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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:07:34 2020
Host name : nazare073.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.07162319 Isotope 1
6 : 0.00000000 0.00000000 -1.42837681 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 -1.4283768141
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0716231859
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 : 1.322943 0.000000
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.322943
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.999587 0.000000 1.000000 0.000000
IC 11.999587 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 42116.37 MHz ( 1.404851 cm-1)
@ Nuclear repulsion energy : 19.200000000000 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 0.00272460 0.00692525 0.02310014
Time used in DERHAM is 0.13 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 4.40 seconds
Total CPU time used in HERMIT: 4.72 seconds
Total wall time used in HERMIT: 1.20 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
-20.683393 -11.342837 -1.494063 -0.803798 -0.487967
-0.192842
Huckel EWMO eigenvalues for symmetry : 2
-0.683880 -0.339220
Huckel EWMO eigenvalues for symmetry : 3
-0.683880 -0.339220
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:07:35 2020
Host name : nazare073.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -112.496664747 2.12D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004276
@ MULPOP C 0.58; O -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.678850041 7.39D-01 -1.82D-01 5 1 1 0
Virial theorem: -V/T = 2.011162
@ MULPOP C 0.20; O -0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.700020577 3.88D-01 -2.12D-02 5 1 1 0
Virial theorem: -V/T = 2.003379
@ MULPOP C 0.44; O -0.44;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.706456859 5.91D-02 -6.44D-03 5 1 1 0
Virial theorem: -V/T = 2.007198
@ MULPOP C 0.36; O -0.36;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.706909108 1.92D-02 -4.52D-04 5 1 1 0
Virial theorem: -V/T = 2.007033
@ MULPOP C 0.35; O -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.706978599 1.02D-02 -6.95D-05 5 1 1 0
Virial theorem: -V/T = 2.006992
@ MULPOP C 0.36; O -0.36;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.706991671 1.68D-03 -1.31D-05 5 1 1 0
Virial theorem: -V/T = 2.007019
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 8 -112.706992168 2.49D-04 -4.98D-07 5 1 1 0
Virial theorem: -V/T = 2.007022
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 9 -112.706992178 2.34D-05 -9.53D-09 5 1 1 0
Virial theorem: -V/T = 2.007022
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 10 -112.706992178 3.44D-06 -8.15D-11 5 1 1 0
Virial theorem: -V/T = 2.007022
@ MULPOP C 0.36; O -0.36;
-----------------------------------------------------------------------------
@ 11 -112.706992178 6.66D-07 -1.14D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.706992177825 6.66D-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 -20.66395014 -11.44102631 -1.39909289 -0.79261863 -0.56498798
0.19334074 0.20931767 0.43350050 0.53029198 0.55595079
0.71460464 0.80823712 0.93736328 1.22040836 1.28124813
1.56660056 1.70703332 1.87034346 2.01024208 2.06759960
2.11541575 2.51258638 2.80117479 3.49023372 3.66492753
2 B1 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102
0.97610210 1.56484033 1.82556031 1.85168149 2.01768704
2.27253300 2.68507623 3.41929415 3.88788636 4.09848770
4.15939113 4.85870183 5.11475397 6.15676145 6.18922405
6.43634788
3 B2 -0.56655035 0.06600737 0.28294424 0.56958555 0.72393102
0.97610210 1.56484033 1.82556031 1.85168149 2.01768704
2.27253300 2.68507623 3.41929415 3.88788636 4.09848770
4.15939113 4.85870183 5.11475397 6.15676145 6.18922405
6.43634788
4 A2 0.55595079 1.28124813 1.70703332 2.06759960 3.66492753
3.81281350 4.19723278 5.02468431 5.68297041 6.24867146
7.37371803 9.30010531 9.88106260 11.74740254 12.11904705
21.53634343
E(LUMO) : 0.06600737 au (symmetry 3)
- E(HOMO) : -0.56498798 au (symmetry 1)
------------------------------------------
gap : 0.63099534 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.365 0.879
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.706992177825
@ Nuclear repulsion: 19.200000000000
@ Electronic energy: -131.906992177825
@ Final gradient norm: 0.000000665999
Date and time (Linux) : Wed Jan 22 14:07:36 2020
Host name : nazare073.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0000 1.0023 -0.0080 -0.0047 0.0011 -0.0117 0.0039
2 C :s 0.0001 0.0082 0.3576 0.7251 0.5046 0.2101 -0.2641
3 C :s 0.0006 0.0048 0.0124 0.0227 -0.0377 1.3134 -0.5410
4 C :s -0.0033 -0.0135 -0.0862 -0.0336 0.1207 -0.4585 -0.8584
5 C :s -0.0001 -0.0058 -0.0743 -0.1289 0.1952 -6.4760 0.7930
6 C :pz 0.0002 0.0175 0.2462 0.0727 -0.7082 -0.1871 0.0083
7 C :pz -0.0004 -0.0093 -0.0014 0.0001 0.0029 0.1373 -0.2035
8 C :pz -0.0011 -0.0110 -0.0967 -0.0436 0.1262 -1.1277 0.3752
9 C :pz -0.0001 -0.0043 -0.0539 -0.0427 0.1150 -0.9904 -2.3289
10 C :dxx -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192
11 C :dyy -0.0001 -0.0008 -0.0023 -0.0000 0.0048 -0.0207 0.0192
12 C :dzz 0.0003 -0.0015 0.0060 0.0055 -0.0023 -0.0185 -0.0038
13 C :dxx 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810
