.3340
53 O :fyyz 0.1056 0.0152 -0.0001 0.0789 0.0633 -0.2786 0.3340
54 O :fzzz 0.1618 -0.0120 0.0000 0.1184 0.0819 -0.2837 0.2322
55 O :g500 -0.0027 -0.0019 0.0011 0.0190 -0.0004 0.0036 -0.0052
56 O :g500 -0.0053 -0.0039 -0.0000 0.0380 -0.0008 0.0072 -0.0104
57 O :g500 -0.0077 -0.0001 0.0014 0.0369 0.0013 0.0018 -0.0005
58 O :g500 -0.0027 -0.0019 -0.0011 0.0190 -0.0004 0.0036 -0.0052
59 O :g500 -0.0077 -0.0001 -0.0014 0.0369 0.0013 0.0018 -0.0005
60 O :g500 -0.0106 0.0035 -0.0000 0.0141 -0.0017 -0.0019 0.0190
Orbital 15
10 C :dxx 0.0524
11 C :dyy -0.0524
13 C :dxx -0.2944
14 C :dyy 0.2944
16 C :dxx 0.2284
17 C :dyy -0.2284
19 C :fxxz 0.0103
20 C :fyyz -0.0103
22 C :fxxz -0.0913
23 C :fyyz 0.0913
25 C :g500 0.0250
27 C :g500 0.0282
28 C :g500 -0.0250
29 C :g500 -0.0282
40 O :dxx -0.0390
41 O :dyy 0.0390
43 O :dxx 0.1193
44 O :dyy -0.1193
46 O :dxx -0.5129
47 O :dyy 0.5129
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865
2 C :px -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846
3 C :px 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136
4 C :px 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777
5 C :dxz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281
6 C :dxz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865
7 C :dxz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362
8 C :fxxx -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
9 C :fxyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
10 C :fxzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079
11 C :fxxx -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
12 C :fxyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
13 C :fxzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388
14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490
17 O :px -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908
18 O :px 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609
19 O :px 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139
20 O :px -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457
21 O :dxz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560
22 O :dxz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292
23 O :dxz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520
24 O :fxxx -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
25 O :fxyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
26 O :fxzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025
27 O :fxxx -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
28 O :fxyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
29 O :fxzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393
Orbital 8 9 10 11
1 C :px -0.0858 -0.0000 -0.0136 1.0239
2 C :px 0.1383 0.0000 -0.1221 -2.5205
3 C :px -0.7988 0.0000 0.3194 11.6651
4 C :px -0.1120 0.0000 -0.5435 -1.3260
5 C :dxz 0.7697 -0.0000 -0.6041 0.0298
6 C :dxz -4.6462 0.0000 3.7633 -0.1129
7 C :dxz 0.6542 -0.0000 -1.0313 -0.0158
8 C :fxxx 0.0082 0.0230 -0.0064 -0.0948
9 C :fxyy 0.0082 -0.0691 -0.0064 -0.0948
10 C :fxzz -0.0030 -0.0000 0.0399 -0.1018
11 C :fxxx 0.0907 -0.2144 0.0875 -1.6969
12 C :fxyy 0.0907 0.6431 0.0875 -1.6969
13 C :fxzz 0.1112 -0.0000 -0.4883 -1.6646
14 C :g500 0.3977 -0.0008 -0.3048 0.0128
15 C :g500 0.3977 0.0024 -0.3048 0.0128
16 C :g500 0.3882 -0.0000 -0.3341 0.0042
17 O :px 0.5328 0.0000 0.4251 0.1047
18 O :px 2.6349 -0.0000 2.5823 0.5493
19 O :px -9.7300 0.0000 -9.4161 -1.9604
20 O :px 1.0642 -0.0000 1.5035 0.2550
21 O :dxz -0.0214 -0.0000 0.0170 -0.0005
22 O :dxz 0.0535 0.0000 -0.0532 0.0255
23 O :dxz -0.6550 -0.0000 -0.0486 -0.1387
24 O :fxxx 0.0432 0.0011 0.0432 0.0079
25 O :fxyy 0.0432 -0.0033 0.0432 0.0079
26 O :fxzz 0.0391 -0.0000 0.0297 0.0029
27 O :fxxx 1.1195 -0.0097 1.0769 0.2134
28 O :fxyy 1.1195 0.0290 1.0769 0.2134
29 O :fxzz 1.1278 -0.0000 1.2235 0.2473
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3780 -0.7343 0.5463 0.2015 0.0664 1.2042 -0.1865
2 C :py -0.0005 -0.1007 -1.0411 0.1027 0.1064 2.9293 0.2846
3 C :py 0.0425 0.5002 4.7823 -0.5083 -0.4275 -12.4310 -1.5136
4 C :py 0.0183 -0.5162 -1.9730 -0.7948 0.7429 1.2585 -0.2777
5 C :dyz -0.0056 0.0042 -0.0004 0.0390 0.4138 -0.0485 -0.4281
6 C :dyz -0.0250 0.0020 0.0196 -0.2013 -2.1334 0.2922 2.6865
7 C :dyz -0.0308 0.0150 -0.0038 -0.1155 1.8469 -0.1924 -1.5362
8 C :fxxy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
9 C :fyyy -0.0004 -0.0039 -0.0264 0.0030 0.0042 0.0664 0.0055
10 C :fyzz -0.0025 -0.0024 -0.0266 0.0026 -0.0020 0.0656 0.0079
11 C :fxxy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
12 C :fyyy -0.0028 -0.0558 -0.4908 0.0595 0.0468 1.3409 0.1144
13 C :fyzz -0.0095 -0.0517 -0.4917 0.0091 0.1210 1.3497 0.0388
14 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
15 C :g500 0.0004 0.0011 -0.0011 0.0222 0.1946 -0.0254 -0.2171
16 C :g500 -0.0007 0.0005 -0.0010 0.0124 0.2044 -0.0248 -0.2490
17 O :py -0.8152 0.4570 -0.0331 -0.6610 -0.1267 0.1253 -0.0908
18 O :py 0.0060 0.0866 0.0227 1.2699 0.0222 -0.1885 -0.0609
19 O :py 0.0026 -0.3360 -0.0666 -4.8772 -0.0822 0.7027 0.1139
20 O :py -0.0246 0.2922 0.0710 2.3570 -1.2165 -0.0958 1.2457
21 O :dyz 0.0034 0.0014 -0.0021 0.0004 -0.0012 -0.0022 -0.0560
22 O :dyz 0.0058 0.0052 -0.0078 0.0146 -0.0449 0.0156 0.1292
23 O :dyz 0.0238 0.0040 -0.0131 -0.0949 0.1441 -0.0367 -1.3520
24 O :fxxy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
25 O :fyyy -0.0003 0.0017 -0.0002 0.0216 -0.0005 -0.0024 0.0019
26 O :fyzz -0.0009 0.0011 -0.0001 0.0179 0.0028 -0.0005 -0.0025
27 O :fxxy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
28 O :fyyy -0.0001 0.0383 0.0043 0.5353 0.0083 -0.0703 -0.0135
