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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:25:22 2020
Host name : nazare034.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.94302840 Isotope 1
6 : 0.00000000 0.00000000 -1.25697160 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 -1.2569715964
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.292480 0.000000 1.000000 0.000000
IC 9.292480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 54385.80 MHz ( 1.814115 cm-1)
@ Nuclear repulsion energy : 21.818181818182 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 0.00239765 0.00609422 0.02032812
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.30 seconds
Total CPU time used in HERMIT: 4.61 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
-0.147776
Huckel EWMO eigenvalues for symmetry : 2
-0.710251 -0.312849
Huckel EWMO eigenvalues for symmetry : 3
-0.710251 -0.312849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:25:24 2020
Host name : nazare034.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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -112.513686913 2.49D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.006137
@ MULPOP C 0.35; O -0.35;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.767695544 5.15D-01 -2.54D-01 5 1 1 0
Virial theorem: -V/T = 2.001142
@ MULPOP C 0.22; O -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.779789436 1.65D-01 -1.21D-02 5 1 1 0
Virial theorem: -V/T = 2.001828
@ MULPOP C 0.27; O -0.27;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.781005127 1.06D-01 -1.22D-03 5 1 1 0
Virial theorem: -V/T = 2.003809
@ MULPOP C 0.19; O -0.19;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.781542697 1.43D-02 -5.38D-04 5 1 1 0
Virial theorem: -V/T = 2.002794
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 6 -112.781564571 4.21D-03 -2.19D-05 5 1 1 0
Virial theorem: -V/T = 2.002863
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 7 -112.781566028 6.54D-04 -1.46D-06 5 1 1 0
Virial theorem: -V/T = 2.002877
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 8 -112.781566082 1.46D-04 -5.41D-08 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 9 -112.781566084 1.27D-05 -2.20D-09 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 10 -112.781566084 1.70D-06 -2.32D-11 5 1 1 0
Virial theorem: -V/T = 2.002878
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 11 -112.781566084 3.61D-07 -3.98D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.781566084143 3.61D-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 -20.66585929 -11.37607215 -1.49682407 -0.80125474 -0.55847607
0.19596641 0.22138566 0.41805596 0.56135449 0.64139675
0.72545159 0.83098095 1.07437965 1.20241643 1.29721792
1.63674812 1.72379416 1.88587716 2.05472518 2.13153935
2.13224133 2.53640476 3.13926933 3.53987975 3.76899691
2 B1 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362
0.98267206 1.59262337 1.86530070 1.87221150 2.08116834
2.29419890 2.82331586 3.42579849 3.94117269 4.04761497
4.45674544 5.03513396 5.21887033 6.18859837 6.22087575
6.41661243
3 B2 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362
0.98267206 1.59262337 1.86530070 1.87221150 2.08116834
2.29419890 2.82331586 3.42579849 3.94117269 4.04761497
4.45674544 5.03513396 5.21887033 6.18859837 6.22087575
6.41661243
4 A2 0.56135449 1.29721792 1.72379416 2.13224133 3.76899691
3.86307524 4.20276436 5.04918243 6.04462064 6.24095008
7.41414936 9.27516384 10.35617311 11.82863291 12.13529480
21.67151539
E(LUMO) : 0.11439522 au (symmetry 3)
- E(HOMO) : -0.55847607 au (symmetry 1)
------------------------------------------
gap : 0.67287130 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.537 0.921
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.781566084143
@ Nuclear repulsion: 21.818181818182
@ Electronic energy: -134.599747902325
@ Final gradient norm: 0.000000360789
Date and time (Linux) : Wed Jan 22 15:25:25 2020
Host name : nazare034.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0025 -0.0123 -0.0053 0.0002 0.0110 -0.0034
2 C :s 0.0004 0.0111 0.4215 0.5848 0.5916 -0.1585 0.2844
3 C :s 0.0002 0.0031 0.0102 0.0177 -0.0329 -1.1151 0.9774
4 C :s -0.0033 -0.0122 -0.1264 -0.0543 0.1318 1.0967 1.5034
5 C :s -0.0002 -0.0058 -0.0984 -0.1402 0.2174 6.1754 -2.2179
6 C :pz 0.0003 0.0159 0.3294 0.1806 -0.7145 0.1523 -0.1240
7 C :pz -0.0008 -0.0081 -0.0109 -0.0044 0.0019 -0.1221 0.1039
8 C :pz -0.0001 -0.0103 -0.1241 -0.0589 0.1553 1.5309 0.5892
9 C :pz -0.0001 -0.0040 -0.0762 -0.0668 0.1144 1.5109 2.2117
10 C :dxx -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282
11 C :dyy -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282
12 C :dzz 0.0002 -0.0013 0.0102 0.0076 -0.0041 0.0189 -0.0096
13 C :dxx 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649
14 C :dyy 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649
15 C :dzz -0.0013 0.0046 0.0007 -0.0015 -0.0158 -0.1973 0.2397
16 C :dxx 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606
17 C :dyy 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606
18 C :dzz -0.0000 0.0005 0.0041 0.0079 -0.0033 -0.3472 1.2095
21 C :fzzz 0.0000 0.0003 0.0026 0.0016 -0.0013 -0.0008 0.0155
22 C :fxxz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247
23 C :fyyz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247
24 C :fzzz -0.0002 0.0005 0.0040 0.0010 -0.0049 -0.0339 0.0950
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101
26 C :g500 -0.0001 -0.0004 -0.0008 -0.0002 0.0016 0.0054 -0.0202
27 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101
29 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132
30 C :g500 0.0001 -0.0004 0.0017 0.0014 -0.0000 0.0103 0.0047
31 O :s 1.0019 -0.0003 -0.0095 0.0008 -0.0004 -0.0311 -0.0205
32 O :s 0.0079 0.0011 0.8176 -0.4529 -0.0477 -0.3193 -0.2090
33 O :s 0.0003 -0.0005 0.0096 -0.0013 -0.0004 0.3947 0.3362
34 O :s -0.0020 -0.0002 -0.0359 -0.0379 0.0114 0.1179 -0.0515
35 O :s -0.0034 0.0014 -0.0855 -0.0965 -0.0525 -5.3594 -5.3253
36 O :pz -0.0093 -0.0008 -0.2246 -0.7176 0.4081 -0.0459 0.0556
37 O :pz 0.0066 0.0003 0.0092 0.0046 -0.0030 -0.0581 -0.1419
38 O :pz -0.0013 -0.0032 -0.0041 0.0502 -0.0095 0.4918 0.9537
39 O :pz 0.0021 -0.0003 0.0408 0.0528 0.0141 0.9869 1.2851
40 O :dxx -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095
41 O :dyy -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095
43 O :dxx 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182
44 O :dyy 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182
45 O :dzz 0.0017 -0.0001 0.0063 0.0112 -0.0057 0.0393 0.0519
46 O :dxx 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027
47 O :dyy 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027
48 O :dzz 0.0010 0.0006 0.0171 0.0072 -0.0067 0.2246 0.1306
52 O :fxxz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685
53 O :fyyz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685
54 O :fzzz 0.0003 0.0001 0.0005 -0.0033 0.0019 -0.0095 -0.0459
Orbital 8 9 10 11 12 13 14
1 C :s 0.0062 -0.0000 -0.0085 0.0058 0.0544 -0.0096 -0.0046
2 C :s 0.1069 -0.0000 0.1390 0.1004 0.8845 -0.3851 -0.1155
3 C :s 0.1328 -0.0000 1.0314 -0.1314 -3.7216 0.8805 0.0461
4 C :s 5.3479 0.0000 -1.1082 2.9101 1.1973 -3.7134 10.1431
5 C :s -0.5109 -0.0000 -3.6728 4.2513 6.0297 -1.7828 1.0084
6 C :pz 0.0831 -0.0000 0.4037 0.0873 -0.3057 -1.0709 -0.7954
7 C :pz -1.1189 -0.0000 -0.7681 -0.7518 0.2817 0.3948 -5.2602
8 C :pz 8.6155 0.0000 2.5352 4.6357 -2.6767 -3.4412 28.7844
9 C :pz -0.1268 0.0000 -1.9893 2.0512 -0.8378 -1.3193 0.9415
10 C :dxx 0.0060 -0.2033 0.0315 0.0011 0.0658 0.0476 0.0031
11 C :dyy 0.0060 0.2033 0.0315 0.0011 0.0658 0.0476 0.0031
12 C :dzz -0.0232 0.0000 -0.0736 0.0158 0.0422 -0.1111 0.0275
13 C :dxx -0.0764 1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281
14 C :dyy -0.0764 -1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281
15 C :dzz 0.4622 -0.0000 0.4179 0.0841 -0.8587 0.8252 0.2647
16 C :dxx 0.3662 -0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374
17 C :dyy 0.3662 0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374
18 C :dzz 1.5677 0.0000 -0.4681 0.4050 -2.8386 -1.8776 3.9263
19 C :fxxz -0.0236 0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978
20 C :fyyz -0.0236 -0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978
21 C :fzzz -0.0005 -0.0000 -0.0210 -0.0011 -0.0224 -0.0063 -0.0419
22 C :fxxz -0.6363 -0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548
23 C :fyyz -0.6363 0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548
24 C :fzzz -0.4624 -0.0000 -0.4573 -0.3188 0.0501 -0.0958 -2.0704
25 C :g500 0.0037 -0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018
26 C :g500 0.0074 -0.0000 0.0311 0.0020 0.0341 0.0571 -0.0036
27 C :g500 -0.0146 -0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017
28 C :g500 0.0037 0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018
29 C :g500 -0.0146 0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017
30 C :g500 -0.0037 0.0000 -0.0408 0.0040 0.0036 -0.0891 0.0531
31 O :s 0.0281 -0.0000 0.0095 -0.1325 0.0050 -0.0060 0.0187
32 O :s 0.0010 -0.0000 -0.2434 -0.1722 -0.0377 0.1930 0.2312
33 O :s 0.0567 -0.0000 -0.2249 1.7509 -0.2924 -0.0154 0.5371
34 O :s -1.2784 0.0000 0.5231 2.3150 0.1330 1.5006 -1.7395
35 O :s -6.0717 -0.0000 3.3978 -17.6916 6.1751 5.8405 -18.9696
36 O :pz -0.2170 0.0000 0.3144 0.0713 0.1182 -0.7283 0.2928
37 O :pz -0.0594 0.0000 0.3383 -0.0310 0.2209 0.8938 -0.8035
38 O :pz 1.1156 -0.0000 -1.8484 0.4727 -1.4359 -4.8452 5.4420
39 O :pz 4.0856 0.0000 0.5070 3.3963 -1.9488 -0.0208 5.5267
40 O :dxx -0.0047 -0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099
41 O :dyy -0.0047 0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099
42 O :dzz -0.0233 0.0000 -0.0001 0.0489 0.0103 0.0037 -0.0378
43 O :dxx -0.0138 0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382
44 O :dyy -0.0138 -0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382
45 O :dzz 0.0766 -0.0000 -0.0125 0.1661 -0.0611 0.0216 0.0712
46 O :dxx -0.0149 -0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932
47 O :dyy -0.0149 0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932
48 O :dzz -0.5882 0.0000 -0.0765 1.5051 0.0018 -0.0834 -0.4565
49 O :fxxz 0.0033 0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157
50 O :fyyz 0.0033 -0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157
51 O :fzzz 0.0023 0.0000 0.0027 -0.0033 0.0052 0.0106 -0.0060
52 O :fxxz -0.0186 0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848
53 O :fyyz -0.0186 -0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848
54 O :fzzz 0.0546 0.0000 0.1493 0.0003 0.0754 0.4327 -0.2630
55 O :g500 0.0015 -0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088
56 O :g500 0.0030 -0.0000 -0.0057 0.0397 -0.0088 -0.0012 0.0177
57 O :g500 -0.0090 -0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158
58 O :g500 0.0015 0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088
59 O :g500 -0.0090 0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158
60 O :g500 -0.0151 0.0000 0.0010 0.0134 0.0097 0.0061 -0.0252
Orbital 15
10 C :dxx 0.0747
11 C :dyy -0.0747
13 C :dxx -0.4349
14 C :dyy 0.4349
16 C :dxx 0.3072
17 C :dyy -0.3072
22 C :fxxz -0.0640
23 C :fyyz 0.0640
25 C :g500 0.0369
27 C :g500 0.0436
28 C :g500 -0.0369
29 C :g500 -0.0436
40 O :dxx -0.0381
41 O :dyy 0.0381
43 O :dxx 0.1136
44 O :dyy -0.1136
46 O :dxx -0.5355
47 O :dyy 0.5355
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4385 -0.6086 -0.5938 -0.2588 0.1654 -1.1791 -0.2010
2 C :px 0.0040 -0.1910 1.0344 -0.0116 0.0921 -2.9422 -0.2811
3 C :px 0.0625 0.8746 -4.7601 0.3831 0.0184 12.6412 -0.6375
4 C :px 0.0526 -0.8518 1.8047 1.2125 0.7473 -1.1490 -0.6745
5 C :dxz -0.0105 0.0029 0.0181 0.0056 0.3860 0.0470 -0.2007
6 C :dxz -0.0288 0.0223 -0.1154 0.0738 -1.9475 -0.2833 1.2091
7 C :dxz -0.0272 -0.0207 0.0306 0.5350 2.1520 0.4065 -1.8903
8 C :fxxx -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058
9 C :fxyy -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058
10 C :fxzz -0.0044 -0.0050 0.0246 0.0073 0.0029 -0.0647 -0.0228
11 C :fxxx -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503
12 C :fxyy -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503
13 C :fxzz -0.0083 -0.1013 0.4822 0.0957 0.1970 -1.3192 -0.5138
14 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088
15 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088
16 C :g500 -0.0012 -0.0018 0.0083 0.0123 0.2040 0.0319 -0.1748
17 O :px -0.8028 0.4599 0.0972 0.6304 -0.2710 -0.0981 0.1392
18 O :px 0.0108 0.1195 0.0262 -1.1332 0.4565 0.2137 0.3101
19 O :px -0.0161 -0.4435 -0.1191 4.2804 -1.8386 -0.8012 -0.8810
20 O :px 0.0107 0.4546 0.1402 -2.7917 -1.2391 -0.2097 2.0890
21 O :dxz 0.0044 0.0015 0.0026 0.0056 0.0005 0.0080 -0.0641
22 O :dxz 0.0107 0.0087 0.0162 -0.0453 -0.0392 -0.0157 0.1463
23 O :dxz 0.0258 -0.0164 0.0092 0.3025 0.3270 0.1360 -2.0933
24 O :fxxx -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118
25 O :fxyy -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118
26 O :fxzz -0.0013 0.0013 0.0008 -0.0147 0.0066 -0.0009 0.0012
27 O :fxxx 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543
28 O :fxyy 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543
29 O :fxzz -0.0024 0.0560 0.0167 -0.5347 0.1237 0.0535 0.3594
32 O :g500 0.0011 -0.0002 -0.0006 0.0056 0.0054 0.0055 -0.0257
Orbital 8 9 10 11
1 C :px 0.0000 -0.1098 -0.0577 -1.0096
2 C :px -0.0000 -0.0222 0.1473 2.5704
3 C :px -0.0000 -0.2601 -0.3465 -11.7361
4 C :px -0.0000 -0.1432 0.5414 1.2817
5 C :dxz -0.0000 0.7414 0.5317 -0.1147
6 C :dxz 0.0000 -4.5786 -3.1573 0.6696
7 C :dxz 0.0000 0.8786 0.9697 -0.0966
8 C :fxxx -0.0233 0.0086 0.0099 0.0941
9 C :fxyy 0.0698 0.0086 0.0099 0.0941
10 C :fxzz 0.0000 -0.0081 -0.0285 0.1087
11 C :fxxx 0.2137 0.0566 -0.1103 1.7107
12 C :fxyy -0.6410 0.0566 -0.1103 1.7107
13 C :fxzz 0.0000 0.0810 0.7151 1.7053
14 C :g500 0.0013 0.3809 0.2632 -0.0533
15 C :g500 -0.0039 0.3809 0.2632 -0.0533
16 C :g500 -0.0000 0.3897 0.3085 -0.0421
17 O :px -0.0000 0.6128 -0.2847 -0.1065