14 C :dyy 0.0008 0.0028 -0.0006 0.0002 -0.0100 0.2680 -0.1810
15 C :dzz -0.0017 0.0068 0.0065 -0.0038 -0.0243 0.2520 -0.0484
16 C :dxx 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686
17 C :dyy 0.0001 0.0010 -0.0027 0.0069 -0.0082 0.8901 -0.3686
18 C :dzz -0.0002 0.0011 0.0030 0.0063 -0.0064 0.6214 -0.8282
21 C :fzzz -0.0000 0.0004 0.0022 0.0013 -0.0016 0.0022 -0.0105
22 C :fxxz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904
23 C :fyyz -0.0001 0.0005 0.0028 0.0006 -0.0052 0.0786 -0.0904
24 C :fzzz -0.0002 0.0008 0.0051 0.0011 -0.0039 0.0373 -0.1469
26 C :g500 -0.0001 -0.0004 -0.0004 0.0003 0.0017 -0.0098 0.0159
30 C :g500 0.0002 -0.0006 0.0008 0.0012 0.0005 -0.0093 -0.0108
31 O :s 1.0018 -0.0001 -0.0089 -0.0001 0.0011 0.0223 0.0250
32 O :s 0.0067 0.0005 0.8355 -0.4329 0.0382 0.2607 0.2780
33 O :s 0.0003 -0.0006 0.0070 -0.0044 0.0007 -0.2864 -0.3478
34 O :s -0.0023 -0.0004 -0.0177 -0.0148 0.0059 -0.2263 -0.2431
35 O :s -0.0024 0.0010 -0.0521 -0.0751 -0.0091 3.6513 4.7018
36 O :pz -0.0097 -0.0004 -0.1520 -0.5784 0.5304 0.0136 -0.1305
37 O :pz 0.0070 -0.0004 0.0075 0.0073 -0.0031 -0.0046 0.0533
38 O :pz -0.0015 0.0010 -0.0288 0.0090 -0.0008 -0.1029 -0.3518
39 O :pz 0.0021 -0.0001 0.0231 0.0339 0.0177 -0.7629 -1.1907
40 O :dxx -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104
41 O :dyy -0.0007 -0.0000 0.0016 -0.0020 0.0009 -0.0088 -0.0104
43 O :dxx 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191
44 O :dyy 0.0015 -0.0000 -0.0035 -0.0009 0.0011 -0.0189 -0.0191
45 O :dzz 0.0016 -0.0003 0.0012 0.0070 -0.0031 -0.0307 -0.0500
46 O :dxx 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393
47 O :dyy 0.0003 -0.0003 0.0029 -0.0047 0.0050 -0.2916 -0.3393
48 O :dzz 0.0011 -0.0001 0.0162 0.0119 -0.0136 -0.1512 -0.1757
52 O :fxxz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169
53 O :fyyz 0.0005 0.0001 0.0042 0.0012 -0.0010 -0.0088 0.0169
54 O :fzzz 0.0004 -0.0002 0.0014 -0.0013 0.0022 -0.0196 -0.0005
Orbital 8 9 10 11 12 13 14
1 C :s 0.0008 0.0007 -0.0000 -0.0018 -0.0628 -0.0083 0.0223
2 C :s 0.1184 0.3237 -0.0000 -0.0307 -0.9337 0.0905 0.1542
3 C :s -0.2017 0.5114 -0.0000 0.1675 3.5973 0.1689 -0.1031
4 C :s 3.5739 -0.8368 0.0000 -1.9970 -2.7371 0.5159 -5.4105
5 C :s -0.5201 -2.2880 0.0000 -4.2054 -6.9724 1.0431 -1.1149
6 C :pz 0.1703 0.6798 0.0000 -0.0370 0.1248 1.0972 0.6434
7 C :pz -1.0856 -0.5094 -0.0000 0.8006 -0.1649 0.8205 5.3115
8 C :pz 6.7936 1.5782 0.0000 -4.5049 0.8699 -2.7373 -25.5576
9 C :pz -0.3172 -1.7835 -0.0000 -2.1062 0.0691 1.6971 -0.9264
10 C :dxx 0.0122 0.0250 0.2023 -0.0052 -0.0416 -0.0826 0.0461
11 C :dyy 0.0122 0.0250 -0.2023 -0.0052 -0.0416 -0.0826 0.0461
12 C :dzz -0.0094 -0.0536 0.0000 -0.0007 -0.0670 0.1579 -0.1753
13 C :dxx -0.1117 -0.0202 -1.0464 0.0656 0.6644 0.4853 -0.3146
14 C :dyy -0.1117 -0.0202 1.0464 0.0656 0.6644 0.4853 -0.3146
15 C :dzz 0.1835 0.2561 -0.0000 -0.0999 0.8516 -0.8920 0.8635
16 C :dxx 0.1879 0.5023 0.6491 -0.0285 2.1581 -0.2716 -0.3427
17 C :dyy 0.1879 0.5023 -0.6491 -0.0285 2.1581 -0.2716 -0.3427
18 C :dzz 1.1952 -0.5416 -0.0000 -0.5079 2.0769 1.5839 -3.6029
19 C :fxxz -0.0223 -0.0141 -0.0003 0.0204 0.0010 0.0265 0.0997
20 C :fyyz -0.0223 -0.0141 0.0003 0.0204 0.0010 0.0265 0.0997
21 C :fzzz -0.0111 -0.0148 -0.0000 -0.0011 0.0083 0.0118 0.0817
22 C :fxxz -0.5545 -0.1955 0.0066 0.3453 -0.0429 0.3594 2.3594
23 C :fyyz -0.5545 -0.1955 -0.0066 0.3453 -0.0429 0.3594 2.3594
24 C :fzzz -0.3930 -0.3125 -0.0000 0.2861 -0.0465 0.4949 2.0939
25 C :g500 0.0049 0.0114 0.0974 -0.0033 -0.0071 -0.0401 0.0266
26 C :g500 0.0097 0.0229 0.0000 -0.0065 -0.0142 -0.0803 0.0532
27 C :g500 -0.0023 -0.0082 0.0976 0.0045 -0.0266 0.0338 -0.0536
28 C :g500 0.0049 0.0114 -0.0974 -0.0033 -0.0071 -0.0401 0.0266
29 C :g500 -0.0023 -0.0082 -0.0976 0.0045 -0.0266 0.0338 -0.0536
30 C :g500 0.0073 -0.0300 0.0000 -0.0031 -0.0205 0.0930 -0.1231
31 O :s 0.0370 0.0033 -0.0000 0.1303 0.0002 -0.0136 -0.0120
32 O :s -0.0327 -0.2364 -0.0000 0.1541 0.0169 -0.1653 -0.1544
33 O :s -0.1218 -0.1858 0.0000 -1.7169 0.0601 0.2588 -0.5093
34 O :s -0.6673 0.0645 -0.0000 -2.1512 0.1219 -0.2485 0.1131
35 O :s -2.9550 3.1288 -0.0000 16.2108 -1.5787 -4.7988 14.8292
36 O :pz -0.1534 0.5388 0.0000 0.0387 -0.1871 0.5912 -0.4242
37 O :pz 0.1041 0.1728 -0.0000 -0.1199 0.1047 -0.7512 0.9108
38 O :pz -0.1634 -0.8788 0.0000 0.2604 -0.4860 3.3699 -4.2013
39 O :pz 3.3395 -0.4474 0.0000 -3.5235 1.2673 -0.1246 -4.4367
40 O :dxx -0.0096 -0.0063 0.0040 -0.0541 0.0030 0.0030 -0.0079
41 O :dyy -0.0096 -0.0063 -0.0040 -0.0541 0.0030 0.0030 -0.0079
42 O :dzz -0.0223 0.0033 0.0000 -0.0479 -0.0055 0.0051 0.0250
43 O :dxx -0.0265 -0.0121 -0.0054 -0.1089 -0.0010 0.0191 -0.0291
44 O :dyy -0.0265 -0.0121 0.0054 -0.1089 -0.0010 0.0191 -0.0291
45 O :dzz 0.0619 -0.0261 0.0000 -0.1727 0.0277 0.0291 -0.1173
46 O :dxx -0.1089 -0.1809 0.0222 -1.6848 0.0773 0.1510 -0.4409
47 O :dyy -0.1089 -0.1809 -0.0222 -1.6848 0.0773 0.1510 -0.4409
48 O :dzz -0.5977 0.0571 0.0000 -1.4103 -0.0324 0.1794 0.1350
49 O :fxxz 0.0088 0.0012 -0.0009 -0.0019 0.0022 -0.0147 0.0149
50 O :fyyz 0.0088 0.0012 0.0009 -0.0019 0.0022 -0.0147 0.0149
52 O :fxxz 0.0771 0.0565 -0.0001 -0.0390 0.0331 -0.2955 0.3534
53 O :fyyz 0.0771 0.0565 0.0001 -0.0390 0.0331 -0.2955 0.3534