29 O :fyzz -0.0046 0.0388 0.0106 0.5577 -0.0151 -0.0741 0.0393
Orbital 8 9 10 11
1 C :py -0.0858 -0.0000 -0.0136 1.0239
2 C :py 0.1383 0.0000 -0.1221 -2.5205
3 C :py -0.7988 -0.0000 0.3194 11.6651
4 C :py -0.1120 0.0000 -0.5435 -1.3260
5 C :dyz 0.7697 -0.0000 -0.6041 0.0298
6 C :dyz -4.6462 0.0000 3.7633 -0.1129
7 C :dyz 0.6542 -0.0000 -1.0313 -0.0158
8 C :fxxy 0.0082 -0.0691 -0.0064 -0.0948
9 C :fyyy 0.0082 0.0230 -0.0064 -0.0948
10 C :fyzz -0.0030 0.0000 0.0399 -0.1018
11 C :fxxy 0.0907 0.6431 0.0875 -1.6969
12 C :fyyy 0.0907 -0.2144 0.0875 -1.6969
13 C :fyzz 0.1112 0.0000 -0.4883 -1.6646
14 C :g500 0.3977 0.0024 -0.3048 0.0128
15 C :g500 0.3977 -0.0008 -0.3048 0.0128
16 C :g500 0.3882 -0.0000 -0.3341 0.0042
17 O :py 0.5328 0.0000 0.4251 0.1047
18 O :py 2.6349 -0.0000 2.5823 0.5493
19 O :py -9.7300 0.0000 -9.4161 -1.9604
20 O :py 1.0642 0.0000 1.5035 0.2550
21 O :dyz -0.0214 0.0000 0.0170 -0.0005
22 O :dyz 0.0535 -0.0000 -0.0532 0.0255
23 O :dyz -0.6550 -0.0000 -0.0486 -0.1387
24 O :fxxy 0.0432 -0.0033 0.0432 0.0079
25 O :fyyy 0.0432 0.0011 0.0432 0.0079
26 O :fyzz 0.0391 -0.0000 0.0297 0.0029
27 O :fxxy 1.1195 0.0290 1.0769 0.2134
28 O :fyyy 1.1195 -0.0097 1.0769 0.2134
29 O :fyzz 1.1278 -0.0000 1.2235 0.2473
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4039 -0.1048 1.1547 0.0991 -1.1014 -2.4510 -0.1998
2 C :dxy 2.0881 0.5888 -6.9633 -0.5880 4.8045 11.2518 0.8915
3 C :dxy -1.2985 -0.4567 1.2060 0.2863 -0.4666 -0.9710 -0.2757
4 C :fxyz 0.0005 -0.0206 -0.0001 -0.1089 0.0506 -0.0415 -0.0146
5 C :fxyz -0.0110 0.1827 -0.0380 1.1137 -0.3569 0.2372 -0.2336
6 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938
7 C :g500 -0.1944 -0.0501 0.5947 0.0503 -0.5437 -1.1626 -0.0938
8 C :g500 -0.1945 -0.0563 0.5970 0.0506 -0.4226 -1.2559 -0.1019
9 O :dxy -0.0080 0.0781 0.0098 -0.0166 -0.0162 -0.0030 -0.0217
10 O :dxy 0.0127 -0.2385 -0.0499 0.0395 0.3317 -0.0575 -0.9256
11 O :dxy -0.0448 1.0258 0.0598 -0.6316 -0.0403 -0.0483 0.8737
12 O :fxyz 0.0019 -0.0014 -0.0033 -0.0003 0.0682 -0.0385 0.0293
13 O :fxyz -0.0002 0.0021 0.0335 -0.0343 -0.8430 0.5344 -0.3626
14 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386
15 O :g500 -0.0021 0.0146 0.0032 0.0031 -0.0001 -0.0033 -0.0386
16 O :g500 -0.0027 0.0140 0.0025 -0.0055 -0.0022 -0.0069 -0.0446
Orbital 8 9 10
1 C :dxy -0.0000 0.2384 -0.0342
2 C :dxy 0.0000 -1.1527 0.1398
3 C :dxy -0.0000 -0.0055 0.0704
4 C :fxyz -0.0000 -0.2172 -1.1748
5 C :fxyz 0.0000 -0.2007 0.6959
6 C :g500 -0.2886 0.2215 -0.0418
7 C :g500 0.2886 0.2215 -0.0418
8 C :g500 -0.0000 -0.5496 0.1725
9 O :dxy 0.0000 0.0325 0.0353
10 O :dxy -0.0000 -0.0242 -0.0954
11 O :dxy 0.0000 0.2508 -0.2514
12 O :fxyz 0.0000 0.0367 -0.0045
13 O :fxyz 0.0000 -0.5961 0.1824
14 O :g500 -0.0026 0.0207 0.0206
15 O :g500 0.0026 0.0207 0.0206
16 O :g500 0.0000 -0.0541 -0.0087
Total CPU time used in SIRIUS : 2.55 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Thu Jan 23 17:09:01 2020
Host name : nazare053.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6614
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4599
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -113.1007010445199654
Iter. 1: Coupled cluster CC2 energy : -113.0979794843231758
Iter. 2: Coupled cluster CC2 energy : -113.1156881526882358
Iter. 3: Coupled cluster CC2 energy : -113.1276754459001097
Iter. 4: Coupled cluster CC2 energy : -113.1274041254386731
Iter. 5: Coupled cluster CC2 energy : -113.1271497680730391
Iter. 6: Coupled cluster CC2 energy : -113.1272553731741226
Iter. 7: Coupled cluster CC2 energy : -113.1272569269012109
Iter. 8: Coupled cluster CC2 energy : -113.1272476930083712
Iter. 9: Coupled cluster CC2 energy : -113.1272479213283049
Iter. 10: Coupled cluster CC2 energy : -113.1272479846457486
Iter. 11: Coupled cluster CC2 energy : -113.1272481115019417
Iter. 12: Coupled cluster CC2 energy : -113.1272480894529764
Iter. 13: Coupled cluster CC2 energy : -113.1272481089030038
Iter. 14: Coupled cluster CC2 energy : -113.1272481039282241
CC2 energy converged to within 0.10D-07 is -113.127248103928
Final 2-norm of the CC vector function: 6.47428387D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6745372678
Total MP2 energy: -113.1007010445
Total CC2 energy: -113.1272481039
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2561252642 6.9695229694
2 0.3291540308 8.9567367962
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.871122839751820
@@ 1 2 -112.798094073133285
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1208 %
Double Excitation Contribution : 5.8792 %
||T1||/||T2|| : 4.0011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.664052 |
| 3 3 | 1 1 | 197 | | -0.664052 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.101180 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.055723 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.101180 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.055723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194032
Printed all double excitations greater than 0.048494
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1426 %
Double Excitation Contribution : 9.8574 %
||T1||/||T2|| : 3.0240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.223351 |
| 2 2 | 1 1 | 166 | | 0.610861 |
| 3 3 | 1 1 | 197 | | 0.610861 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.107527 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.178504 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.107527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.189887
Printed all double excitations greater than 0.062793
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 2 roots.