18 O :px 0.0000 3.0435 -2.0527 -0.5581
19 O :px -0.0000 -11.0818 7.0453 1.8356
20 O :px 0.0000 0.9824 -1.2258 -0.1579
21 O :dxz 0.0000 -0.0137 -0.0240 -0.0001
22 O :dxz -0.0000 0.0909 0.0986 -0.0340
23 O :dxz 0.0000 -0.4261 -0.1192 0.2121
24 O :fxxx -0.0009 0.0488 -0.0335 -0.0085
25 O :fxyy 0.0028 0.0488 -0.0335 -0.0085
26 O :fxzz -0.0000 0.0369 -0.0274 -0.0007
27 O :fxxx 0.0100 1.2778 -0.8455 -0.2157
28 O :fxyy -0.0299 1.2778 -0.8455 -0.2157
29 O :fxzz 0.0000 1.3042 -1.0307 -0.2822
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4385 -0.6086 -0.5938 -0.2588 -0.1654 -1.1791 -0.2010
2 C :py 0.0040 -0.1910 1.0344 -0.0116 -0.0921 -2.9422 -0.2811
3 C :py 0.0625 0.8746 -4.7601 0.3831 -0.0184 12.6412 -0.6375
4 C :py 0.0526 -0.8518 1.8047 1.2125 -0.7473 -1.1490 -0.6745
5 C :dyz -0.0105 0.0029 0.0181 0.0056 -0.3860 0.0470 -0.2007
6 C :dyz -0.0288 0.0223 -0.1154 0.0738 1.9475 -0.2833 1.2091
7 C :dyz -0.0272 -0.0207 0.0306 0.5350 -2.1520 0.4065 -1.8903
8 C :fxxy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058
9 C :fyyy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058
10 C :fyzz -0.0044 -0.0050 0.0246 0.0073 -0.0029 -0.0647 -0.0228
11 C :fxxy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503
12 C :fyyy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503
13 C :fyzz -0.0083 -0.1013 0.4822 0.0957 -0.1970 -1.3192 -0.5138
14 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088
15 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088
16 C :g500 -0.0012 -0.0018 0.0083 0.0123 -0.2040 0.0319 -0.1748
17 O :py -0.8028 0.4599 0.0972 0.6304 0.2710 -0.0981 0.1392
18 O :py 0.0108 0.1195 0.0262 -1.1332 -0.4565 0.2137 0.3101
19 O :py -0.0161 -0.4435 -0.1191 4.2804 1.8386 -0.8012 -0.8810
20 O :py 0.0107 0.4546 0.1402 -2.7917 1.2391 -0.2097 2.0890
21 O :dyz 0.0044 0.0015 0.0026 0.0056 -0.0005 0.0080 -0.0641
22 O :dyz 0.0107 0.0087 0.0162 -0.0453 0.0392 -0.0157 0.1463
23 O :dyz 0.0258 -0.0164 0.0092 0.3025 -0.3270 0.1360 -2.0933
24 O :fxxy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118
25 O :fyyy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118
26 O :fyzz -0.0013 0.0013 0.0008 -0.0147 -0.0066 -0.0009 0.0012
27 O :fxxy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543
28 O :fyyy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543
29 O :fyzz -0.0024 0.0560 0.0167 -0.5347 -0.1237 0.0535 0.3594
32 O :g500 0.0011 -0.0002 -0.0006 0.0056 -0.0054 0.0055 -0.0257
Orbital 8 9 10 11
1 C :py 0.0000 -0.1098 -0.0577 -1.0096
2 C :py 0.0000 -0.0222 0.1473 2.5704
3 C :py -0.0000 -0.2601 -0.3465 -11.7361
4 C :py -0.0000 -0.1432 0.5414 1.2817
5 C :dyz -0.0000 0.7414 0.5317 -0.1147
6 C :dyz 0.0000 -4.5786 -3.1573 0.6696
7 C :dyz 0.0000 0.8786 0.9697 -0.0966
8 C :fxxy 0.0698 0.0086 0.0099 0.0941
9 C :fyyy -0.0233 0.0086 0.0099 0.0941
10 C :fyzz 0.0000 -0.0081 -0.0285 0.1087
11 C :fxxy -0.6410 0.0566 -0.1103 1.7107
12 C :fyyy 0.2137 0.0566 -0.1103 1.7107
13 C :fyzz 0.0000 0.0810 0.7151 1.7053
14 C :g500 -0.0039 0.3809 0.2632 -0.0533
15 C :g500 0.0013 0.3809 0.2632 -0.0533
16 C :g500 -0.0000 0.3897 0.3085 -0.0421
17 O :py -0.0000 0.6128 -0.2847 -0.1065
18 O :py 0.0000 3.0435 -2.0527 -0.5581
19 O :py -0.0000 -11.0818 7.0453 1.8356
20 O :py 0.0000 0.9824 -1.2258 -0.1579
21 O :dyz 0.0000 -0.0137 -0.0240 -0.0001
22 O :dyz -0.0000 0.0909 0.0986 -0.0340
23 O :dyz 0.0000 -0.4261 -0.1192 0.2121
24 O :fxxy 0.0028 0.0488 -0.0335 -0.0085
25 O :fyyy -0.0009 0.0488 -0.0335 -0.0085
26 O :fyzz 0.0000 0.0369 -0.0274 -0.0007
27 O :fxxy -0.0299 1.2778 -0.8455 -0.2157
28 O :fyyy 0.0100 1.2778 -0.8455 -0.2157
29 O :fyzz 0.0000 1.3042 -1.0307 -0.2822
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4065 -0.1493 -1.1588 0.0023 -2.2751 -1.4404 0.0971
2 C :dxy -2.1051 0.8698 6.9697 -0.0124 10.1971 6.8860 -0.6051
3 C :dxy 1.2979 -0.6144 -1.1607 0.3209 -0.8954 -0.6120 -0.2371
4 C :fxyz -0.0012 -0.0157 0.0080 -0.1146 0.0277 -0.0982 -0.0185
5 C :fxyz 0.0212 0.1280 -0.0222 1.2663 -0.1868 0.4636 -0.4866
6 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478
7 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478
8 C :g500 0.1973 -0.0872 -0.6004 0.0264 -1.0662 -0.7927 -0.0164
9 O :dxy 0.0080 0.0763 -0.0139 -0.0128 -0.0110 0.0004 -0.0261
10 O :dxy -0.0049 -0.2272 0.0758 0.0433 0.2874 -0.4684 -0.7805
11 O :dxy 0.0400 1.0710 -0.1486 -0.8697 -0.0741 0.0487 1.0634
12 O :fxyz -0.0013 -0.0009 0.0001 -0.0095 0.0314 -0.0582 0.0620
13 O :fxyz -0.0002 -0.0055 -0.0386 0.0506 -0.3946 0.8328 -0.8060
14 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386
15 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386
16 O :g500 0.0014 0.0160 -0.0000 -0.0111 -0.0015 -0.0049 -0.0371
Orbital 8 9 10
1 C :dxy -0.0000 0.3908 0.0610
2 C :dxy 0.0000 -2.1454 -0.3903
3 C :dxy -0.0000 -0.0117 0.1100
4 C :fxyz 0.0000 0.0328 -1.1609
5 C :fxyz -0.0000 -0.6604 0.6236
6 C :g500 -0.2884 0.3235 0.0344
7 C :g500 0.2884 0.3235 0.0344
8 C :g500 0.0000 -0.6055 0.1013
9 O :dxy -0.0000 0.0735 0.0484
10 O :dxy -0.0000 -0.0315 -0.0497
11 O :dxy -0.0000 0.5286 -0.2479
12 O :fxyz -0.0000 0.0589 0.0294
13 O :fxyz 0.0000 -0.8833 -0.0563
14 O :g500 -0.0059 0.0408 0.0322
15 O :g500 0.0059 0.0408 0.0322
16 O :g500 0.0000 0.0194 -0.0727
Total CPU time used in SIRIUS : 2.63 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 15:25:25 2020
Host name : nazare034.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 -20.6659
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3761
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 : -113.1704889753013390
Iter. 1: Coupled cluster CC2 energy : -113.1698184419551723
Iter. 2: Coupled cluster CC2 energy : -113.1774937309306921
Iter. 3: Coupled cluster CC2 energy : -113.1802958596796600
Iter. 4: Coupled cluster CC2 energy : -113.1801024882711602
Iter. 5: Coupled cluster CC2 energy : -113.1800602866753138
Iter. 6: Coupled cluster CC2 energy : -113.1800703947046287
Iter. 7: Coupled cluster CC2 energy : -113.1800708144871521
Iter. 8: Coupled cluster CC2 energy : -113.1800703228333589
Iter. 9: Coupled cluster CC2 energy : -113.1800702939837038
Iter. 10: Coupled cluster CC2 energy : -113.1800702859718513
CC2 energy converged to within 0.10D-07 is -113.180070285972
Final 2-norm of the CC vector function: 7.91189884D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7815660841
Total MP2 energy: -113.1704889753
Total CC2 energy: -113.1800702860
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3697323883 10.0609300722
2 0.4595873898 12.5060090416
3 0.4985830170 13.5671340359
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.810337897696201
@@ 1 2 -112.720482896183384
@@ 1 3 -112.681487268979893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0677 %
Double Excitation Contribution : 3.9323 %
||T1||/||T2|| : 4.9427
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 | | 0.649770 |
| 2 2 | 2 1 | 167 | | 0.223791 |
| 3 3 | 1 1 | 197 | | -0.649770 |
| 3 3 | 2 1 | 198 | | -0.223791 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.065738 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.045261 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.065738 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.045261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5809 %
Double Excitation Contribution : 5.4191 %
||T1||/||T2|| : 4.1777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.729825 |
| 2 2 | 1 1 | 166 | | 0.415011 |
| 3 3 | 1 1 | 197 | | 0.415011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.047257 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.047627 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.047627 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.049808 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.082220 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.049808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.194505
Printed all double excitations greater than 0.046558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2829 %
Double Excitation Contribution : 4.7171 %
||T1||/||T2|| : 4.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.381612 |
| 1 1 | 2 3 | 112 | | 0.738490 |
| 2 2 | 1 1 | 166 | | -0.316808 |
| 3 3 | 1 1 | 197 | | -0.316808 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.045484 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.065269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.195226
Printed all double excitations greater than 0.043438
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3018677349 8.2142389149
2 0.3319502738 9.0328264400
3 0.4460721181 12.1382397922
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.878202551073002
@@ 1 2 -112.848120012135880
@@ 1 3 -112.733998167825163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0058 %
Double Excitation Contribution (+/-): 0.4943 % / 0.4999 %
||T1||/||T2|| : 9.9793
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 | | 0.646983 |
| 2 2 | 2 1 | 167 | | 0.234891 |
| 3 3 | 1 1 | 197 | | 0.646983 |
| 3 3 | 2 1 | 198 | | 0.234891 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.043511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199003
Printed all double excitations greater than 0.019942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.2436 % / 0.8927 %
||T1||/||T2|| : 9.3276
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 | | -0.652385 |
| 2 2 | 2 1 | 167 | | -0.230806 |
| 3 3 | 1 1 | 197 | | 0.652385 |
| 3 3 | 2 1 | 198 | | 0.230806 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.051312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7372 %
Double Excitation Contribution (+/-): 0.3977 % / 0.8651 %
||T1||/||T2|| : 8.8425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.949186 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.027313 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.024255 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.027313 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.024255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022475
*******************************************************************************
--------------------------
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 0.3079669580 8.3802072174
2 0.5016940400 13.6517892773
3 0.5369311981 14.6106411254
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.872103327996271
@@ 2 2 -112.678376246006380
@@ 2 3 -112.643139087888798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8531 %
Double Excitation Contribution : 4.1469 %
||T1||/||T2|| : 4.8077
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 | | 0.912027 |
| 2 1 | 2 3 | 64 | | 0.266277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060782 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041775 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.040861 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.074039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3143 %
Double Excitation Contribution : 7.6857 %
||T1||/||T2|| : 3.4657
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 | | 0.868888 |
| 2 1 | 2 2 | 33 | | 0.252055 |
| 2 1 | 1 3 | 63 | | 0.235276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071694 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.082963 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.106192 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.081463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.192161
Printed all double excitations greater than 0.055446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8801 %
Double Excitation Contribution : 4.1199 %
||T1||/||T2|| : 4.8242
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 | | 0.352007 |
| 2 1 | 1 3 | 63 | | 0.215375 |
| 2 1 | 2 3 | 64 | | -0.856992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 46 2 1 | 50 46 | 7430 | -0.044130 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | 7461 | -0.045706 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047753 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.049090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040595
*******************************************************************************
--------------------------
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 0.2290815960 6.2336273231
2 0.4412576869 12.0072324534
3 0.5220709652 14.2062736181
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.950988690012977
@@ 2 2 -112.738812599089243
@@ 2 3 -112.657999320802872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2285 %
Double Excitation Contribution (+/-): 0.2115 % / 0.5600 %
||T1||/||T2|| : 11.3410
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 | | 0.920280 |
| 2 1 | 2 3 | 64 | | 0.348460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.021417 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.018742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9572 %
Double Excitation Contribution (+/-): 0.5904 % / 1.4524 %
||T1||/||T2|| : 6.9247
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 | | 0.914872 |
| 2 1 | 2 2 | 33 | | 0.332624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.037108 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.043078 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.031928 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.039588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution (+/-): 0.4129 % / 0.9564 %
||T1||/||T2|| : 8.4871
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 | | 0.478681 |
| 2 1 | 1 3 | 63 | | 0.299369 |
| 2 1 | 2 3 | 64 | | -0.800238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.024363 |
| 2 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.023490 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.023546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023403
*******************************************************************************
--------------------------
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 0.3079669580 8.3802072174
2 0.5016940400 13.6517892773
3 0.5369311981 14.6106411254
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.872103327996257
@@ 3 2 -112.678376246006351