54 O :fzzz 0.1412 0.0435 -0.0000 -0.0787 0.0634 -0.3091 0.2365
55 O :g500 -0.0013 -0.0025 0.0011 -0.0194 0.0011 0.0029 -0.0064
56 O :g500 -0.0025 -0.0049 0.0000 -0.0387 0.0022 0.0057 -0.0128
57 O :g500 -0.0077 -0.0009 0.0012 -0.0363 0.0023 -0.0004 0.0033
58 O :g500 -0.0013 -0.0025 -0.0011 -0.0194 0.0011 0.0029 -0.0064
59 O :g500 -0.0077 -0.0009 -0.0012 -0.0363 0.0023 -0.0004 0.0033
60 O :g500 -0.0120 0.0021 0.0000 -0.0134 -0.0032 -0.0021 0.0205
Orbital 15
10 C :dxx 0.0585
11 C :dyy -0.0585
13 C :dxx -0.3324
14 C :dyy 0.3324
16 C :dxx 0.2474
17 C :dyy -0.2474
22 C :fxxz -0.0863
23 C :fyyz 0.0863
25 C :g500 0.0282
27 C :g500 0.0322
28 C :g500 -0.0282
29 C :g500 -0.0322
40 O :dxx -0.0387
41 O :dyy 0.0387
43 O :dxx 0.1176
44 O :dyy -0.1176
46 O :dxx -0.5164
47 O :dyy 0.5164
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979
2 C :px 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948
3 C :px 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477
4 C :px 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583
5 C :dxz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918
6 C :dxz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789
7 C :dxz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242
8 C :fxxx -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
9 C :fxyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
10 C :fxzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059
11 C :fxxx -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
12 C :fxyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
13 C :fxzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683
14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399
17 O :px -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448
18 O :px 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155
19 O :px -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536
20 O :px -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259
21 O :dxz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568
22 O :dxz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306
23 O :dxz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890
24 O :fxxx -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
25 O :fxyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
26 O :fxzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017
27 O :fxxx 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
28 O :fxyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
29 O :fxzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054
32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124
Orbital 8 9 10 11
1 C :px -0.0924 -0.0000 -0.0080 1.0219
2 C :px 0.0978 0.0000 0.1410 -2.5243
3 C :px -0.6772 0.0000 -0.3845 11.6630
4 C :px -0.1421 0.0000 0.5519 -1.3189
5 C :dxz 0.7563 -0.0000 0.6001 0.0487
6 C :dxz -4.5766 0.0000 -3.7142 -0.2300
7 C :dxz 0.6543 -0.0000 1.0333 0.0013
8 C :fxxx 0.0081 0.0231 0.0074 -0.0945
9 C :fxyy 0.0081 -0.0693 0.0074 -0.0945
10 C :fxzz -0.0050 0.0000 -0.0374 -0.1028
11 C :fxxx 0.0818 -0.2142 -0.0859 -1.6981
12 C :fxyy 0.0818 0.6425 -0.0859 -1.6981
13 C :fxzz 0.0819 -0.0000 0.5560 -1.6736
14 C :g500 0.3906 -0.0009 0.3020 0.0219
15 C :g500 0.3906 0.0027 0.3020 0.0219
16 C :g500 0.3816 -0.0000 0.3373 0.0121
17 O :px 0.5679 0.0000 -0.3896 0.1078
18 O :px 2.7840 0.0000 -2.3966 0.5496
19 O :px -10.2432 -0.0000 8.6708 -1.9381
20 O :px 1.1137 0.0000 -1.4273 0.2422
21 O :dxz -0.0191 -0.0000 -0.0189 0.0003
22 O :dxz 0.0552 0.0000 0.0569 0.0246
23 O :dxz -0.6424 0.0000 0.0110 -0.1618
24 O :fxxx 0.0458 0.0011 -0.0402 0.0082
25 O :fxyy 0.0458 -0.0032 -0.0402 0.0082
26 O :fxzz 0.0387 0.0000 -0.0279 0.0020
27 O :fxxx 1.1800 -0.0100 -0.9980 0.2134
28 O :fxyy 1.1800 0.0301 -0.9980 0.2134
29 O :fxzz 1.1995 0.0000 -1.1630 0.2564
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3915 -0.7119 -0.5547 0.2154 0.0903 1.1978 -0.1979
2 C :py 0.0004 -0.1150 1.0417 0.0897 0.1037 2.9364 0.1948
3 C :py 0.0460 0.5623 -4.7830 -0.4762 -0.3652 -12.4770 -1.3477
4 C :py 0.0261 -0.5776 1.9492 -0.8898 0.7461 1.2388 -0.3583
5 C :dyz -0.0064 0.0039 0.0046 0.0252 0.4121 -0.0520 -0.3918
6 C :dyz -0.0268 0.0070 -0.0418 -0.1442 -2.1226 0.3162 2.4789
7 C :dyz -0.0301 0.0095 0.0124 -0.2126 1.9143 -0.2385 -1.6242
8 C :fxxy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
9 C :fyyy -0.0004 -0.0043 0.0264 0.0028 0.0044 0.0666 0.0035
10 C :fyzz -0.0030 -0.0028 0.0264 0.0006 -0.0018 0.0665 0.0059
11 C :fxxy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
12 C :fyyy -0.0027 -0.0627 0.4907 0.0547 0.0441 1.3460 0.0873
13 C :fyzz -0.0093 -0.0597 0.4911 -0.0103 0.1374 1.3479 -0.0683
14 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
15 C :g500 0.0004 0.0008 0.0032 0.0164 0.1939 -0.0272 -0.2003
16 C :g500 -0.0008 0.0000 0.0028 0.0047 0.2062 -0.0277 -0.2399
17 O :py -0.8110 0.4618 0.0460 -0.6538 -0.1645 0.1198 -0.0448
18 O :py 0.0074 0.0943 -0.0148 1.2507 0.1286 -0.1974 0.0155
19 O :py -0.0037 -0.3629 0.0342 -4.7994 -0.4913 0.7286 -0.1536
20 O :py -0.0165 0.3251 -0.0371 2.4556 -1.2004 -0.0407 1.4259
21 O :dyz 0.0037 0.0015 0.0021 -0.0006 -0.0007 -0.0035 -0.0568
22 O :dyz 0.0065 0.0059 0.0099 0.0214 -0.0469 0.0180 0.1306
23 O :dyz 0.0245 0.0013 0.0141 -0.1327 0.1791 -0.0510 -1.4890
24 O :fxxy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