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1957924155 5.3277826447
2 0.2225405257 6.0556357459
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.931455688385142
@@ 1 2 -112.904707578274341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4600 %
Double Excitation Contribution (+/-): 0.9057 % / 0.6343 %
||T1||/||T2|| : 7.9958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.673916 |
| 3 3 | 1 1 | 197 | | 0.673916 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.069186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.024820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1989 %
Double Excitation Contribution (+/-): 0.3483 % / 1.4528 %
||T1||/||T2|| : 7.3838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.675986 |
| 3 3 | 1 1 | 197 | | 0.675986 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.080681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026841
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437355227 6.6323809534
2 0.4495765802 12.2336010555
3 0.4787874443 13.0284691019
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.883512581243352
@@ 2 2 -112.677671523731092
@@ 2 3 -112.648460659623851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3903 %
Double Excitation Contribution : 5.6097 %
||T1||/||T2|| : 4.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.934494 |
| 2 1 | 2 3 | 64 | | -0.205332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.094803 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072195 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.113342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194309
Printed all double excitations greater than 0.047370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2686 %
Double Excitation Contribution : 10.7314 %
||T1||/||T2|| : 2.8842
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 | 95 | | 0.218074 |
| 2 1 | 1 2 | 32 | | 0.869619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.081249 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.139439 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.175217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.188964
Printed all double excitations greater than 0.065518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7538 %
Double Excitation Contribution : 7.2462 %
||T1||/||T2|| : 3.5778
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 | 94 | | 0.884525 |
| 1 2 | 2 1 | 95 | | 0.297684 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 20 3 3 | 69 130 | 21225 | 0.059366 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.142069 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.063626 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.118861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.053837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859135147 5.0589640776
2 0.3713017327 10.1036341076
3 0.4607938839 12.5388394160
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.941334589255547
@@ 2 2 -112.755946371179803
@@ 2 3 -112.666454220041842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8446 %
Double Excitation Contribution (+/-): 0.3367 % / 0.8187 %
||T1||/||T2|| : 9.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.949393 |
| 2 1 | 2 3 | 64 | | -0.243099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.030587 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039975 |
| 2 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.021714 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.030373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3048 %
Double Excitation Contribution (+/-): 0.7355 % / 1.9597 %
||T1||/||T2|| : 6.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.934887 |
| 2 1 | 2 2 | 33 | | 0.251846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.036115 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.047779 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.063259 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.049203 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.034802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0252 %
Double Excitation Contribution (+/-): 0.5584 % / 1.4164 %
||T1||/||T2|| : 7.0455
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 | 94 | | 0.749034 |
| 1 2 | 2 1 | 95 | | 0.565128 |
| 1 2 | 4 1 | 97 | | -0.258676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.032570 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051476 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.040299 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.045956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028105
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2437355227 6.6323809534
2 0.4495765802 12.2336010555
3 0.4787874443 13.0284691019
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.883512581243352
@@ 3 2 -112.677671523731092
@@ 3 3 -112.648460659623836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3903 %
Double Excitation Contribution : 5.6097 %
||T1||/||T2|| : 4.1020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.934494 |
| 3 1 | 2 3 | 64 | | -0.205332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.113342 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072195 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.094803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194309
Printed all double excitations greater than 0.047370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2686 %
Double Excitation Contribution : 10.7314 %
||T1||/||T2|| : 2.8842
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 | 111 | | 0.218074 |
| 3 1 | 1 2 | 32 | | 0.869619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 32 3 2 | 84 87 | 14188 | -0.081249 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.175217 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.139439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.188964
Printed all double excitations greater than 0.065518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7538 %
Double Excitation Contribution : 7.2462 %
||T1||/||T2|| : 3.5778
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 | 110 | | 0.884525 |
| 1 3 | 2 1 | 111 | | 0.297684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 42 3 3 | 93 152 | 24857 | 0.059366 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.142069 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.063626 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.118861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192618
Printed all double excitations greater than 0.053837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859135147 5.0589640776
2 0.3713017327 10.1036341076
3 0.4607938839 12.5388394160
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.941334589255547
@@ 3 2 -112.755946371179803
@@ 3 3 -112.666454220041828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8446 %
Double Excitation Contribution (+/-): 0.3367 % / 0.8187 %
||T1||/||T2|| : 9.2493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.949393 |
| 3 1 | 2 3 | 64 | | -0.243099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.030373 |
| 3 1 1 1 | 29 32 1 2 | 29 87 | (+) 14133 | 0.021714 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039975 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.030587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198841
Printed all double excitations greater than 0.021498
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3048 %
Double Excitation Contribution (+/-): 0.7355 % / 1.9597 %
||T1||/||T2|| : 6.0086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.934887 |
| 3 1 | 2 2 | 33 | | 0.251846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034802 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.036115 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.049203 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.063259 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.047779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0252 %
Double Excitation Contribution (+/-): 0.5584 % / 1.4164 %
||T1||/||T2|| : 7.0455
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 | 110 | | 0.749034 |
| 1 3 | 2 1 | 111 | | 0.565128 |
| 1 3 | 4 1 | 113 | | -0.258676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051476 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.032570 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.045956 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.040299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198015
Printed all double excitations greater than 0.028105
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2452453960 6.6734666952
2 0.2561243747 6.9694987661
3 0.5558064340 15.1242624212
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.882002707969690
@@ 4 2 -112.871123729204513
@@ 4 3 -112.571441669955163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2612 %
Double Excitation Contribution : 6.7388 %
||T1||/||T2|| : 3.7201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.660465 |
| 3 2 | 1 1 | 49 | | -0.660453 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.090161 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.090162 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.090161 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.090162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.193144
Printed all double excitations greater than 0.051918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0911 %
Double Excitation Contribution : 7.9089 %
||T1||/||T2|| : 3.4123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.656851 |
| 3 2 | 1 1 | 49 | | 0.656861 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.103772 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096389 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.096389 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.103772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.191928
Printed all double excitations greater than 0.056245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1127 %
Double Excitation Contribution : 8.8873 %
||T1||/||T2|| : 3.2019
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 | 81 | | 0.647773 |
| 3 2 | 2 1 | 50 | | 0.647811 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.114747 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.107180 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.107175 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.114742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.190906
Printed all double excitations greater than 0.059623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225384472 6.0555791878
2 0.2438846699 6.6364394567
3 0.5561772299 15.1343522915
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.904709656743123
@@ 4 2 -112.883363433986176
@@ 4 3 -112.571070874033239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1988 %
Double Excitation Contribution (+/-): 0.3484 % / 1.4528 %
||T1||/||T2|| : 7.3836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.675986 |
| 3 2 | 1 1 | 49 | | 0.675991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.042229 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038452 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038452 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198191
Printed all double excitations greater than 0.026842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7933 %
Double Excitation Contribution (+/-): 0.3862 % / 1.8206 %
||T1||/||T2|| : 6.6570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.676493 |
| 3 2 | 1 1 | 49 | | -0.676492 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.049866 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.042276 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.042275 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.197781
Printed all double excitations greater than 0.029710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0281 %
Double Excitation Contribution (+/-): 0.8021 % / 2.1697 %
||T1||/||T2|| : 5.7139
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 | 81 | | 0.670072 |
| 3 2 | 2 1 | 50 | | 0.670227 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.057523 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.041778 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.053606 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.041768 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.053593 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.057510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.197006
Printed all double excitations greater than 0.034478
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1272481039282241
Iter. 1: Coupled cluster CCSD energy : -113.0575224986156400
Iter. 2: Coupled cluster CCSD energy : -113.0789975459383214
Iter. 3: Coupled cluster CCSD energy : -113.0859003099687357
Iter. 4: Coupled cluster CCSD energy : -113.0860760117440407
Iter. 5: Coupled cluster CCSD energy : -113.0859478211809659
Iter. 6: Coupled cluster CCSD energy : -113.0857541595793663
Iter. 7: Coupled cluster CCSD energy : -113.0856630425057290
Iter. 8: Coupled cluster CCSD energy : -113.0856603071918016
Iter. 9: Coupled cluster CCSD energy : -113.0856539763319830
Iter. 10: Coupled cluster CCSD energy : -113.0856556632400043
Iter. 11: Coupled cluster CCSD energy : -113.0856545262277706
Iter. 12: Coupled cluster CCSD energy : -113.0856544640199388
Iter. 13: Coupled cluster CCSD energy : -113.0856543996876837
Iter. 14: Coupled cluster CCSD energy : -113.0856544085493454
CCSD energy converged to within 0.10D-07 is -113.085654408549
Final 2-norm of the CC vector function: 2.94215631D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6745372678
Total RSTAR energy: -113.1272481039
Total CCSD energy: -113.0856544085
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 2 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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2244525472 6.1076644986
2 0.3559721586 9.6864951744
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.861201861353905
@@ 1 2 -112.729682249998987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5700 %
Double Excitation Contribution : 7.4300 %
||T1||/||T2|| : 3.5297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.658173 |
| 3 3 | 1 1 | 197 | | -0.658173 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.117902 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061491 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.117902 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192427
Printed all double excitations greater than 0.054516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9399 %
Double Excitation Contribution : 8.0601 %
||T1||/||T2|| : 3.3774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.282222 |
| 2 2 | 1 1 | 166 | | 0.597358 |
| 3 3 | 1 1 | 197 | | 0.597358 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.106173 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.110456 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.106173 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.064559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.191771
Printed all double excitations greater than 0.056781
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 2 roots.