@@ 3 3 -112.643139087888528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8531 %
Double Excitation Contribution : 4.1469 %
||T1||/||T2|| : 4.8077
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 | | 0.912027 |
| 3 1 | 2 3 | 64 | | 0.266277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.074039 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041775 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.040861 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.060782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195809
Printed all double excitations greater than 0.040728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3143 %
Double Excitation Contribution : 7.6857 %
||T1||/||T2|| : 3.4657
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 | | 0.868888 |
| 3 1 | 2 2 | 33 | | 0.252055 |
| 3 1 | 1 3 | 63 | | 0.235276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.081463 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.106192 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.071694 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.082963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.192161
Printed all double excitations greater than 0.055446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8801 %
Double Excitation Contribution : 4.1199 %
||T1||/||T2|| : 4.8242
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 | | 0.352007 |
| 3 1 | 1 3 | 63 | | 0.215375 |
| 3 1 | 2 3 | 64 | | -0.856992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 46 2 1 | 50 46 | 7430 | -0.045706 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | 7461 | -0.044130 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047753 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.049090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.195837
Printed all double excitations greater than 0.040595
*******************************************************************************
--------------------------
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 0.2290815960 6.2336273231
2 0.4412576869 12.0072324534
3 0.5220709652 14.2062736181
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.950988690012963
@@ 3 2 -112.738812599089243
@@ 3 3 -112.657999320802659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2285 %
Double Excitation Contribution (+/-): 0.2115 % / 0.5600 %
||T1||/||T2|| : 11.3410
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 | | 0.920280 |
| 3 1 | 2 3 | 64 | | 0.348460 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.021417 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.018742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.199227
Printed all double excitations greater than 0.017567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9572 %
Double Excitation Contribution (+/-): 0.5904 % / 1.4524 %
||T1||/||T2|| : 6.9247
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 | | 0.914872 |
| 3 1 | 2 2 | 33 | | 0.332624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.039588 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.043078 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.031928 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.037108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197947
Printed all double excitations greater than 0.028586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6307 %
Double Excitation Contribution (+/-): 0.4129 % / 0.9564 %
||T1||/||T2|| : 8.4871
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 | | 0.478681 |
| 3 1 | 1 3 | 63 | | 0.299369 |
| 3 1 | 2 3 | 64 | | -0.800238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | 0.023490 |
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | 0.024363 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.023546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023403
*******************************************************************************
--------------------------
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 0.3582997353 9.7498317595
2 0.3697331373 10.0609504540
3 0.6238063383 16.9746339433
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.821770550674273
@@ 4 2 -112.810337148681185
@@ 4 3 -112.556263947700344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7965 %
Double Excitation Contribution : 4.2035 %
||T1||/||T2|| : 4.7738
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 | | 0.646641 |
| 2 3 | 2 1 | 81 | | 0.224959 |
| 3 2 | 1 1 | 49 | | -0.646611 |
| 3 2 | 2 1 | 50 | | -0.224951 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.058463 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.058464 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.058463 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.058464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195751
Printed all double excitations greater than 0.041005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0916 %
Double Excitation Contribution : 4.9084 %
||T1||/||T2|| : 4.4015
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 | | 0.646466 |
| 2 3 | 2 1 | 81 | | 0.222653 |
| 3 2 | 1 1 | 49 | | 0.646454 |
| 3 2 | 2 1 | 50 | | 0.222652 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.068482 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.062336 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.062334 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.068484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0846 %
Double Excitation Contribution : 5.9154 %
||T1||/||T2|| : 3.9881
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 | | -0.222556 |
| 2 3 | 2 1 | 81 | | 0.642035 |
| 3 2 | 1 1 | 49 | | -0.222556 |
| 3 2 | 2 1 | 50 | | 0.642035 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.078491 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.072912 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.072913 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.078493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193994
Printed all double excitations greater than 0.048643
*******************************************************************************
--------------------------
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 0.3319497805 9.0328130167
2 0.3573558702 9.7241478843
3 0.6221940826 16.9307622342
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.848120505430160
@@ 4 2 -112.822714415748337
@@ 4 3 -112.557876203391885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8636 %
Double Excitation Contribution (+/-): 0.2436 % / 0.8928 %
||T1||/||T2|| : 9.3272
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 | | 0.652380 |
| 2 3 | 2 1 | 81 | | 0.230801 |
| 3 2 | 1 1 | 49 | | 0.652391 |
| 3 2 | 2 1 | 50 | | 0.230806 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.027192 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024122 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024122 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.027192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021320
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5924 %
Double Excitation Contribution (+/-): 0.2775 % / 1.1300 %
||T1||/||T2|| : 8.3693
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 | | 0.656322 |
| 2 3 | 2 1 | 81 | | 0.226943 |
| 3 2 | 1 1 | 49 | | -0.656310 |
| 3 2 | 2 1 | 50 | | -0.226942 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.032740 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.026521 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.026521 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0951 %
Double Excitation Contribution (+/-): 0.5086 % / 1.3962 %
||T1||/||T2|| : 7.1761
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 | | -0.227367 |
| 2 3 | 2 1 | 81 | | 0.654796 |
| 3 2 | 1 1 | 49 | | -0.227318 |
| 3 2 | 2 1 | 50 | | 0.654656 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.038602 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.035737 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.035747 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.038612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198086
Printed all double excitations greater than 0.027603
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 : -113.1800702859718513
Iter. 1: Coupled cluster CCSD energy : -113.1553939041638159
Iter. 2: Coupled cluster CCSD energy : -113.1650362764678448
Iter. 3: Coupled cluster CCSD energy : -113.1677543179729355
Iter. 4: Coupled cluster CCSD energy : -113.1678556395806936
Iter. 5: Coupled cluster CCSD energy : -113.1678871083176290
Iter. 6: Coupled cluster CCSD energy : -113.1678557596161312
Iter. 7: Coupled cluster CCSD energy : -113.1678463789056082
Iter. 8: Coupled cluster CCSD energy : -113.1678449056212230
Iter. 9: Coupled cluster CCSD energy : -113.1678440417078235
Iter. 10: Coupled cluster CCSD energy : -113.1678440593441479
Iter. 11: Coupled cluster CCSD energy : -113.1678439231965854
Iter. 12: Coupled cluster CCSD energy : -113.1678439181882396
CCSD energy converged to within 0.10D-07 is -113.167843918188
Final 2-norm of the CC vector function: 2.33342912D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.1800702860
Total CCSD energy: -113.1678439182
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3506927890 9.5428362213
2 0.4652675866 12.6605750603
3 0.5025846952 13.6760252387
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.817151129183372
@@ 1 2 -112.702576331557381
@@ 1 3 -112.665259223003062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8425 %
Double Excitation Contribution : 6.1575 %
||T1||/||T2|| : 3.9039
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 | | 0.639189 |
| 2 2 | 2 1 | 167 | | 0.227738 |
| 3 3 | 1 1 | 197 | | -0.639189 |
| 3 3 | 2 1 | 198 | | -0.227738 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.082747 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.064192 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.082747 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.064192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.193745
Printed all double excitations greater than 0.049629
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0874 %
Double Excitation Contribution : 6.9126 %
||T1||/||T2|| : 3.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.775354 |
| 2 2 | 1 1 | 166 | | 0.365220 |
| 3 3 | 1 1 | 197 | | 0.365220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.054785 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.055950 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.060610 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.055950 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.060610 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.052782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192964
Printed all double excitations greater than 0.052584
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6982 %
Double Excitation Contribution : 6.3018 %
||T1||/||T2|| : 3.8560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.233013 |
| 1 1 | 2 3 | 112 | | 0.835592 |
| 2 2 | 1 1 | 166 | | -0.251074 |
| 3 3 | 1 1 | 197 | | -0.251074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.059869 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.050928 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.050878 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.050878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.193596
Printed all double excitations greater than 0.050207
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2866338922 7.7997049692
2 0.3184558448 8.6656243467
3 0.4488449254 12.2136917163
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.881210025953450
@@ 1 2 -112.849388073392007
@@ 1 3 -112.718998992769741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9198 %
Double Excitation Contribution (+/-): 0.4733 % / 0.6069 %
||T1||/||T2|| : 9.5696
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 | | 0.645576 |
| 2 2 | 2 1 | 167 | | 0.234237 |
| 3 3 | 1 1 | 197 | | 0.645576 |
| 3 3 | 2 1 | 198 | | 0.234237 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.042050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6989 %
Double Excitation Contribution (+/-): 0.1801 % / 1.1210 %
||T1||/||T2|| : 8.7095
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 | | -0.650373 |
| 2 2 | 2 1 | 167 | | -0.231968 |
| 3 3 | 1 1 | 197 | | 0.650373 |
| 3 3 | 2 1 | 198 | | 0.231968 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.056231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022813
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4330 %
Double Excitation Contribution (+/-): 0.3000 % / 1.2670 %
||T1||/||T2|| : 7.9258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.949302 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.029349 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.031401 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.029349 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.031401 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.025107 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.025107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025036
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060773452 8.3287882376
2 0.4975983880 13.5403409175
3 0.5391288292 14.6704417089
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.861766573011849
@@ 2 2 -112.670245530209442
@@ 2 3 -112.628715089029328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6283 %
Double Excitation Contribution : 5.3717 %
||T1||/||T2|| : 4.1971
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 | | 0.908356 |
| 2 1 | 2 3 | 64 | | 0.269484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053205 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055430 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.066033 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.079053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2721 %
Double Excitation Contribution : 13.7279 %
||T1||/||T2|| : 2.5069
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 | | 0.839589 |