25 O :fyyy -0.0003 0.0019 0.0003 0.0214 0.0010 -0.0026 0.0041
26 O :fyzz -0.0009 0.0011 0.0003 0.0172 0.0038 -0.0001 -0.0017
27 O :fxxy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
28 O :fyyy 0.0006 0.0415 -0.0007 0.5273 0.0513 -0.0736 0.0225
29 O :fyzz -0.0040 0.0426 -0.0062 0.5564 0.0202 -0.0727 0.1054
32 O :g500 0.0010 0.0002 0.0000 -0.0012 0.0034 -0.0028 -0.0124
Orbital 8 9 10 11
1 C :py -0.0924 -0.0000 -0.0080 1.0219
2 C :py 0.0978 -0.0000 0.1410 -2.5243
3 C :py -0.6772 0.0000 -0.3845 11.6630
4 C :py -0.1421 0.0000 0.5519 -1.3189
5 C :dyz 0.7563 -0.0000 0.6001 0.0487
6 C :dyz -4.5766 0.0000 -3.7142 -0.2300
7 C :dyz 0.6543 -0.0000 1.0333 0.0013
8 C :fxxy 0.0081 -0.0693 0.0074 -0.0945
9 C :fyyy 0.0081 0.0231 0.0074 -0.0945
10 C :fyzz -0.0050 0.0000 -0.0374 -0.1028
11 C :fxxy 0.0818 0.6425 -0.0859 -1.6981
12 C :fyyy 0.0818 -0.2142 -0.0859 -1.6981
13 C :fyzz 0.0819 -0.0000 0.5560 -1.6736
14 C :g500 0.3906 0.0027 0.3020 0.0219
15 C :g500 0.3906 -0.0009 0.3020 0.0219
16 C :g500 0.3816 -0.0000 0.3373 0.0121
17 O :py 0.5679 -0.0000 -0.3896 0.1078
18 O :py 2.7840 0.0000 -2.3966 0.5496
19 O :py -10.2432 -0.0000 8.6708 -1.9381
20 O :py 1.1137 0.0000 -1.4273 0.2422
21 O :dyz -0.0191 -0.0000 -0.0189 0.0003
22 O :dyz 0.0552 0.0000 0.0569 0.0246
23 O :dyz -0.6424 0.0000 0.0110 -0.1618
24 O :fxxy 0.0458 -0.0032 -0.0402 0.0082
25 O :fyyy 0.0458 0.0011 -0.0402 0.0082
26 O :fyzz 0.0387 0.0000 -0.0279 0.0020
27 O :fxxy 1.1800 0.0301 -0.9980 0.2134
28 O :fyyy 1.1800 -0.0100 -0.9980 0.2134
29 O :fyzz 1.1995 0.0000 -1.1630 0.2564
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4046 -0.1171 -1.1558 0.0813 -1.2598 2.3774 -0.1464
2 C :dxy 2.0927 0.6649 6.9658 -0.4826 5.5081 -10.9551 0.6317
3 C :dxy -1.2982 -0.4948 -1.1971 0.2944 -0.5184 0.9451 -0.2726
4 C :fxyz 0.0007 -0.0196 0.0021 -0.1109 0.0551 0.0525 -0.0155
5 C :fxyz -0.0132 0.1727 0.0245 1.1418 -0.3568 -0.2792 -0.2773
6 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681
7 C :g500 -0.1947 -0.0564 -0.5952 0.0411 -0.6192 1.1267 -0.0681
8 C :g500 -0.1951 -0.0643 -0.5977 0.0448 -0.5101 1.2254 -0.0882
9 O :dxy -0.0080 0.0775 -0.0107 -0.0160 -0.0153 0.0020 -0.0236
10 O :dxy 0.0108 -0.2352 0.0549 0.0411 0.3579 0.1188 -0.9006
11 O :dxy -0.0443 1.0328 -0.0797 -0.6784 -0.0487 0.0412 0.9072
12 O :fxyz 0.0019 -0.0014 0.0029 -0.0022 0.0636 0.0415 0.0359
13 O :fxyz 0.0002 0.0022 -0.0343 -0.0190 -0.7976 -0.5885 -0.4471
14 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393
15 O :g500 -0.0021 0.0142 -0.0035 0.0036 0.0011 0.0046 -0.0393
16 O :g500 -0.0024 0.0140 -0.0017 -0.0069 -0.0022 0.0060 -0.0451
Orbital 8 9 10
1 C :dxy -0.0000 0.2791 0.0417
2 C :dxy 0.0000 -1.3836 -0.1928
3 C :dxy -0.0000 0.0032 -0.0763
4 C :fxyz 0.0000 -0.2312 1.1677
5 C :fxyz -0.0000 -0.2493 -0.7176
6 C :g500 -0.2886 0.2441 0.0498
7 C :g500 0.2886 0.2441 0.0498
8 C :g500 0.0000 -0.5420 -0.1909
9 O :dxy -0.0000 0.0409 -0.0339
10 O :dxy 0.0000 -0.0142 0.0853
11 O :dxy 0.0000 0.2792 0.2808
12 O :fxyz 0.0000 0.0442 0.0031
13 O :fxyz 0.0000 -0.6530 -0.1883
14 O :g500 -0.0033 0.0252 -0.0210
15 O :g500 0.0033 0.0252 -0.0210
16 O :g500 0.0000 -0.0489 0.0236
Total CPU time used in SIRIUS : 2.46 seconds
Total wall time used in SIRIUS : 0.90 seconds
Date and time (Linux) : Wed Jan 22 14:07:36 2020
Host name : nazare073.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.1927788763038762
Iter. 1: Coupled cluster CC2 energy : -113.1908189733340180
Iter. 2: Coupled cluster CC2 energy : -113.2056785123291576
Iter. 3: Coupled cluster CC2 energy : -113.2142651556786035
Iter. 4: Coupled cluster CC2 energy : -113.2140419746135791
Iter. 5: Coupled cluster CC2 energy : -113.2138649848527621
Iter. 6: Coupled cluster CC2 energy : -113.2139211237280136
Iter. 7: Coupled cluster CC2 energy : -113.2139247137444187
Iter. 8: Coupled cluster CC2 energy : -113.2139200439543600
Iter. 9: Coupled cluster CC2 energy : -113.2139200147467761
Iter. 10: Coupled cluster CC2 energy : -113.2139200246142821
CC2 energy converged to within 0.10D-07 is -113.213920024614
Final 2-norm of the CC vector function: 5.18568893D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7069921778
Total MP2 energy: -113.1927788763
Total CC2 energy: -113.2139200246
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2792482525 7.5987314896
2 0.3638621963 9.9011940229
3 0.4841978001 13.1756923712
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.934671772082766
@@ 1 2 -112.850057828319407
@@ 1 3 -112.729722224549249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7031 %
Double Excitation Contribution : 5.2969 %
||T1||/||T2|| : 4.2283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.662602 |
| 3 3 | 1 1 | 307 | | 0.662602 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.091701 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.053116 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091701 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.053116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1956 %
Double Excitation Contribution : 8.8044 %
||T1||/||T2|| : 3.2184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 224 | | 0.213114 |
| 2 2 | 1 1 | 276 | | 0.610061 |