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 4 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 0.1687575123 4.5921255068
2 0.1972167468 5.3665406705
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.916896896201720
@@ 1 2 -112.888437661725817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6269 %
Double Excitation Contribution (+/-): 0.6742 % / 0.6989 %
||T1||/||T2|| : 8.4751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.674208 |
| 3 3 | 1 1 | 197 | | 0.674208 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.057149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.198622
Printed all double excitations greater than 0.023436
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2742 %
Double Excitation Contribution (+/-): 0.2209 % / 1.5049 %
||T1||/||T2|| : 7.5461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.676193 |
| 3 3 | 1 1 | 197 | | 0.676193 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.079123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026274
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 7 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 0.2366239991 6.4388665528
2 0.4317741896 11.7491733658
3 0.4705707929 12.8048826427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.849030409448986
@@ 2 2 -112.653880218926304
@@ 2 3 -112.615083615681684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5167 %
Double Excitation Contribution : 5.4833 %
||T1||/||T2|| : 4.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.933843 |
| 2 1 | 2 3 | 64 | | -0.214225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071893 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072089 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.105160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0743 %
Double Excitation Contribution : 25.9257 %
||T1||/||T2|| : 1.6903
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 | 95 | | 0.210496 |
| 2 1 | 1 2 | 32 | | 0.786568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.161622 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.345612 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.190535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.172133
Printed all double excitations greater than 0.101835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8364 %
Double Excitation Contribution : 8.1636 %
||T1||/||T2|| : 3.3540
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 | 94 | | 0.780300 |
| 1 2 | 2 1 | 95 | | 0.477369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.063025 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083144 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.119040 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.062555 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.071220 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.064275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191663
Printed all double excitations greater than 0.057144
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
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
Vector nr. 10 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 0.1746008825 4.7511316976
2 0.3655144278 9.9461535298
3 0.4440770343 12.0839507978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.911053526029463
@@ 2 2 -112.720139980726003
@@ 2 3 -112.641577374297725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7889 %
Double Excitation Contribution (+/-): 0.2144 % / 0.9967 %
||T1||/||T2|| : 9.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.946596 |
| 2 1 | 2 3 | 64 | | -0.252298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.022996 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.037653 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.024063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7573 %
Double Excitation Contribution (+/-): 0.3917 % / 2.8510 %
||T1||/||T2|| : 5.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.927452 |
| 2 1 | 2 2 | 33 | | 0.247237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.042440 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.041056 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.087468 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.039796 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9167 %
Double Excitation Contribution (+/-): 0.2880 % / 1.7953 %
||T1||/||T2|| : 6.8557
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 | 94 | | 0.630034 |
| 1 2 | 2 1 | 95 | | 0.647313 |
| 1 2 | 4 1 | 97 | | -0.343144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.044064 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.031337 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.043049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028867
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 13 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 0.2366239991 6.4388665528
2 0.4317741896 11.7491733658
3 0.4705707929 12.8048826427
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.849030409449000
@@ 3 2 -112.653880218926304
@@ 3 3 -112.615083615681669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5167 %
Double Excitation Contribution : 5.4833 %
||T1||/||T2|| : 4.1518
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.933843 |
| 3 1 | 2 3 | 64 | | -0.214225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.105160 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.072089 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.194439
Printed all double excitations greater than 0.046833
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0743 %
Double Excitation Contribution : 25.9257 %
||T1||/||T2|| : 1.6903
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 | 111 | | 0.210496 |
| 3 1 | 1 2 | 32 | | 0.786568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.345612 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.161622 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.190535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.172133
Printed all double excitations greater than 0.101835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8364 %
Double Excitation Contribution : 8.1636 %
||T1||/||T2|| : 3.3540
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 | 110 | | 0.780300 |
| 1 3 | 2 1 | 111 | | 0.477369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083144 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.119040 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.062555 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.063025 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.071220 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.064275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.191663
Printed all double excitations greater than 0.057144
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
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
Vector nr. 16 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 0.1746008825 4.7511316976
2 0.3655144278 9.9461535298
3 0.4440770343 12.0839507978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.911053526029477
@@ 3 2 -112.720139980726017
@@ 3 3 -112.641577374297711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7889 %
Double Excitation Contribution (+/-): 0.2144 % / 0.9967 %
||T1||/||T2|| : 9.0315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.946596 |
| 3 1 | 2 3 | 64 | | -0.252298 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.037653 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.024063 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.022996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7573 %
Double Excitation Contribution (+/-): 0.3917 % / 2.8510 %
||T1||/||T2|| : 5.4625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.927452 |
| 3 1 | 2 2 | 33 | | 0.247237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039796 |
| 3 1 1 1 | 22 32 3 2 | 84 87 | (-) 14188 | -0.042440 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.087468 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.041056 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.070279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196731
Printed all double excitations greater than 0.036015
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9167 %
Double Excitation Contribution (+/-): 0.2880 % / 1.7953 %
||T1||/||T2|| : 6.8557
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 | 110 | | 0.630034 |
| 1 3 | 2 1 | 111 | | 0.647313 |
| 1 3 | 4 1 | 113 | | -0.343144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.031337 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.043049 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.044064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028867
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 19 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 0.2206541723 6.0043054595
2 0.2244523489 6.1076591041
3 0.5571758427 15.1615259269
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.865000236266781
@@ 4 2 -112.861202059601226
@@ 4 3 -112.528478565896947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5909 %
Double Excitation Contribution : 7.4091 %
||T1||/||T2|| : 3.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.657992 |
| 3 2 | 1 1 | 49 | | -0.657991 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.097300 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.097300 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.097300 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.097300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.192448
Printed all double excitations greater than 0.054439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9042 %
Double Excitation Contribution : 10.0958 %
||T1||/||T2|| : 2.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.648628 |
| 3 2 | 1 1 | 49 | | 0.648628 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.122191 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.110194 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.110194 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.122191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.189636
Printed all double excitations greater than 0.063548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8842 %
Double Excitation Contribution : 8.1158 %
||T1||/||T2|| : 3.3648
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 | 81 | | 0.650986 |
| 3 2 | 2 1 | 50 | | 0.651019 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.101254 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.075956 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.075953 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.101249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.191713
Printed all double excitations greater than 0.056976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
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
Vector nr. 22 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 0.1972175348 5.3665621122
2 0.2144402132 5.8352150304
3 0.5557807885 15.1235645737
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.888436873754756
@@ 4 2 -112.871214195387381
@@ 4 3 -112.529873620002363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2742 %
Double Excitation Contribution (+/-): 0.2210 % / 1.5048 %
||T1||/||T2|| : 7.5462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.676195 |
| 3 2 | 1 1 | 49 | | 0.676195 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044597 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034525 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034525 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.198267
Printed all double excitations greater than 0.026274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5601 %
Double Excitation Contribution (+/-): 0.2234 % / 2.2165 %
||T1||/||T2|| : 6.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.675595 |
| 3 2 | 1 1 | 49 | | -0.675594 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.057494 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.040895 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.040895 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5486 %
Double Excitation Contribution (+/-): 0.3324 % / 2.1190 %
||T1||/||T2|| : 6.3081
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 | 81 | | 0.671960 |
| 3 2 | 2 1 | 50 | | 0.672084 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.050691 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.040867 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.040859 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.050682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.197533
Printed all double excitations greater than 0.031314
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.0856544085493454
Iter. 1: Coupled cluster CC3 energy : -113.1246763602572400
Iter. 2: Coupled cluster CC3 energy : -113.1198238189825531
Iter. 3: Coupled cluster CC3 energy : -113.1213110293915065
Iter. 4: Coupled cluster CC3 energy : -113.1221114174292808
Iter. 5: Coupled cluster CC3 energy : -113.1220653633462092
Iter. 6: Coupled cluster CC3 energy : -113.1221010661918598
Iter. 7: Coupled cluster CC3 energy : -113.1221099643554879
Iter. 8: Coupled cluster CC3 energy : -113.1221091931939640
Iter. 9: Coupled cluster CC3 energy : -113.1221093868289103
Iter. 10: Coupled cluster CC3 energy : -113.1221093159453090
Iter. 11: Coupled cluster CC3 energy : -113.1221093834716669
Iter. 12: Coupled cluster CC3 energy : -113.1221094224462433
Iter. 13: Coupled cluster CC3 energy : -113.1221094230761821
CC3 energy converged to within 0.10D-07 is -113.122109423076
Final 2-norm of the CC vector function: 8.34467146D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6745372678
Total RSTAR energy: -113.0856544085
Total CC3 energy: -113.1221094231
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 2 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
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.355972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2306834946 6.2772172032
2 0.3514506196 9.5634578406
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.891425928448413
@@ 1 2 -112.770658803482320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7993 %
Double Excitation Contribution : 10.2007 %
||T1||/||T2|| : 2.9670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.648666 |
| 3 3 | 1 1 | 197 | | -0.648666 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.146008 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082623 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.146008 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.189525
Printed all double excitations greater than 0.063877
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0843 %
Double Excitation Contribution : 14.9157 %
||T1||/||T2|| : 2.3884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.273316 |
| 2 2 | 1 1 | 166 | | 0.565929 |
| 3 3 | 1 1 | 197 | | 0.565929 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.151157 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.078274 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.175903 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.151157 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.078274 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.098479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9021
Printed all single excitations greater than 0.184482
Printed all double excitations greater than 0.077242
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= 0.351451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230706 6.277817
2 0.351437 9.563088
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.770672400675494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8098 %
Double Excitation Contribution : 10.1902 %
||T1||/||T2|| : 2.9687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.648706 |
| 3 3 | 1 1 | 197 | | -0.648706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.145898 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.082545 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.145898 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.082545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.189536
Printed all double excitations greater than 0.063844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1249 %
Double Excitation Contribution : 14.8751 %
||T1||/||T2|| : 2.3922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 114 | | 0.273263 |
| 2 2 | 1 1 | 166 | | 0.566154 |
| 3 3 | 1 1 | 197 | | 0.566154 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.150925 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.078134 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.175451 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.150925 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.078134 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.098399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.184526
Printed all double excitations greater than 0.077136
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231286 6.293608
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231285 6.293582
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.890824529445936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0854 %
Double Excitation Contribution : 9.9146 %
||T1||/||T2|| : 3.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.649733 |
| 3 3 | 1 1 | 197 | | -0.649733 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.142936 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.080636 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.142936 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.080636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.189827
Printed all double excitations greater than 0.062975
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 2 roots.