| 2 1 | 2 2 | 33 | | 0.243798 |
| 2 1 | 2 3 | 64 | | -0.189264 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.110632 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.213097 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.105938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.185766
Printed all double excitations greater than 0.074102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7767 %
Double Excitation Contribution : 5.2233 %
||T1||/||T2|| : 4.2597
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 | | 0.535377 |
| 2 1 | 1 3 | 63 | | 0.196209 |
| 2 1 | 2 3 | 64 | | -0.755677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062613 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059371 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.062167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045709
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2260270238 6.1505081854
2 0.4427231702 12.0471102840
3 0.5223040844 14.2126171161
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.941816894428413
@@ 2 2 -112.725120747949546
@@ 2 3 -112.645539833750817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9983 %
Double Excitation Contribution (+/-): 0.1738 % / 0.8279 %
||T1||/||T2|| : 9.9414
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 | | 0.916593 |
| 2 1 | 2 3 | 64 | | 0.353481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.022600 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020549 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026959 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.023319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8702 %
Double Excitation Contribution (+/-): 0.3656 % / 1.7642 %
||T1||/||T2|| : 6.7788
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 | | 0.910824 |
| 2 1 | 2 2 | 33 | | 0.332812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.034981 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.048609 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.037233 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.032521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3172 %
Double Excitation Contribution (+/-): 0.2961 % / 1.3868 %
||T1||/||T2|| : 7.6435
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 | | 0.536624 |
| 2 1 | 1 3 | 63 | | 0.286757 |
| 2 1 | 2 3 | 64 | | -0.764732 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.026151 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.037757 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.027402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025945
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3060773452 8.3287882376
2 0.4975983880 13.5403409175
3 0.5391288292 14.6704417089
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.861766573011835
@@ 3 2 -112.670245530209414
@@ 3 3 -112.628715089029129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6283 %
Double Excitation Contribution : 5.3717 %
||T1||/||T2|| : 4.1971
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 | | 0.908356 |
| 3 1 | 2 3 | 64 | | 0.269484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.079053 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055430 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.066033 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.053205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2721 %
Double Excitation Contribution : 13.7279 %
||T1||/||T2|| : 2.5069
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 | | 0.839589 |
| 3 1 | 2 2 | 33 | | 0.243798 |
| 3 1 | 2 3 | 64 | | -0.189264 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.213097 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.110632 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.105938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.185766
Printed all double excitations greater than 0.074102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7767 %
Double Excitation Contribution : 5.2233 %
||T1||/||T2|| : 4.2597
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 | | 0.535377 |
| 3 1 | 1 3 | 63 | | 0.196209 |
| 3 1 | 2 3 | 64 | | -0.755677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.062613 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.062167 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.194707
Printed all double excitations greater than 0.045709
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2260270238 6.1505081854
2 0.4427231702 12.0471102840
3 0.5223040844 14.2126171161
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.941816894428413
@@ 3 2 -112.725120747949532
@@ 3 3 -112.645539833750647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9983 %
Double Excitation Contribution (+/-): 0.1738 % / 0.8279 %
||T1||/||T2|| : 9.9414
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 | | 0.916593 |
| 3 1 | 2 3 | 64 | | 0.353481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020549 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.022600 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.026959 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.023319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.198996
Printed all double excitations greater than 0.020017
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8702 %
Double Excitation Contribution (+/-): 0.3656 % / 1.7642 %
||T1||/||T2|| : 6.7788
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 | | 0.910824 |
| 3 1 | 2 2 | 33 | | 0.332812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.037233 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.034981 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.048609 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.032521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029188
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3172 %
Double Excitation Contribution (+/-): 0.2961 % / 1.3868 %
||T1||/||T2|| : 7.6435
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 | | 0.536624 |
| 3 1 | 1 3 | 63 | | 0.286757 |
| 3 1 | 2 3 | 64 | | -0.764732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.026151 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.037757 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.027402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025945
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3456650723 9.4060250894
2 0.3506922499 9.5428215528
3 0.6214900211 16.9116037476
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.822178845920817
@@ 4 2 -112.817151668238239
@@ 4 3 -112.546353897057571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5653 %
Double Excitation Contribution : 5.4347 %
||T1||/||T2|| : 4.1714
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 | | 0.640457 |
| 2 3 | 2 1 | 81 | | 0.227160 |
| 3 2 | 1 1 | 49 | | -0.640457 |
| 3 2 | 2 1 | 50 | | -0.227160 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.068527 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.068527 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.068527 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.068527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.194489
Printed all double excitations greater than 0.046625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1947 %
Double Excitation Contribution : 7.8053 %
||T1||/||T2|| : 3.4368
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 | | 0.633557 |
| 2 3 | 2 1 | 81 | | 0.225716 |
| 3 2 | 1 1 | 49 | | 0.633557 |
| 3 2 | 2 1 | 50 | | 0.225716 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.074969 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.087088 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.076957 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.076957 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.087088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.192036
Printed all double excitations greater than 0.055876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1962 %
Double Excitation Contribution : 6.8038 %
||T1||/||T2|| : 3.7010
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 | | -0.228963 |
| 2 3 | 2 1 | 81 | | 0.635109 |
| 3 2 | 1 1 | 49 | | -0.228963 |
| 3 2 | 2 1 | 50 | | 0.635109 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.077402 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.061361 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.061361 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.077402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193076
Printed all double excitations greater than 0.052168
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3184574035 8.6656667608
2 0.3393716743 9.2347730193
3 0.6192495926 16.8506385863
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.849386514702005
@@ 4 2 -112.828472243890332
@@ 4 3 -112.548594325581860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6989 %
Double Excitation Contribution (+/-): 0.1801 % / 1.1210 %
||T1||/||T2|| : 8.7096
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 | | 0.650359 |
| 2 3 | 2 1 | 81 | | 0.232010 |
| 3 2 | 1 1 | 49 | | 0.650359 |
| 3 2 | 2 1 | 50 | | 0.232010 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.032070 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.024166 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.024166 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.032070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198695
Printed all double excitations greater than 0.022813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0200 %
Double Excitation Contribution (+/-): 0.1965 % / 1.7834 %
||T1||/||T2|| : 7.0361
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 | | 0.652266 |
| 2 3 | 2 1 | 81 | | 0.229710 |
| 3 2 | 1 1 | 49 | | -0.652266 |
| 3 2 | 2 1 | 50 | | -0.229710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.038643 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.041450 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.041450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198010
Printed all double excitations greater than 0.028142
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9941 %
Double Excitation Contribution (+/-): 0.3035 % / 1.7024 %
||T1||/||T2|| : 6.9895
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 | | -0.229053 |
| 2 3 | 2 1 | 81 | | 0.652543 |
| 3 2 | 1 1 | 49 | | -0.229014 |
| 3 2 | 2 1 | 50 | | 0.652429 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.038597 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.032786 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.032792 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.038604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028326
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 : -113.1678439181882396
Iter. 1: Coupled cluster CC3 energy : -113.1908264277191165
Iter. 2: Coupled cluster CC3 energy : -113.1890784539672410
Iter. 3: Coupled cluster CC3 energy : -113.1897141860096383
Iter. 4: Coupled cluster CC3 energy : -113.1899694767667057
Iter. 5: Coupled cluster CC3 energy : -113.1899503386199797
Iter. 6: Coupled cluster CC3 energy : -113.1899571980154775
Iter. 7: Coupled cluster CC3 energy : -113.1899589458378017
Iter. 8: Coupled cluster CC3 energy : -113.1899588798949310
Iter. 9: Coupled cluster CC3 energy : -113.1899588515018991
Iter. 10: Coupled cluster CC3 energy : -113.1899588549712234
CC3 energy converged to within 0.10D-07 is -113.189958854971
Final 2-norm of the CC vector function: 6.81271702D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.1678439182
Total CC3 energy: -113.1899588550
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.502585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3504121716 9.5352002327
2 0.4560729318 12.4103757748
3 0.4934409481 13.4272112224
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.839546683391234
@@ 1 2 -112.733885923176416
@@ 1 3 -112.696517906919112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2524 %
Double Excitation Contribution : 7.7476 %
||T1||/||T2|| : 3.4507
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 | | 0.634695 |
| 2 2 | 2 1 | 167 | | 0.222089 |
| 3 3 | 1 1 | 197 | | -0.634695 |
| 3 3 | 2 1 | 198 | | -0.222089 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.096078 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.075274 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.096078 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.075274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192096
Printed all double excitations greater than 0.055669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8247 %
Double Excitation Contribution : 9.1753 %
||T1||/||T2|| : 3.1462
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.809622 |
| 2 2 | 1 1 | 166 | | 0.315474 |
| 3 3 | 1 1 | 197 | | 0.315474 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.067079 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.068059 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.074886 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.068059 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.074886 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.062136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.190604
Printed all double excitations greater than 0.060581
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7023 %
Double Excitation Contribution : 8.2977 %
||T1||/||T2|| : 3.3244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.856247 |
| 2 2 | 1 1 | 166 | | -0.223650 |
| 3 3 | 1 1 | 197 | | -0.223650 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.067163 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.061822 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.061822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.191523
Printed all double excitations greater than 0.057611
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.493441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350439 9.535918
2 0.456121 12.411692
3 0.493483 13.428345