| 3 3 | 1 1 | 307 | | 0.610061 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.098735 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.163614 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.098735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9143
Printed all single excitations greater than 0.190993
Printed all double excitations greater than 0.059344
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3677 %
Double Excitation Contribution : 5.6323 %
||T1||/||T2|| : 4.0932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.807618 |
| 1 1 | 2 5 | 222 | | 0.470079 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.080327 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.080327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.194286
Printed all double excitations greater than 0.047465
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2169838590 5.9044311542
2 0.2445426661 6.6543444432
3 0.4417070701 12.0194607927
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.996936165628043
@@ 1 2 -112.969377358507117
@@ 1 3 -112.772212954515709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6239 %
Double Excitation Contribution (+/-): 0.7786 % / 0.5975 %
||T1||/||T2|| : 8.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.669787 |
| 3 3 | 1 1 | 307 | | 0.669787 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.062283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3998 %
Double Excitation Contribution (+/-): 0.3182 % / 1.2821 %
||T1||/||T2|| : 7.8416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.672372 |
| 3 3 | 1 1 | 307 | | -0.672372 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.072765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3163 %
Double Excitation Contribution (+/-): 0.5604 % / 1.1232 %
||T1||/||T2|| : 7.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.881842 |
| 1 1 | 2 5 | 222 | | 0.328270 |
| 1 1 | 4 5 | 224 | | -0.272978 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.031084 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039626 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.031084 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.025951
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2571333680 6.9969548693
2 0.4582102149 12.4685342056
3 0.4953150705 13.4782086891
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.956786656633966
@@ 2 2 -112.755709809751309
@@ 2 3 -112.718604954088420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8497 %
Double Excitation Contribution : 5.1503 %
||T1||/||T2|| : 4.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.929730 |
| 2 1 | 2 5 | 126 | | 0.218257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.064061 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.088388 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.106126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194782
Printed all double excitations greater than 0.045388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1044 %
Double Excitation Contribution : 9.8956 %
||T1||/||T2|| : 3.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.887473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.161136 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.128014 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | -0.072220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.189847
Printed all double excitations greater than 0.062914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4190 %
Double Excitation Contribution : 6.5810 %
||T1||/||T2|| : 3.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.930080 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 13 1 5 | 27 233 | 52459 | 0.051378 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.135748 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.066804 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.112895 |
| 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | 0.055023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193307
Printed all double excitations greater than 0.051307
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
2 4.80752005D-01 1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 4.80752005D-01-1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.19415653
2 0.48075201
3 0.48075201
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00123685
3 -0.00123685
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942394475 5.2855242355
2 0.3843443074 10.4585406176
3 0.4804985348 13.0750302423
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.019680577084216
@@ 2 2 -112.829575717214283
@@ 2 3 -112.733421489832551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9693 %
Double Excitation Contribution (+/-): 0.2983 % / 0.7324 %
||T1||/||T2|| : 9.7990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.945964 |
| 2 1 | 2 5 | 126 | | 0.264303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.027159 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035647 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.027049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4780 %
Double Excitation Contribution (+/-): 0.7013 % / 1.8207 %
||T1||/||T2|| : 6.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.934357 |