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 4 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= 0.197217
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1813519535 4.9348376852
2 0.2074276325 5.6443930046
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.940757469528322
@@ 1 2 -112.914681790543071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0430 %
Double Excitation Contribution (+/-): 1.1318 % / 0.8252 %
||T1||/||T2|| : 7.0781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.672768 |
| 3 3 | 1 1 | 197 | | 0.672768 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.079773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4821 %
Double Excitation Contribution (+/-): 0.2541 % / 2.2638 %
||T1||/||T2|| : 6.2222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.673914 |
| 3 3 | 1 1 | 197 | | 0.673914 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.105346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197466
Printed all double excitations greater than 0.031736
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181360 4.935068
2 0.207415 5.644056
Converged root to diff. 0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.914694162377330
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0374 %
Double Excitation Contribution (+/-): 1.1368 % / 0.8258 %
||T1||/||T2|| : 7.0678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.672750 |
| 3 3 | 1 1 | 197 | | 0.672750 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.080003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198028
Printed all double excitations greater than 0.028018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4751 %
Double Excitation Contribution (+/-): 0.2543 % / 2.2706 %
||T1||/||T2|| : 6.2133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.673889 |
| 3 3 | 1 1 | 197 | | 0.673889 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.105581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.031780
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181333 4.934333
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.940776030432176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0517 %
Double Excitation Contribution (+/-): 1.1236 % / 0.8247 %
||T1||/||T2|| : 7.0941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.672798 |
| 3 3 | 1 1 | 197 | | 0.672798 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.079378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027916
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 7 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= 0.470571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2350909327 6.3971496934
2 0.3946919343 10.7401138676
3 0.4727627398 12.8645285516
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.887018490398049
@@ 2 2 -112.727417488820976
@@ 2 3 -112.649346683320729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1885 %
Double Excitation Contribution : 7.8115 %
||T1||/||T2|| : 3.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.927468 |
| 2 1 | 2 3 | 64 | | -0.196047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101077 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080261 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6727 %
Double Excitation Contribution : 52.3273 %
||T1||/||T2|| : 0.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.651028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.255999 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.507324 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.308926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.138091
Printed all double excitations greater than 0.144675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0394 %
Double Excitation Contribution : 13.9606 %
||T1||/||T2|| : 2.4825
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 | 94 | | 0.694262 |
| 1 2 | 2 1 | 95 | | 0.551494 |
| 1 2 | 4 1 | 97 | | -0.228895 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.095195 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.137896 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.083549 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.146049 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.125329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.185515
Printed all double excitations greater than 0.074728
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235077 6.396759
2 0.394628 10.738370
3 0.472757 12.864375
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.649352334752720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1846 %
Double Excitation Contribution : 7.8154 %
||T1||/||T2|| : 3.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.927454 |
| 2 1 | 2 3 | 64 | | -0.196032 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101126 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080269 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.138932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192026
Printed all double excitations greater than 0.055912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6481 %
Double Excitation Contribution : 52.3519 %
||T1||/||T2|| : 0.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.650870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.256129 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.507459 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.308971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.138055
Printed all double excitations greater than 0.144709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0357 %
Double Excitation Contribution : 13.9643 %
||T1||/||T2|| : 2.4822
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 | 94 | | 0.694230 |
| 1 2 | 2 1 | 95 | | 0.551495 |
| 1 2 | 4 1 | 97 | | -0.228896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.095224 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.137947 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.083589 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.146070 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.125312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.185511
Printed all double excitations greater than 0.074738
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235576 6.410354
2 0.396792 10.797272
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235562 6.409969
2 0.396735 10.795720
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.725374018037542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3304 %
Double Excitation Contribution : 7.6696 %
||T1||/||T2|| : 3.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.927988 |
| 2 1 | 2 3 | 64 | | -0.196718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099242 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080066 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.137025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192177
Printed all double excitations greater than 0.055388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5227 %
Double Excitation Contribution : 51.4773 %
||T1||/||T2|| : 0.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.656453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.250894 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.502612 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.307577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.139316
Printed all double excitations greater than 0.143495
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236530 6.436309
Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236525 6.436174
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.885584368024453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5844 %
Double Excitation Contribution : 7.4156 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.928897 |
| 2 1 | 2 3 | 64 | | -0.197939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095946 |
| 1 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.079657 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.133631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054463
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
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
Vector nr. 10 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= 0.444077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1730395166 4.7086447686
2 0.3518117086 9.5732835711
3 0.4102420134 11.1632530457
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.949069906517309
@@ 2 2 -112.770297714521263
@@ 2 3 -112.711867409674653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1713 %
Double Excitation Contribution (+/-): 0.3267 % / 1.5020 %
||T1||/||T2|| : 7.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.944791 |
| 2 1 | 2 3 | 64 | | -0.236757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033610 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.051537 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027975 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.028147 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9139 %
Double Excitation Contribution (+/-): 1.7061 % / 9.3800 %
||T1||/||T2|| : 2.8320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.881470 |
| 2 1 | 2 2 | 33 | | 0.230071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.109061 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.172033 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.073672 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.173317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.188588
Printed all double excitations greater than 0.066592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7778 %
Double Excitation Contribution (+/-): 10.6539 % / 56.5683 %
||T1||/||T2|| : 0.6983
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 | 95 | | 0.172908 |
| 1 2 | 4 1 | 97 | | -0.131001 |
| 2 1 | 1 2 | 32 | | -0.476862 |
| 2 1 | 2 2 | 33 | | 0.115389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.279444 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.435699 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.498415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8967
Printed all single excitations greater than 0.114504
Printed all double excitations greater than 0.163978
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
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173310 4.716007
2 0.352369 9.588459
3 0.411400 11.194775
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
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173303 4.715825
2 0.352366 9.588378
3 0.411363 11.193744
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.710746904023736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1840 %
Double Excitation Contribution (+/-): 0.3244 % / 1.4916 %
||T1||/||T2|| : 7.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.944879 |
| 2 1 | 2 3 | 64 | | -0.237019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.033354 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.051252 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027754 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.028037 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1803 %
Double Excitation Contribution (+/-): 1.6424 % / 9.1774 %
||T1||/||T2|| : 2.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.883393 |
| 2 1 | 2 2 | 33 | | 0.230515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.106751 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.169746 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.072647 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.171262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.188871
Printed all double excitations greater than 0.065787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5591 %
Double Excitation Contribution (+/-): 10.7204 % / 56.7205 %
||T1||/||T2|| : 0.6948
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 | 95 | | 0.177947 |