Converged root to diff. -0.000042 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.696476244194074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2582 %
Double Excitation Contribution : 7.7418 %
||T1||/||T2|| : 3.4521
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 | | 0.634714 |
| 2 2 | 2 1 | 167 | | 0.222104 |
| 3 3 | 1 1 | 197 | | -0.634714 |
| 3 3 | 2 1 | 198 | | -0.222104 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.096029 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.075234 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.096029 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.075234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.192102
Printed all double excitations greater than 0.055648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8345 %
Double Excitation Contribution : 9.1655 %
||T1||/||T2|| : 3.1481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.809489 |
| 2 2 | 1 1 | 166 | | 0.315710 |
| 3 3 | 1 1 | 197 | | 0.315710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.067016 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.068018 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.074826 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.068018 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.074826 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.062047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.190614
Printed all double excitations greater than 0.060549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7116 %
Double Excitation Contribution : 8.2884 %
||T1||/||T2|| : 3.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.856241 |
| 2 2 | 1 1 | 166 | | -0.223611 |
| 3 3 | 1 1 | 197 | | -0.223611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.067135 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.061779 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.061779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.191532
Printed all double excitations greater than 0.057579
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= 0.456121
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350540 9.538679
2 0.456310 12.416815
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= 0.456310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350540 9.538672
2 0.456309 12.416797
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.733649960142785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2913 %
Double Excitation Contribution : 7.7087 %
||T1||/||T2|| : 3.4601
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 | | 0.634819 |
| 2 2 | 2 1 | 167 | | 0.222196 |
| 3 3 | 1 1 | 197 | | -0.634819 |
| 3 3 | 2 1 | 198 | | -0.222196 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.095718 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.074981 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.095718 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.074981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192137
Printed all double excitations greater than 0.055529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8755 %
Double Excitation Contribution : 9.1245 %
||T1||/||T2|| : 3.1559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.808114 |
| 2 2 | 1 1 | 166 | | 0.317586 |
| 3 3 | 1 1 | 197 | | 0.317586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066721 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.067757 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.074530 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.067757 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.074530 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.061936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060414
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350823 9.546391
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350823
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.350823 9.546381
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.839135780754248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3753 %
Double Excitation Contribution : 7.6247 %
||T1||/||T2|| : 3.4807
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 | | 0.635092 |
| 2 2 | 2 1 | 167 | | 0.222417 |
| 3 3 | 1 1 | 197 | | -0.635092 |
| 3 3 | 2 1 | 198 | | -0.222417 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.094943 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.074371 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.094943 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.074371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.192224
Printed all double excitations greater than 0.055226
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.448845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2912753781 7.9260062238
2 0.3212630079 8.7420111398
3 0.4385728538 11.9341744287
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.898683476893652
@@ 1 2 -112.868695847095466
@@ 1 3 -112.751386001176314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6108 %
Double Excitation Contribution (+/-): 0.6790 % / 0.7101 %
||T1||/||T2|| : 8.4253
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 | | 0.645785 |
| 2 2 | 2 1 | 167 | | 0.230207 |
| 3 3 | 1 1 | 197 | | 0.645785 |
| 3 3 | 2 1 | 198 | | 0.230207 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.053684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3023 %
Double Excitation Contribution (+/-): 0.2094 % / 1.4883 %
||T1||/||T2|| : 7.6093
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 | | -0.650105 |
| 2 2 | 2 1 | 167 | | -0.227798 |
| 3 3 | 1 1 | 197 | | 0.650105 |
| 3 3 | 2 1 | 198 | | 0.227798 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.069827 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.027399 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.027399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198295
Printed all double excitations greater than 0.026059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9565 %
Double Excitation Contribution (+/-): 0.3813 % / 1.6623 %
||T1||/||T2|| : 6.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.951457 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034271 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.037285 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034271 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.037285 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.031594 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.031594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291253 7.925391
2 0.321274 8.742323
3 0.438613 11.935269
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.751345772972627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6108 %
Double Excitation Contribution (+/-): 0.6790 % / 0.7101 %
||T1||/||T2|| : 8.4253
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 | | 0.645786 |
| 2 2 | 2 1 | 167 | | 0.230206 |
| 3 3 | 1 1 | 197 | | 0.645786 |
| 3 3 | 2 1 | 198 | | 0.230206 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.053684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198606
Printed all double excitations greater than 0.023573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3041 %
Double Excitation Contribution (+/-): 0.2092 % / 1.4867 %
||T1||/||T2|| : 7.6135
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 | | -0.650103 |
| 2 2 | 2 1 | 167 | | -0.227832 |
| 3 3 | 1 1 | 197 | | 0.650103 |
| 3 3 | 2 1 | 198 | | 0.227832 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.069766 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.027377 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.027377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9565 %
Double Excitation Contribution (+/-): 0.3813 % / 1.6623 %
||T1||/||T2|| : 6.9235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.951458 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034271 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.037285 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034271 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.037285 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.031594 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.031594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028590
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291266 7.925740
2 0.321377 8.745117
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291266 7.925745
2 0.321377 8.745121
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.868581572685727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6312 %
Double Excitation Contribution (+/-): 0.6625 % / 0.7063 %
||T1||/||T2|| : 8.4886
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 | | 0.645816 |
| 2 2 | 2 1 | 167 | | 0.230399 |
| 3 3 | 1 1 | 197 | | 0.645816 |
| 3 3 | 2 1 | 198 | | 0.230399 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.052726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198626
Printed all double excitations greater than 0.023399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3281 %
Double Excitation Contribution (+/-): 0.2081 % / 1.4638 %
||T1||/||T2|| : 7.6689
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 | | -0.650152 |
| 2 2 | 2 1 | 167 | | -0.228028 |
| 3 3 | 1 1 | 197 | | 0.650152 |
| 3 3 | 2 1 | 198 | | 0.228028 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.068835 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.026991 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.026991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.291266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.291267 7.925791
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.898691371893690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6356 %
Double Excitation Contribution (+/-): 0.6589 % / 0.7054 %
||T1||/||T2|| : 8.5026
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 | | 0.645826 |
| 2 2 | 2 1 | 167 | | 0.230428 |
| 3 3 | 1 1 | 197 | | 0.645826 |
| 3 3 | 2 1 | 198 | | 0.230428 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.052519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023361
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3015996689 8.2069444684
2 0.4825352554 13.1304522294
3 0.5319168163 14.4741928551
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.888359186056263
@@ 2 2 -112.707423599576686
@@ 2 3 -112.658042038705972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9917 %
Double Excitation Contribution : 7.0083 %
||T1||/||T2|| : 3.6426
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 | | 0.906356 |
| 2 1 | 2 3 | 64 | | 0.254734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066724 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060628 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.081832 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4974 %
Double Excitation Contribution : 24.5026 %
||T1||/||T2|| : 1.7553
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 | | 0.780287 |
| 2 1 | 2 2 | 33 | | 0.233079 |
| 2 1 | 2 3 | 64 | | -0.212618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.155903 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.296705 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.103646 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.159514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.173779
Printed all double excitations greater than 0.099000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9367 %
Double Excitation Contribution : 7.0633 %
||T1||/||T2|| : 3.6273
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 | | 0.261873 |
| 2 1 | 1 2 | 32 | | -0.223642 |
| 2 1 | 1 3 | 63 | | 0.209037 |
| 2 1 | 2 3 | 64 | | -0.860595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087372 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.065977 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | -0.055930 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.063433 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.054191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.053154
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301635 8.207900
2 0.482593 13.132034
3 0.531954 14.475212
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.658004583637904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9955 %
Double Excitation Contribution : 7.0045 %
||T1||/||T2|| : 3.6437
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 | | 0.906350 |
| 2 1 | 2 3 | 64 | | 0.254776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066683 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060615 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.081816 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5315 %
Double Excitation Contribution : 24.4685 %
||T1||/||T2|| : 1.7570
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 | | 0.780471 |
| 2 1 | 2 2 | 33 | | 0.233114 |
| 2 1 | 2 3 | 64 | | -0.212549 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.155759 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.296504 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.103577 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.159428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.173818
Printed all double excitations greater than 0.098931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9421 %
Double Excitation Contribution : 7.0579 %
||T1||/||T2|| : 3.6288
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 | | 0.261901 |
| 2 1 | 1 2 | 32 | | -0.223633 |
| 2 1 | 1 3 | 63 | | 0.209038 |
| 2 1 | 2 3 | 64 | | -0.860623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087341 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.065953 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | -0.055910 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.063406 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.054183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192813
Printed all double excitations greater than 0.053134
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301866 8.214199
2 0.482986 13.142715
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301865 8.214155