| 2 1 | 2 4 | 95 | | 0.267469 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.034680 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.035948 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.042546 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.041461 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.055507 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.038000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0734 %
Double Excitation Contribution (+/-): 0.5609 % / 1.3657 %
||T1||/||T2|| : 7.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.886448 |
| 1 2 | 2 1 | 157 | | 0.356269 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.056790 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.044387 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.050745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027760
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2571333680 6.9969548693
2 0.4582102149 12.4685342056
3 0.4953150705 13.4782086891
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.956786656633980
@@ 3 2 -112.755709809751323
@@ 3 3 -112.718604954088420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8497 %
Double Excitation Contribution : 5.1503 %
||T1||/||T2|| : 4.2914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.929730 |
| 3 1 | 2 5 | 126 | | 0.218257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.064061 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.106126 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.088388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194782
Printed all double excitations greater than 0.045388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1044 %
Double Excitation Contribution : 9.8956 %
||T1||/||T2|| : 3.0175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.887473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.128014 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.161136 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | -0.072220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.189847
Printed all double excitations greater than 0.062914
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4190 %
Double Excitation Contribution : 6.5810 %
||T1||/||T2|| : 3.7676
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.930080 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.112895 |
| 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | 0.055023 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.135748 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.066804 |
| 1 1 3 1 | 50 36 1 5 | 221 256 | 57851 | 0.051378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193307
Printed all double excitations greater than 0.051307
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
2 4.80752005D-01 1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
3 4.80752005D-01-1.23684685D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.19415653
2 0.48075201
3 0.48075201
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
2 0.00123685
3 -0.00123685
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942394475 5.2855242355
2 0.3843443074 10.4585406176
3 0.4804985348 13.0750302423
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.019680577084230
@@ 3 2 -112.829575717214297
@@ 3 3 -112.733421489832537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9693 %
Double Excitation Contribution (+/-): 0.2983 % / 0.7324 %
||T1||/||T2|| : 9.7990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.945964 |
| 3 1 | 2 5 | 126 | | 0.264303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027049 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.035647 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.027159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198967
Printed all double excitations greater than 0.020305
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4780 %
Double Excitation Contribution (+/-): 0.7013 % / 1.8207 %
||T1||/||T2|| : 6.2170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.934357 |
| 3 1 | 2 4 | 95 | | 0.267469 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038000 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.055507 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.042546 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.035948 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.041461 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.034680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0734 %
Double Excitation Contribution (+/-): 0.5609 % / 1.3657 %
||T1||/||T2|| : 7.1348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.886448 |
| 1 3 | 2 1 | 173 | | 0.356269 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.050745 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.056790 |
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.044387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.198064
Printed all double excitations greater than 0.027760
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2681379929 7.2964059472
2 0.2792482842 7.5987323508
3 0.5716615948 15.5557032943
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.945782031671712
@@ 4 2 -112.934671740433018
@@ 4 3 -112.642258429811747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0283 %
Double Excitation Contribution : 5.9717 %