| 1 2 | 4 1 | 97 | | -0.133822 |
| 2 1 | 1 2 | 32 | | -0.471853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.280338 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.434806 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.164438 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.499890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.114121
Printed all double excitations greater than 0.164245
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= 0.352366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173753 4.728070
2 0.353265 9.612837
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= 0.353265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173749 4.727952
2 0.353268 9.612923
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.768841002679636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2047 %
Double Excitation Contribution (+/-): 0.3206 % / 1.4747 %
||T1||/||T2|| : 7.3960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.945026 |
| 2 1 | 2 3 | 64 | | -0.237460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.032946 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.050786 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.027407 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.027857 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6064 %
Double Excitation Contribution (+/-): 1.5430 % / 8.8506 %
||T1||/||T2|| : 2.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.886437 |
| 2 1 | 2 2 | 33 | | 0.231263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.103040 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.166107 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.071012 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.167792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189321
Printed all double excitations greater than 0.064478
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174988 4.761654
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174983 4.761526
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.947126557231783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2611 %
Double Excitation Contribution (+/-): 0.3108 % / 1.4281 %
||T1||/||T2|| : 7.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.945410 |
| 2 1 | 2 3 | 64 | | -0.238600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.031868 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.049547 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.026393 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.027312 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026373
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 13 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= 0.470571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2350909327 6.3971496934
2 0.3946919343 10.7401138676
3 0.4727627398 12.8645285516
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.887018490398049
@@ 3 2 -112.727417488820961
@@ 3 3 -112.649346683320744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1885 %
Double Excitation Contribution : 7.8115 %
||T1||/||T2|| : 3.4353
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.927468 |
| 3 1 | 2 3 | 64 | | -0.196047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138883 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080261 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6727 %
Double Excitation Contribution : 52.3273 %
||T1||/||T2|| : 0.9545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.651028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.507324 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.255999 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.308926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.138091
Printed all double excitations greater than 0.144675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0394 %
Double Excitation Contribution : 13.9606 %
||T1||/||T2|| : 2.4825
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 | 110 | | 0.694262 |
| 1 3 | 2 1 | 111 | | 0.551494 |
| 1 3 | 4 1 | 113 | | -0.228895 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.137896 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.095195 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.083549 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.125329 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.146049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.185515
Printed all double excitations greater than 0.074728
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.472763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235077 6.396759
2 0.394628 10.738370
3 0.472757 12.864375
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.649352334752749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1846 %
Double Excitation Contribution : 7.8154 %
||T1||/||T2|| : 3.4344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.927454 |
| 3 1 | 2 3 | 64 | | -0.196032 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.138932 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080269 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192026
Printed all double excitations greater than 0.055912
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.6481 %
Double Excitation Contribution : 52.3519 %
||T1||/||T2|| : 0.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.650870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.507459 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.256129 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.308971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9177
Printed all single excitations greater than 0.138055
Printed all double excitations greater than 0.144709
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0357 %
Double Excitation Contribution : 13.9643 %
||T1||/||T2|| : 2.4822
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 | 110 | | 0.694230 |
| 1 3 | 2 1 | 111 | | 0.551495 |
| 1 3 | 4 1 | 113 | | -0.228896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.137947 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.095224 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.083589 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.125312 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | 0.146070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.185511
Printed all double excitations greater than 0.074738
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235576 6.410354
2 0.396792 10.797272
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.396792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235562 6.409969
2 0.396735 10.795720
Converged root to diff. 0.000057 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.725374018037527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3304 %
Double Excitation Contribution : 7.6696 %
||T1||/||T2|| : 3.4697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.927988 |
| 3 1 | 2 3 | 64 | | -0.196718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.137025 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.080066 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.192177
Printed all double excitations greater than 0.055388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.5227 %
Double Excitation Contribution : 51.4773 %
||T1||/||T2|| : 0.9709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.656453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.502612 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.250894 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.307577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9171
Printed all single excitations greater than 0.139316
Printed all double excitations greater than 0.143495
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236530 6.436309
Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236530
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236525 6.436174
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.885584368024453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5844 %
Double Excitation Contribution : 7.4156 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.928897 |
| 3 1 | 2 3 | 64 | | -0.197939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.133631 |
| 4 1 2 1 | 6 44 1 1 | 99 44 | 7151 | -0.079657 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.095946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192442
Printed all double excitations greater than 0.054463
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
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
Vector nr. 16 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= 0.444077
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1730395166 4.7086447686
2 0.3518117086 9.5732835711
3 0.4102420134 11.1632530457
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.949069906517295
@@ 3 2 -112.770297714521249
@@ 3 3 -112.711867409674639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1713 %
Double Excitation Contribution (+/-): 0.3267 % / 1.5020 %
||T1||/||T2|| : 7.3270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.944791 |
| 3 1 | 2 3 | 64 | | -0.236757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027975 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.051537 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039216 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033610 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.028147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198163
Printed all double excitations greater than 0.027046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9139 %
Double Excitation Contribution (+/-): 1.7061 % / 9.3800 %
||T1||/||T2|| : 2.8320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.881470 |
| 3 1 | 2 2 | 33 | | 0.230071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.073672 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.172033 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.109061 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.173317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.188588
Printed all double excitations greater than 0.066592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7778 %
Double Excitation Contribution (+/-): 10.6539 % / 56.5683 %
||T1||/||T2|| : 0.6983
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 | 111 | | 0.172908 |
| 1 3 | 4 1 | 113 | | -0.131001 |
| 3 1 | 1 2 | 32 | | -0.476862 |
| 3 1 | 2 2 | 33 | | 0.115389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.435699 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.279444 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.498415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8967
Printed all single excitations greater than 0.114504
Printed all double excitations greater than 0.163978
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
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173310 4.716007
2 0.352369 9.588459
3 0.411400 11.194775
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
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173303 4.715825
2 0.352366 9.588378
3 0.411363 11.193744
Converged root to diff. 0.000038 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.710746904023736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1840 %
Double Excitation Contribution (+/-): 0.3244 % / 1.4916 %
||T1||/||T2|| : 7.3531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.944879 |
| 3 1 | 2 3 | 64 | | -0.237019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027754 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.051252 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038975 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.033354 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.028037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198176
Printed all double excitations greater than 0.026951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1803 %