2 0.482983 13.142642
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.706975636809034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0286 %
Double Excitation Contribution : 6.9714 %
||T1||/||T2|| : 3.6530
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 | | 0.906364 |
| 2 1 | 2 3 | 64 | | 0.255037 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066329 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060531 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.081586 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.094724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192903
Printed all double excitations greater than 0.052807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7852 %
Double Excitation Contribution : 24.2148 %
||T1||/||T2|| : 1.7691
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 | | 0.781849 |
| 2 1 | 2 2 | 33 | | 0.233337 |
| 2 1 | 2 3 | 64 | | -0.212092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.154688 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.294966 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.103059 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.158607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.174109
Printed all double excitations greater than 0.098417
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302646 8.235429
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302643 8.235344
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.887315520412500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1361 %
Double Excitation Contribution : 6.8639 %
||T1||/||T2|| : 3.6836
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 | | 0.906383 |
| 2 1 | 2 3 | 64 | | 0.256022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065213 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060246 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.080884 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.093539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193014
Printed all double excitations greater than 0.052398
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.522304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2227162636 6.0604178190
2 0.4386539725 11.9363817800
3 0.5137593627 13.9801034109
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.967242591357873
@@ 2 2 -112.751304882506375
@@ 2 3 -112.676199492233394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6754 %
Double Excitation Contribution (+/-): 0.2285 % / 1.0961 %
||T1||/||T2|| : 8.6309
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 | | 0.918921 |
| 2 1 | 2 3 | 64 | | 0.344099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027633 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035240 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.031283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0643 %
Double Excitation Contribution (+/-): 0.6797 % / 3.2560 %
||T1||/||T2|| : 4.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.901716 |
| 2 1 | 2 2 | 33 | | 0.329231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.051778 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.077021 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.053147 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.057692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9433 %
Double Excitation Contribution (+/-): 0.4114 % / 2.6453 %
||T1||/||T2|| : 5.6316
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 | | 0.313999 |
| 2 1 | 1 3 | 63 | | 0.322384 |
| 2 1 | 2 3 | 64 | | -0.861397 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.060508 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.067165 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.042513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034967
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222749 6.061298
2 0.438673 11.936909
3 0.513807 13.981389
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.676152232579426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6755 %
Double Excitation Contribution (+/-): 0.2285 % / 1.0961 %
||T1||/||T2|| : 8.6312
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 | | 0.918914 |
| 2 1 | 2 3 | 64 | | 0.344123 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027625 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035244 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.031285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0727 %
Double Excitation Contribution (+/-): 0.6780 % / 3.2493 %
||T1||/||T2|| : 4.9460
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 | | 0.901764 |
| 2 1 | 2 2 | 33 | | 0.329250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.051665 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.076932 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.053052 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.057653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9452 %
Double Excitation Contribution (+/-): 0.4110 % / 2.6437 %
||T1||/||T2|| : 5.6335
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 | | 0.314038 |
| 2 1 | 1 3 | 63 | | 0.322411 |
| 2 1 | 2 3 | 64 | | -0.861382 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.060493 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.067144 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | 0.042499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034956
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223110 6.071145
2 0.438875 11.942403
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223110 6.071127
2 0.438876 11.942434
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.751082450162386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6845 %
Double Excitation Contribution (+/-): 0.2271 % / 1.0884 %
||T1||/||T2|| : 8.6613
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 | | 0.918852 |
| 2 1 | 2 3 | 64 | | 0.344423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027467 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023916 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.035049 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.031060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1611 %
Double Excitation Contribution (+/-): 0.6604 % / 3.1785 %
||T1||/||T2|| : 5.0049
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 | | 0.902292 |
| 2 1 | 2 2 | 33 | | 0.329343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.050806 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.075762 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.052249 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.056811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039186
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224011 6.095652
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224009 6.095586
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.965950186625619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7059 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0703 %
||T1||/||T2|| : 8.7334
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 | | 0.918692 |
| 2 1 | 2 3 | 64 | | 0.345161 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027085 |
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023683 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034622 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.030530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022752
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3015996689 8.2069444684
2 0.4825352554 13.1304522294
3 0.5319168163 14.4741928551
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.888359186056277
@@ 3 2 -112.707423599576686
@@ 3 3 -112.658042038705858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9917 %
Double Excitation Contribution : 7.0083 %
||T1||/||T2|| : 3.6426
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 | | 0.906356 |
| 3 1 | 2 3 | 64 | | 0.254734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095133 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060628 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081832 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.066724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192864
Printed all double excitations greater than 0.052947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4974 %
Double Excitation Contribution : 24.5026 %
||T1||/||T2|| : 1.7553
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 | | 0.780287 |
| 3 1 | 2 2 | 33 | | 0.233079 |
| 3 1 | 2 3 | 64 | | -0.212618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.296705 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.103646 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.155903 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.159514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.173779
Printed all double excitations greater than 0.099000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9367 %
Double Excitation Contribution : 7.0633 %
||T1||/||T2|| : 3.6273
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 | | 0.261873 |
| 3 1 | 1 2 | 32 | | -0.223642 |
| 3 1 | 1 3 | 63 | | 0.209037 |
| 3 1 | 2 3 | 64 | | -0.860595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087372 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | -0.055930 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.065977 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.063433 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.054191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192807
Printed all double excitations greater than 0.053154
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.531917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301635 8.207900
2 0.482593 13.132034
3 0.531954 14.475212
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.658004583637791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9955 %
Double Excitation Contribution : 7.0045 %
||T1||/||T2|| : 3.6437
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 | | 0.906350 |
| 3 1 | 2 3 | 64 | | 0.254776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095089 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060615 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081816 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.066683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192868
Printed all double excitations greater than 0.052932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.5315 %
Double Excitation Contribution : 24.4685 %
||T1||/||T2|| : 1.7570
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 | | 0.780471 |
| 3 1 | 2 2 | 33 | | 0.233114 |
| 3 1 | 2 3 | 64 | | -0.212549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.296504 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.103577 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.155759 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.159428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9257
Printed all single excitations greater than 0.173818
Printed all double excitations greater than 0.098931
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9421 %
Double Excitation Contribution : 7.0579 %
||T1||/||T2|| : 3.6288
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 | | 0.261901 |
| 3 1 | 1 2 | 32 | | -0.223633 |
| 3 1 | 1 3 | 63 | | 0.209038 |
| 3 1 | 2 3 | 64 | | -0.860623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.087341 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | -0.055910 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.065953 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.063406 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.054183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.192813
Printed all double excitations greater than 0.053134
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301866 8.214199
2 0.482986 13.142715
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.482986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.301865 8.214155
2 0.482983 13.142642
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.706975636809034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0286 %
Double Excitation Contribution : 6.9714 %
||T1||/||T2|| : 3.6530
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 | | 0.906364 |
| 3 1 | 2 3 | 64 | | 0.255037 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.094724 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060531 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.081586 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.066329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192903
Printed all double excitations greater than 0.052807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7852 %
Double Excitation Contribution : 24.2148 %
||T1||/||T2|| : 1.7691
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 | | 0.781849 |
| 3 1 | 2 2 | 33 | | 0.233337 |
| 3 1 | 2 3 | 64 | | -0.212092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.294966 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.103059 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.154688 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.158607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.174109
Printed all double excitations greater than 0.098417
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.301865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302646 8.235429
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302646
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302643 8.235344
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.887315520412500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1361 %
Double Excitation Contribution : 6.8639 %
||T1||/||T2|| : 3.6836
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 | | 0.906383 |
| 3 1 | 2 3 | 64 | | 0.256022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.093539 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.060246 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.080884 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.065213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193014