||T1||/||T2|| : 3.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.659393 |
| 3 2 | 1 1 | 81 | | 0.659400 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.081713 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.081712 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.081712 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.081713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193936
Printed all double excitations greater than 0.048874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9989 %
Double Excitation Contribution : 7.0011 %
||T1||/||T2|| : 3.6446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.656615 |
| 3 2 | 1 1 | 81 | | 0.656612 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.087360 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.087359 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.094392 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.094393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192872
Printed all double excitations greater than 0.052919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9981 %
Double Excitation Contribution : 8.0019 %
||T1||/||T2|| : 3.3907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.648486 |
| 3 2 | 2 1 | 82 | | 0.648452 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.105451 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.098373 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.098375 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.105453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191831
Printed all double excitations greater than 0.056575
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2445409549 6.6542978778
2 0.2668572445 7.2615550104
3 0.5716162170 15.5544685016
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.969379069753742
@@ 4 2 -112.947062780074248
@@ 4 3 -112.642303807606666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3996 %
Double Excitation Contribution (+/-): 0.3182 % / 1.2821 %
||T1||/||T2|| : 7.8413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.672378 |
| 3 2 | 1 1 | 81 | | 0.672369 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034595 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034596 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.038170 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.038170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.198393
Printed all double excitations greater than 0.025301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0369 %
Double Excitation Contribution (+/-): 0.3547 % / 1.6084 %
||T1||/||T2|| : 7.0668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.673502 |
| 3 2 | 1 1 | 81 | | 0.673505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.038047 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.038046 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.045243 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.198027
Printed all double excitations greater than 0.028022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3537 %
Double Excitation Contribution (+/-): 0.7115 % / 1.9348 %
||T1||/||T2|| : 6.0654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.668551 |
| 3 2 | 2 1 | 82 | | 0.668147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.037955 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.052570 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.048915 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.037980 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.048946 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.052603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032535
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2139200246142821
Iter. 1: Coupled cluster CCSD energy : -113.1604937229552235
Iter. 2: Coupled cluster CCSD energy : -113.1778110652772540
Iter. 3: Coupled cluster CCSD energy : -113.1832625073849812
Iter. 4: Coupled cluster CCSD energy : -113.1834614005827575
Iter. 5: Coupled cluster CCSD energy : -113.1834012182217464
Iter. 6: Coupled cluster CCSD energy : -113.1832725733397211
Iter. 7: Coupled cluster CCSD energy : -113.1832163994194502
Iter. 8: Coupled cluster CCSD energy : -113.1832127651353517
Iter. 9: Coupled cluster CCSD energy : -113.1832086018912804
Iter. 10: Coupled cluster CCSD energy : -113.1832094700753544
Iter. 11: Coupled cluster CCSD energy : -113.1832087413830550
Iter. 12: Coupled cluster CCSD energy : -113.1832087038580710
Iter. 13: Coupled cluster CCSD energy : -113.1832086734753346
Iter. 14: Coupled cluster CCSD energy : -113.1832086794453005
CCSD energy converged to within 0.10D-07 is -113.183208679445
Final 2-norm of the CC vector function: 1.81441803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.2139200246
Total CCSD energy: -113.1832086794
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2518221088 6.8524281556
2 0.3885296839 10.5724305053
3 0.4955441840 13.4844431836
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.931386570628817
@@ 1 2 -112.794678995554122
@@ 1 3 -112.687664495454896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9797 %
Double Excitation Contribution : 7.0203 %
||T1||/||T2|| : 3.6393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.655653 |