Double Excitation Contribution (+/-): 1.6424 % / 9.1774 %
||T1||/||T2|| : 2.8710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.883393 |
| 3 1 | 2 2 | 33 | | 0.230515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.072647 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.169746 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.106751 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.171262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.188871
Printed all double excitations greater than 0.065787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.5591 %
Double Excitation Contribution (+/-): 10.7204 % / 56.7205 %
||T1||/||T2|| : 0.6948
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 | 111 | | 0.177947 |
| 1 3 | 4 1 | 113 | | -0.133822 |
| 3 1 | 1 2 | 32 | | -0.471853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.434806 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.280338 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.499890 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.164438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.114121
Printed all double excitations greater than 0.164245
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= 0.352366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173753 4.728070
2 0.353265 9.612837
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= 0.353265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.173749 4.727952
2 0.353268 9.612923
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.768841002679636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2047 %
Double Excitation Contribution (+/-): 0.3206 % / 1.4747 %
||T1||/||T2|| : 7.3960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.945026 |
| 3 1 | 2 3 | 64 | | -0.237460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027407 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.050786 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038575 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.032946 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.027857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198197
Printed all double excitations greater than 0.026798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6064 %
Double Excitation Contribution (+/-): 1.5430 % / 8.8506 %
||T1||/||T2|| : 2.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.886437 |
| 3 1 | 2 2 | 33 | | 0.231263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.071012 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.166107 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.103040 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.167792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.189321
Printed all double excitations greater than 0.064478
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.173749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174988 4.761654
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.174988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.174983 4.761526
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.947126557231783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2611 %
Double Excitation Contribution (+/-): 0.3108 % / 1.4281 %
||T1||/||T2|| : 7.5172
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.945410 |
| 3 1 | 2 3 | 64 | | -0.238600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.026393 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.049547 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037404 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.031868 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.027312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198253
Printed all double excitations greater than 0.026373
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 19 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= 0.557176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2261737400 6.1545005365
2 0.2295799631 6.2471885819
3 0.4916528200 13.3785537834
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.895935683107879
@@ 4 2 -112.892529460009854
@@ 4 3 -112.630456603058377
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8435 %
Double Excitation Contribution : 12.1565 %
||T1||/||T2|| : 2.6881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.641074 |
| 3 2 | 1 1 | 49 | | -0.641074 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.134922 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.134922 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.134922 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.134922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.187450
Printed all double excitations greater than 0.069732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0003 %
Double Excitation Contribution : 14.9997 %
||T1||/||T2|| : 2.3805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.631029 |
| 3 2 | 1 1 | 49 | | 0.631029 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.155467 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.142088 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.142088 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.155467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.184391
Printed all double excitations greater than 0.077459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8016 %
Double Excitation Contribution : 98.1984 %
||T1||/||T2|| : 0.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.041779 |
| 3 2 | 1 1 | 49 | | 0.041779 |
| 4 1 | 1 3 | 33 | | -0.109488 |
| 4 1 | 3 3 | 35 | | -0.037777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.903987 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.205663 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.205663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.026845
Printed all double excitations greater than 0.198190
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226434 6.161589
2 0.229962 6.257598
3 0.494523 13.456660
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226414 6.161043
2 0.229939 6.256972
3 0.494401 13.453333
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226415 6.161063
2 0.229940 6.256996
3 0.494406 13.453474
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.627703329803126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1596 %
Double Excitation Contribution : 11.8404 %
||T1||/||T2|| : 2.7287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.642254 |
| 3 2 | 1 1 | 49 | | -0.642254 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.132533 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.132533 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.132533 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.132533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.187787
Printed all double excitations greater than 0.068820
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3189 %
Double Excitation Contribution : 14.6811 %
||T1||/||T2|| : 2.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.632235 |
| 3 2 | 1 1 | 49 | | 0.632235 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.153333 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.140012 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.140012 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.153333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.184736
Printed all double excitations greater than 0.076632
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8349 %
Double Excitation Contribution : 98.1651 %
||T1||/||T2|| : 0.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.041330 |
| 3 2 | 1 1 | 49 | | 0.041330 |
| 4 1 | 1 3 | 33 | | -0.111217 |
| 4 1 | 3 3 | 35 | | -0.038082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.903791 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.205847 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.205847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.027092
Printed all double excitations greater than 0.198157
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.229940
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227399 6.187830
2 0.231288 6.293662
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.231288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227393 6.187667
2 0.231281 6.293468
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.890828726898150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1416 %
Double Excitation Contribution : 10.8584 %
||T1||/||T2|| : 2.8652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.645908 |
| 3 2 | 1 1 | 49 | | -0.645908 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.124959 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.124959 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.124959 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.124959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.188830
Printed all double excitations greater than 0.065904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3298 %
Double Excitation Contribution : 13.6702 %
||T1||/||T2|| : 2.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.636048 |
| 3 2 | 1 1 | 49 | | 0.636048 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.146466 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.133343 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.133343 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.146466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.185828
Printed all double excitations greater than 0.073946
Vector nr. 17 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227411 6.188162
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.894698661321570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1475 %
Double Excitation Contribution : 10.8525 %
||T1||/||T2|| : 2.8661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.645932 |
| 3 2 | 1 1 | 49 | | -0.645932 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.124917 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.124917 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.124917 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.124917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.188836
Printed all double excitations greater than 0.065886
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
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
Vector nr. 22 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= 0.555781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2071589918 5.6370829171
2 0.2207876368 6.0079372147
3 0.4452844808 12.1168070902
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.914950431325749
@@ 4 2 -112.901321786242761
@@ 4 3 -112.676824942260723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1169 %
Double Excitation Contribution (+/-): 0.2587 % / 2.6244 %
||T1||/||T2|| : 5.8039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.672557 |
| 3 2 | 1 1 | 49 | | 0.672556 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.065844 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051805 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051805 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.065844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1578 %
Double Excitation Contribution (+/-): 0.2771 % / 3.5650 %
||T1||/||T2|| : 5.0027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.671060 |
| 3 2 | 1 1 | 49 | | -0.671060 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.077951 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.056867 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.056867 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.077951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9588
Printed all single excitations greater than 0.196120
Printed all double excitations greater than 0.039203
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4051 %