Printed all double excitations greater than 0.052398
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.522304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2227162636 6.0604178190
2 0.4386539725 11.9363817800
3 0.5137593627 13.9801034109
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.967242591357888
@@ 3 2 -112.751304882506375
@@ 3 3 -112.676199492233295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6754 %
Double Excitation Contribution (+/-): 0.2285 % / 1.0961 %
||T1||/||T2|| : 8.6309
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 | | 0.918921 |
| 3 1 | 2 3 | 64 | | 0.344099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027633 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.035240 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.031283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023019
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0643 %
Double Excitation Contribution (+/-): 0.6797 % / 3.2560 %
||T1||/||T2|| : 4.9405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.901716 |
| 3 1 | 2 2 | 33 | | 0.329231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.053147 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.051778 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.077021 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.057692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196025
Printed all double excitations greater than 0.039677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9433 %
Double Excitation Contribution (+/-): 0.4114 % / 2.6453 %
||T1||/||T2|| : 5.6316
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 | | 0.313999 |
| 3 1 | 1 3 | 63 | | 0.322384 |
| 3 1 | 2 3 | 64 | | -0.861397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.060508 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.067165 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.042513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196920
Printed all double excitations greater than 0.034967
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.513759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222749 6.061298
2 0.438673 11.936909
3 0.513807 13.981389
Converged root to diff. -0.000047 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.676152232579341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6755 %
Double Excitation Contribution (+/-): 0.2285 % / 1.0961 %
||T1||/||T2|| : 8.6312
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 | | 0.918914 |
| 3 1 | 2 3 | 64 | | 0.344123 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024016 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027625 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.035244 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.031285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0727 %
Double Excitation Contribution (+/-): 0.6780 % / 3.2493 %
||T1||/||T2|| : 4.9460
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 | | 0.901764 |
| 3 1 | 2 2 | 33 | | 0.329250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.053052 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.051665 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.076932 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.057653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196033
Printed all double excitations greater than 0.039635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9452 %
Double Excitation Contribution (+/-): 0.4110 % / 2.6437 %
||T1||/||T2|| : 5.6335
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 | | 0.314038 |
| 3 1 | 1 3 | 63 | | 0.322411 |
| 3 1 | 2 3 | 64 | | -0.861382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.060493 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.067144 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | 0.042499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034956
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438673
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223110 6.071145
2 0.438875 11.942403
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.438875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223110 6.071127
2 0.438876 11.942434
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.751082450162386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6845 %
Double Excitation Contribution (+/-): 0.2271 % / 1.0884 %
||T1||/||T2|| : 8.6613
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 | | 0.918852 |
| 3 1 | 2 3 | 64 | | 0.344423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023916 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027467 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.035049 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.031060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022939
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1611 %
Double Excitation Contribution (+/-): 0.6604 % / 3.1785 %
||T1||/||T2|| : 5.0049
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 | | 0.902292 |
| 3 1 | 2 2 | 33 | | 0.329343 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.052249 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.050806 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.075762 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.056811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196124
Printed all double excitations greater than 0.039186
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224011 6.095652
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224009 6.095586
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.965950186625619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7059 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0703 %
||T1||/||T2|| : 8.7334
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 | | 0.918692 |
| 3 1 | 2 3 | 64 | | 0.345161 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023683 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027085 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034622 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.030530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198702
Printed all double excitations greater than 0.022752
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.621490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455518940 9.4029453530
2 0.3500647596 9.5257466709
3 0.6107406378 16.6190981468
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.844406960938869
@@ 4 2 -112.839894095407232
@@ 4 3 -112.579218217207483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6862 %
Double Excitation Contribution : 7.3138 %
||T1||/||T2|| : 3.5599
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 | | 0.634801 |
| 2 3 | 2 1 | 81 | | 0.221889 |
| 3 2 | 1 1 | 49 | | -0.634801 |
| 3 2 | 2 1 | 50 | | -0.221889 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.085087 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.085087 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.085087 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.085087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192547
Printed all double excitations greater than 0.054088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8815 %
Double Excitation Contribution : 10.1185 %
||T1||/||T2|| : 2.9804
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 | | 0.626510 |
| 2 3 | 2 1 | 81 | | 0.219052 |
| 3 2 | 1 1 | 49 | | 0.626510 |
| 3 2 | 2 1 | 50 | | 0.219052 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.094303 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.101844 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089961 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089961 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.189612
Printed all double excitations greater than 0.063619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6449 %
Double Excitation Contribution : 93.3551 %
||T1||/||T2|| : 0.2668
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 | | 0.082089 |
| 3 2 | 1 1 | 49 | | 0.082089 |
| 4 1 | 1 3 | 33 | | 0.211122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.200893 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.200893 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.775840 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.284531 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.284531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.051556
Printed all double excitations greater than 0.193241
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.610741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345575 9.403569
2 0.350098 9.526641
3 0.611083 16.628407
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.611083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345574 9.403549
2 0.350097 9.526613
3 0.611072 16.628112
Converged root to diff. 0.000011 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.578886948785168
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6976 %
Double Excitation Contribution : 7.3024 %
||T1||/||T2|| : 3.5629
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 | | 0.634831 |
| 2 3 | 2 1 | 81 | | 0.221940 |
| 3 2 | 1 1 | 49 | | -0.634831 |
| 3 2 | 2 1 | 50 | | -0.221940 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.084983 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.084983 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.084983 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.084983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192559
Printed all double excitations greater than 0.054046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8955 %
Double Excitation Contribution : 10.1045 %
||T1||/||T2|| : 2.9827
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 | | 0.626557 |
| 2 3 | 2 1 | 81 | | 0.219085 |
| 3 2 | 1 1 | 49 | | 0.626557 |
| 3 2 | 2 1 | 50 | | 0.219085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.094188 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.101749 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.089882 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.089882 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.101749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.189626
Printed all double excitations greater than 0.063575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.7488 %
Double Excitation Contribution : 93.2512 %
||T1||/||T2|| : 0.2690
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 | | 0.082989 |
| 3 2 | 1 1 | 49 | | 0.082989 |
| 4 1 | 1 3 | 33 | | 0.211690 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.200634 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.200634 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.775269 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.284609 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.284609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.051957
Printed all double excitations greater than 0.193133
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346112 9.418179
2 0.350824 9.546396
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.350824
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346110 9.418142
2 0.350822 9.546348
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.839137013808241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9461 %
Double Excitation Contribution : 7.0539 %
||T1||/||T2|| : 3.6299
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 | | 0.635656 |
| 2 3 | 2 1 | 81 | | 0.222487 |
| 3 2 | 1 1 | 49 | | -0.635656 |
| 3 2 | 2 1 | 50 | | -0.222487 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.082724 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.082724 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.082724 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.082724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192817
Printed all double excitations greater than 0.053118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2097 %
Double Excitation Contribution : 9.7903 %
||T1||/||T2|| : 3.0355
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 | | 0.627605 |
| 2 3 | 2 1 | 81 | | 0.219788 |
| 3 2 | 1 1 | 49 | | 0.627605 |
| 3 2 | 2 1 | 50 | | 0.219788 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.091644 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.099614 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.088049 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.088049 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.099614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.189958
Printed all double excitations greater than 0.062579
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346119 9.418383
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.843839628195354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9461 %
Double Excitation Contribution : 7.0539 %
||T1||/||T2|| : 3.6299
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 | | 0.635656 |
| 2 3 | 2 1 | 81 | | 0.222487 |
| 3 2 | 1 1 | 49 | | -0.635656 |
| 3 2 | 2 1 | 50 | | -0.222487 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.082724 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.082724 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.082724 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.082724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.192817
Printed all double excitations greater than 0.053118
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.619250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3211192348 8.7380988762
2 0.3390782198 9.2267877158
3 0.5720789423 15.5670598973
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.868839620138829
@@ 4 2 -112.850880635186670
@@ 4 3 -112.617879912674212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2612 %
Double Excitation Contribution (+/-): 0.2112 % / 1.5276 %
||T1||/||T2|| : 7.5174
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 | | 0.649987 |
| 2 3 | 2 1 | 81 | | 0.227571 |