Double Excitation Contribution (+/-): 7.7248 % / 90.8701 %
||T1||/||T2|| : 0.1194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.080697 |
| 3 2 | 1 1 | 49 | | -0.080697 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.199508 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.245938 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.853288 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.220315 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.220315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.023707
Printed all double excitations greater than 0.198590
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
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.445284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207203 5.638269
2 0.221209 6.019407
3 0.450391 12.255755
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
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207188 5.637885
2 0.221186 6.018782
3 0.450167 12.249659
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
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207187 5.637847
2 0.221185 6.018749
3 0.450177 12.249927
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.671932860451207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2542 %
Double Excitation Contribution (+/-): 0.2575 % / 2.4884 %
||T1||/||T2|| : 5.9514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.673070 |
| 3 2 | 1 1 | 49 | | 0.673070 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063506 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.049596 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.049596 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.063506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.197235
Printed all double excitations greater than 0.033141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3182 %
Double Excitation Contribution (+/-): 0.2746 % / 3.4072 %
||T1||/||T2|| : 5.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.671663 |
| 3 2 | 1 1 | 49 | | -0.671663 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.075706 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054758 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.054758 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.075706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3662 %
Double Excitation Contribution (+/-): 7.7298 % / 90.9039 %
||T1||/||T2|| : 0.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.079616 |
| 3 2 | 1 1 | 49 | | -0.079616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.200942 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.246015 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.853510 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.220449 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.220449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.023377
Printed all double excitations greater than 0.198629
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= 0.221185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207401 5.643664
2 0.222011 6.041220
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= 0.222011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207405 5.643765
2 0.222014 6.041308
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.900095420973457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4647 %
Double Excitation Contribution (+/-): 0.2543 % / 2.2809 %
||T1||/||T2|| : 6.2003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.673847 |
| 3 2 | 1 1 | 49 | | 0.673847 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059803 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046149 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046149 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197448
Printed all double excitations greater than 0.031845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5699 %
Double Excitation Contribution (+/-): 0.2694 % / 3.1607 %
||T1||/||T2|| : 5.3060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.672597 |
| 3 2 | 1 1 | 49 | | -0.672597 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.072075 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051444 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.051444 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.072075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196540
Printed all double excitations greater than 0.037041
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207416 5.644067
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.914693771234113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4745 %
Double Excitation Contribution (+/-): 0.2540 % / 2.2715 %
||T1||/||T2|| : 6.2125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.673882 |
| 3 2 | 1 1 | 49 | | 0.673882 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059636 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045988 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045988 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.059636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.197458
Printed all double excitations greater than 0.031784
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6745372678
Total MP2 energy: -113.1007010445
Total CC2 energy: -113.1272481039
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2561253 | 6.96952 | 56212.997 | 94.12 |
| ^1A1 | 2 | 0.3291540 | 8.95674 | 72240.959 | 90.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1957924 | 5.32778 | 42971.468 | 98.46 |
| ^3A1 | 2 | 0.2225405 | 6.05564 | 48841.999 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2437355 | 6.63238 | 53493.763 | 94.39 |
| ^1B1 | 2 | 0.4495766 | 12.23360 | 98670.653 | 89.27 |
| ^1B1 | 3 | 0.4787874 | 13.02847 | 105081.697 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1859135 | 5.05896 | 40803.300 | 98.84 |
| ^3B1 | 2 | 0.3713017 | 10.10363 | 81491.310 | 97.30 |
| ^3B1 | 3 | 0.4607939 | 12.53884 | 101132.567 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2437355 | 6.63238 | 53493.763 | 94.39 |
| ^1B2 | 2 | 0.4495766 | 12.23360 | 98670.653 | 89.27 |
| ^1B2 | 3 | 0.4787874 | 13.02847 | 105081.697 | 92.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1859135 | 5.05896 | 40803.300 | 98.84 |
| ^3B2 | 2 | 0.3713017 | 10.10363 | 81491.310 | 97.30 |
| ^3B2 | 3 | 0.4607939 | 12.53884 | 101132.567 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2452454 | 6.67347 | 53825.142 | 93.26 |
| ^1A2 | 2 | 0.2561244 | 6.96950 | 56212.802 | 92.09 |
| ^1A2 | 3 | 0.5558064 | 15.12426 | 121985.411 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2225384 | 6.05558 | 48841.543 | 98.20 |
| ^3A2 | 2 | 0.2438847 | 6.63644 | 53526.498 | 97.79 |
| ^3A2 | 3 | 0.5561772 | 15.13435 | 122066.791 | 97.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8711228398
2 ^1A1 -112.7980940731
1 ^3A1 -112.9314556884
2 ^3A1 -112.9047075783
1 ^1B1 -112.8835125812
2 ^1B1 -112.6776715237
3 ^1B1 -112.6484606596
1 ^3B1 -112.9413345893
2 ^3B1 -112.7559463712
3 ^3B1 -112.6664542200
1 ^1B2 -112.8835125812
2 ^1B2 -112.6776715237
3 ^1B2 -112.6484606596
1 ^3B2 -112.9413345893
2 ^3B2 -112.7559463712
3 ^3B2 -112.6664542200
1 ^1A2 -112.8820027080
2 ^1A2 -112.8711237292
3 ^1A2 -112.5714416700
1 ^3A2 -112.9047096567
2 ^3A2 -112.8833634340
3 ^3A2 -112.5710708740
Total SCF energy: -112.6745372678
Total RSTAR energy: -113.1272481039
Total CCSD energy: -113.0856544085
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2244525 | 6.10766 | 49261.640 | 92.57 |
| ^1A1 | 2 | 0.3559722 | 9.68650 | 78126.858 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1687575 | 4.59213 | 37037.992 | 98.63 |
| ^3A1 | 2 | 0.1972167 | 5.36654 | 43284.072 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2366240 | 6.43887 | 51932.964 | 94.52 |
| ^1B1 | 2 | 0.4317742 | 11.74917 | 94763.480 | 74.07 |
| ^1B1 | 3 | 0.4705708 | 12.80488 | 103278.350 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1746009 | 4.75113 | 38320.464 | 98.79 |
| ^3B1 | 2 | 0.3655144 | 9.94615 | 80221.144 | 96.76 |
| ^3B1 | 3 | 0.4440770 | 12.08395 | 97463.642 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2366240 | 6.43887 | 51932.964 | 94.52 |
| ^1B2 | 2 | 0.4317742 | 11.74917 | 94763.480 | 74.07 |
| ^1B2 | 3 | 0.4705708 | 12.80488 | 103278.350 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1746009 | 4.75113 | 38320.464 | 98.79 |
| ^3B2 | 2 | 0.3655144 | 9.94615 | 80221.144 | 96.76 |
| ^3B2 | 3 | 0.4440770 | 12.08395 | 97463.642 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2206542 | 6.00431 | 48427.993 | 92.59 |
| ^1A2 | 2 | 0.2244523 | 6.10766 | 49261.596 | 89.90 |
| ^1A2 | 3 | 0.5571758 | 15.16153 | 122285.962 | 91.88 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1972175 | 5.36656 | 43284.245 | 98.27 |
| ^3A2 | 2 | 0.2144402 | 5.83522 | 47064.186 | 97.56 |
| ^3A2 | 3 | 0.5557808 | 15.12356 | 121979.783 | 97.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8612018614
2 ^1A1 -112.7296822500
1 ^3A1 -112.9168968962
2 ^3A1 -112.8884376617
1 ^1B1 -112.8490304094
2 ^1B1 -112.6538802189
3 ^1B1 -112.6150836157
1 ^3B1 -112.9110535260
2 ^3B1 -112.7201399807
3 ^3B1 -112.6415773743
1 ^1B2 -112.8490304094
2 ^1B2 -112.6538802189
3 ^1B2 -112.6150836157
1 ^3B2 -112.9110535260
2 ^3B2 -112.7201399807
3 ^3B2 -112.6415773743
1 ^1A2 -112.8650002363
2 ^1A2 -112.8612020596
3 ^1A2 -112.5284785659
1 ^3A2 -112.8884368738
2 ^3A2 -112.8712141954
3 ^3A2 -112.5298736200
Total SCF energy: -112.6745372678
Total RSTAR energy: -113.0856544085
Total CC3 energy: -113.1221094231
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2312849 | 6.29358 | 50761.166 | 90.09 |
| ^1A1 | 2 | 0.3514370 | 9.56309 | 77131.510 | 85.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1813334 | 4.93433 | 39798.079 | 98.05 |
| ^3A1 | 2 | 0.2074153 | 5.64406 | 45522.387 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2365251 | 6.43617 | 51911.249 | 92.58 |
| ^1B1 | 2 | 0.3967354 | 10.79572 | 87073.356 | 48.52 |
| ^1B1 | 3 | 0.4727571 | 12.86437 | 103758.187 | 86.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1749829 | 4.76153 | 38404.300 | 98.26 |
| ^3B1 | 2 | 0.3532684 | 9.61292 | 77533.456 | 89.61 |
| ^3B1 | 3 | 0.4113625 | 11.19374 | 90283.636 | 32.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2365251 | 6.43617 | 51911.249 | 92.58 |
| ^1B2 | 2 | 0.3967354 | 10.79572 | 87073.356 | 48.52 |
| ^1B2 | 3 | 0.4727571 | 12.86437 | 103758.187 | 86.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1749829 | 4.76153 | 38404.300 | 98.26 |
| ^3B2 | 2 | 0.3532684 | 9.61292 | 77533.456 | 89.61 |
| ^3B2 | 3 | 0.4113625 | 11.19374 | 90283.636 | 32.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2274108 | 6.18816 | 49910.893 | 89.15 |
| ^1A2 | 2 | 0.2312807 | 6.29347 | 50760.245 | 86.33 |
| ^1A2 | 3 | 0.4944061 | 13.45347 | 108509.594 | 1.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2074157 | 5.64407 | 45522.473 | 97.47 |
| ^3A2 | 2 | 0.2220140 | 6.04131 | 48726.441 | 96.57 |
| ^3A2 | 3 | 0.4501766 | 12.24993 | 98802.334 | 1.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8908245294
2 ^1A1 -112.7706724007
1 ^3A1 -112.9407760304
2 ^3A1 -112.9146941624
1 ^1B1 -112.8855843680
2 ^1B1 -112.7253740180
3 ^1B1 -112.6493523348
1 ^3B1 -112.9471265572
2 ^3B1 -112.7688410027
3 ^3B1 -112.7107469040
1 ^1B2 -112.8855843680
2 ^1B2 -112.7253740180
3 ^1B2 -112.6493523348
1 ^3B2 -112.9471265572
2 ^3B2 -112.7688410027
3 ^3B2 -112.7107469040
1 ^1A2 -112.8946986613
2 ^1A2 -112.8908287269
3 ^1A2 -112.6277033298
1 ^3A2 -112.9146937712
2 ^3A2 -112.9000954210
3 ^3A2 -112.6719328605
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 48663.279 12210.623
Date and time (Linux) : Thu Jan 23 20:32:32 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 31 minutes 11 seconds
Total wall time used in DALTON: 3 hours 23 minutes 33 seconds
Date and time (Linux) : Thu Jan 23 20:32:32 2020
Host name : nazare053.cluster
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