| 3 2 | 1 1 | 49 | | 0.649987 |
| 3 2 | 2 1 | 50 | | 0.227571 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040718 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030684 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030684 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198254
Printed all double excitations greater than 0.026373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3501 %
Double Excitation Contribution (+/-): 0.2400 % / 2.4099 %
||T1||/||T2|| : 6.0611
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 | | 0.651047 |
| 2 3 | 2 1 | 81 | | 0.224639 |
| 3 2 | 1 1 | 49 | | -0.651047 |
| 3 2 | 2 1 | 50 | | -0.224639 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050327 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.049959 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033466 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.033466 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197332
Printed all double excitations greater than 0.032557
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1802 %
Double Excitation Contribution (+/-): 7.8453 % / 88.9745 %
||T1||/||T2|| : 0.1812
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 | | 0.115364 |
| 2 3 | 2 1 | 81 | | 0.042361 |
| 3 2 | 1 1 | 49 | | -0.115364 |
| 3 2 | 2 1 | 50 | | -0.042361 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.211078 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.224714 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.211078 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.729935 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.285340 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.285340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.035666
Printed all double excitations greater than 0.196794
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.572079
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321157 8.739129
2 0.339201 9.230142
3 0.573731 15.612009
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.573731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321160 8.739214
2 0.339203 9.230190
3 0.573674 15.610462
Converged root to diff. 0.000057 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.616284918886791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2733 %
Double Excitation Contribution (+/-): 0.2106 % / 1.5161 %
||T1||/||T2|| : 7.5442
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 | | 0.650017 |
| 2 3 | 2 1 | 81 | | 0.227658 |
| 3 2 | 1 1 | 49 | | 0.650017 |
| 3 2 | 2 1 | 50 | | 0.227658 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.040476 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030465 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.030465 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.040476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198266
Printed all double excitations greater than 0.026281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3690 %
Double Excitation Contribution (+/-): 0.2392 % / 2.3918 %
||T1||/||T2|| : 6.0834
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 | | 0.651100 |
| 2 3 | 2 1 | 81 | | 0.224737 |
| 3 2 | 1 1 | 49 | | -0.651100 |
| 3 2 | 2 1 | 50 | | -0.224737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.050012 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.049708 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033270 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.033270 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1378 %
Double Excitation Contribution (+/-): 7.8287 % / 89.0335 %
||T1||/||T2|| : 0.1800
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 | | 0.114763 |
| 2 3 | 2 1 | 81 | | 0.041488 |
| 3 2 | 1 1 | 49 | | -0.114763 |
| 3 2 | 2 1 | 50 | | -0.041488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.210439 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.224450 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.210439 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.730268 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.285841 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.285841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9303
Printed all single excitations greater than 0.035428
Printed all double excitations greater than 0.196837
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339203
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321363 8.744722
2 0.339771 9.245648
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321363 8.744743
2 0.339772 9.245663
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.850186994321746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3247 %
Double Excitation Contribution (+/-): 0.2083 % / 1.4670 %
||T1||/||T2|| : 7.6610
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 | | 0.650144 |
| 2 3 | 2 1 | 81 | | 0.228007 |
| 3 2 | 1 1 | 49 | | 0.650144 |
| 3 2 | 2 1 | 50 | | 0.228007 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.039422 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029541 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029541 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.039422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198318
Printed all double excitations greater than 0.025887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4501 %
Double Excitation Contribution (+/-): 0.2358 % / 2.3141 %
||T1||/||T2|| : 6.1820
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 | | 0.651323 |
| 2 3 | 2 1 | 81 | | 0.225157 |
| 3 2 | 1 1 | 49 | | -0.651323 |
| 3 2 | 2 1 | 50 | | -0.225157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.048660 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.048606 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.032446 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.032446 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.048606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.197434
Printed all double excitations greater than 0.031937
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321363
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321381 8.745210
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.868578281097982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3275 %
Double Excitation Contribution (+/-): 0.2081 % / 1.4645 %
||T1||/||T2|| : 7.6675
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 | | 0.650152 |
| 2 3 | 2 1 | 81 | | 0.228022 |
| 3 2 | 1 1 | 49 | | 0.650152 |
| 3 2 | 2 1 | 50 | | 0.228022 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.039372 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.029496 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.029496 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.039372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025865
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7815660841
Total MP2 energy: -113.1704889753
Total CC2 energy: -113.1800702860
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3697324 | 10.06093 | 81146.879 | 96.07 |
| ^1A1 | 2 | 0.4595874 | 12.50601 | 100867.772 | 94.58 |
| ^1A1 | 3 | 0.4985830 | 13.56713 | 109426.323 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3018677 | 8.21424 | 66252.309 | 99.01 |
| ^3A1 | 2 | 0.3319503 | 9.03283 | 72854.663 | 98.86 |
| ^3A1 | 3 | 0.4460721 | 12.13824 | 97901.513 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3079670 | 8.38021 | 67590.934 | 95.85 |
| ^1B1 | 2 | 0.5016940 | 13.65179 | 110109.113 | 92.31 |
| ^1B1 | 3 | 0.5369312 | 14.61064 | 117842.776 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2290816 | 6.23363 | 50277.598 | 99.23 |
| ^3B1 | 2 | 0.4412577 | 12.00723 | 96844.867 | 97.96 |
| ^3B1 | 3 | 0.5220710 | 14.20627 | 114581.332 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3079670 | 8.38021 | 67590.934 | 95.85 |
| ^1B2 | 2 | 0.5016940 | 13.65179 | 110109.113 | 92.31 |
| ^1B2 | 3 | 0.5369312 | 14.61064 | 117842.776 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2290816 | 6.23363 | 50277.598 | 99.23 |
| ^3B2 | 2 | 0.4412577 | 12.00723 | 96844.867 | 97.96 |
| ^3B2 | 3 | 0.5220710 | 14.20627 | 114581.332 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3582997 | 9.74983 | 78637.702 | 95.80 |
| ^1A2 | 2 | 0.3697331 | 10.06095 | 81147.043 | 95.09 |
| ^1A2 | 3 | 0.6238063 | 16.97463 | 136909.665 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3319498 | 9.03281 | 72854.555 | 98.86 |
| ^3A2 | 2 | 0.3573559 | 9.72415 | 78430.547 | 98.59 |
| ^3A2 | 3 | 0.6221941 | 16.93076 | 136555.816 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8103378977
2 ^1A1 -112.7204828962
3 ^1A1 -112.6814872690
1 ^3A1 -112.8782025511
2 ^3A1 -112.8481200121
3 ^3A1 -112.7339981678
1 ^1B1 -112.8721033280
2 ^1B1 -112.6783762460
3 ^1B1 -112.6431390879
1 ^3B1 -112.9509886900
2 ^3B1 -112.7388125991
3 ^3B1 -112.6579993208
1 ^1B2 -112.8721033280
2 ^1B2 -112.6783762460
3 ^1B2 -112.6431390879
1 ^3B2 -112.9509886900
2 ^3B2 -112.7388125991
3 ^3B2 -112.6579993208
1 ^1A2 -112.8217705507
2 ^1A2 -112.8103371487
3 ^1A2 -112.5562639477
1 ^3A2 -112.8481205054
2 ^3A2 -112.8227144157
3 ^3A2 -112.5578762034
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.1800702860
Total CCSD energy: -113.1678439182
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3506928 | 9.54284 | 76968.170 | 93.84 |
| ^1A1 | 2 | 0.4652676 | 12.66058 | 102114.431 | 93.09 |
| ^1A1 | 3 | 0.5025847 | 13.67603 | 110304.590 | 93.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2866339 | 7.79970 | 62908.867 | 98.92 |
| ^3A1 | 2 | 0.3184558 | 8.66562 | 69892.978 | 98.70 |
| ^3A1 | 3 | 0.4488449 | 12.21369 | 98510.074 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3060773 | 8.32879 | 67176.212 | 94.63 |
| ^1B1 | 2 | 0.4975984 | 13.54034 | 109210.222 | 86.27 |
| ^1B1 | 3 | 0.5391288 | 14.67044 | 118325.100 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2260270 | 6.15051 | 49607.197 | 99.00 |
| ^3B1 | 2 | 0.4427232 | 12.04711 | 97166.504 | 97.87 |
| ^3B1 | 3 | 0.5223041 | 14.21262 | 114632.495 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3060773 | 8.32879 | 67176.212 | 94.63 |
| ^1B2 | 2 | 0.4975984 | 13.54034 | 109210.222 | 86.27 |
| ^1B2 | 3 | 0.5391288 | 14.67044 | 118325.100 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2260270 | 6.15051 | 49607.197 | 99.00 |
| ^3B2 | 2 | 0.4427232 | 12.04711 | 97166.504 | 97.87 |
| ^3B2 | 3 | 0.5223041 | 14.21262 | 114632.495 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3456651 | 9.40603 | 75864.714 | 94.57 |
| ^1A2 | 2 | 0.3506922 | 9.54282 | 76968.052 | 92.19 |
| ^1A2 | 3 | 0.6214900 | 16.91160 | 136401.292 | 93.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3184574 | 8.66567 | 69893.321 | 98.70 |
| ^3A2 | 2 | 0.3393717 | 9.23477 | 74483.472 | 98.02 |
| ^3A2 | 3 | 0.6192496 | 16.85064 | 135909.575 | 97.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8171511292
2 ^1A1 -112.7025763316
3 ^1A1 -112.6652592230
1 ^3A1 -112.8812100260
2 ^3A1 -112.8493880734
3 ^3A1 -112.7189989928
1 ^1B1 -112.8617665730
2 ^1B1 -112.6702455302
3 ^1B1 -112.6287150890
1 ^3B1 -112.9418168944
2 ^3B1 -112.7251207479
3 ^3B1 -112.6455398338
1 ^1B2 -112.8617665730
2 ^1B2 -112.6702455302
3 ^1B2 -112.6287150890
1 ^3B2 -112.9418168944
2 ^3B2 -112.7251207479
3 ^3B2 -112.6455398338
1 ^1A2 -112.8221788459
2 ^1A2 -112.8171516682
3 ^1A2 -112.5463538971
1 ^3A2 -112.8493865147
2 ^3A2 -112.8284722439
3 ^3A2 -112.5485943256
Total SCF energy: -112.7815660841
Total RSTAR energy: -113.1678439182
Total CC3 energy: -113.1899588550
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3508231 | 9.54638 | 76996.764 | 92.38 |
| ^1A1 | 2 | 0.4563089 | 12.41680 | 100148.226 | 90.88 |
| ^1A1 | 3 | 0.4934826 | 13.42834 | 108306.913 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2912675 | 7.92579 | 63925.823 | 98.64 |
| ^3A1 | 2 | 0.3213773 | 8.74512 | 70534.160 | 98.33 |
| ^3A1 | 3 | 0.4386131 | 11.93527 | 96264.444 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3026433 | 8.23534 | 66422.534 | 93.14 |
| ^1B1 | 2 | 0.4829832 | 13.14264 | 106002.563 | 75.79 |
| ^1B1 | 3 | 0.5319543 | 14.47521 | 116750.467 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2240087 | 6.09559 | 49164.219 | 98.71 |
| ^3B1 | 2 | 0.4388764 | 11.94243 | 96322.236 | 96.16 |
| ^3B1 | 3 | 0.5138066 | 13.98139 | 112767.518 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3026433 | 8.23534 | 66422.534 | 93.14 |
| ^1B2 | 2 | 0.4829832 | 13.14264 | 106002.563 | 75.79 |
| ^1B2 | 3 | 0.5319543 | 14.47521 | 116750.467 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2240087 | 6.09559 | 49164.219 | 98.71 |
| ^3B2 | 2 | 0.4388764 | 11.94243 | 96322.236 | 96.16 |
| ^3B2 | 3 | 0.5138066 | 13.98139 | 112767.518 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3461192 | 9.41838 | 75964.389 | 92.95 |
| ^1A2 | 2 | 0.3508218 | 9.54635 | 76996.494 | 90.21 |
| ^1A2 | 3 | 0.6110719 | 16.62811 | 134114.780 | 6.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3213806 | 8.74521 | 70534.882 | 98.33 |
| ^3A2 | 2 | 0.3397719 | 9.24566 | 74571.303 | 97.45 |
| ^3A2 | 3 | 0.5736739 | 15.61046 | 125906.874 | 3.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8391357808
2 ^1A1 -112.7336499601
3 ^1A1 -112.6964762442
1 ^3A1 -112.8986913719
2 ^3A1 -112.8685815727
3 ^3A1 -112.7513457730
1 ^1B1 -112.8873155204
2 ^1B1 -112.7069756368
3 ^1B1 -112.6580045836
1 ^3B1 -112.9659501866
2 ^3B1 -112.7510824502
3 ^3B1 -112.6761522326
1 ^1B2 -112.8873155204
2 ^1B2 -112.7069756368
3 ^1B2 -112.6580045836
1 ^3B2 -112.9659501866
2 ^3B2 -112.7510824502
3 ^3B2 -112.6761522326
1 ^1A2 -112.8438396282
2 ^1A2 -112.8391370138
3 ^1A2 -112.5788869488
1 ^3A2 -112.8685782811
2 ^3A2 -112.8501869943
3 ^3A2 -112.6162849189
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 43847.821 11014.964
Date and time (Linux) : Wed Jan 22 18:29:00 2020
Host name : nazare034.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 12 hours 10 minutes 55 seconds
Total wall time used in DALTON: 3 hours 3 minutes 37 seconds
Date and time (Linux) : Wed Jan 22 18:29:00 2020
Host name : nazare034.cluster
Reference in New Issue Copy Permalink