| 3 3 | 1 1 | 307 | | 0.655653 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109357 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.062674 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109357 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.062674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.192852
Printed all double excitations greater than 0.052992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2887 %
Double Excitation Contribution : 7.7113 %
||T1||/||T2|| : 3.4595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.223664 |
| 1 1 | 4 5 | 224 | | 0.256642 |
| 2 2 | 1 1 | 276 | | 0.597387 |
| 3 3 | 1 1 | 307 | | 0.597387 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.099321 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.104722 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.099321 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.059026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.192134
Printed all double excitations greater than 0.055538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2723 %
Double Excitation Contribution : 6.7277 %
||T1||/||T2|| : 3.7234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.854426 |
| 1 1 | 2 5 | 222 | | 0.297834 |
| 2 2 | 1 1 | 276 | | 0.207764 |
| 3 3 | 1 1 | 307 | | 0.207764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.056682 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.071636 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.071636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.193155
Printed all double excitations greater than 0.051875
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936386477 5.2691756414
2 0.2229921320 6.0679245787
3 0.4471097445 12.1664750415
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.989570031711153
@@ 1 2 -112.960216547481608
@@ 1 3 -112.736098934950974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7179 %
Double Excitation Contribution (+/-): 0.6177 % / 0.6644 %
||T1||/||T2|| : 8.7749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.669652 |
| 3 3 | 1 1 | 307 | | 0.669652 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.198714
Printed all double excitations greater than 0.022646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.2082 % / 1.3897 %
||T1||/||T2|| : 7.8475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.672024 |
| 3 3 | 1 1 | 307 | | -0.672024 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.073606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1980 %
Double Excitation Contribution (+/-): 0.3361 % / 1.4659 %
||T1||/||T2|| : 7.3820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.835791 |
| 1 1 | 2 5 | 222 | | 0.401346 |
| 1 1 | 4 5 | 224 | | -0.315687 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.032979 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.032979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198190
Printed all double excitations greater than 0.026848
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2528062599 6.8792082689
2 0.4461524576 12.1404259402
3 0.4902794465 13.3411823901
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.930402419543412
@@ 2 2 -112.737056221838259
@@ 2 3 -112.692929232903836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7033 %
Double Excitation Contribution : 5.2967 %
||T1||/||T2|| : 4.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.928740 |
| 2 1 | 2 5 | 126 | | 0.226110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.063358 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070266 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.103482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0662 %
Double Excitation Contribution : 21.9338 %
||T1||/||T2|| : 1.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.826012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.316711 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.154371 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.169248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.176710
Printed all double excitations greater than 0.093667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0247 %
Double Excitation Contribution : 6.9753 %
||T1||/||T2|| : 3.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.895818 |
| 1 2 | 2 1 | 157 | | 0.290353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.054696 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.127952 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.070460 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.077796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052821
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858470927 5.0571566445
2 0.3817054215 10.3867328791
3 0.4704476515 12.8015317944
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.997361586717716
@@ 2 2 -112.801503257957052
@@ 2 3 -112.712761027992300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8654 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9313 %
||T1||/||T2|| : 9.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942406 |
| 2 1 | 2 5 | 126 | | 0.272654 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034785 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1925 %
Double Excitation Contribution (+/-): 0.3803 % / 2.4272 %
||T1||/||T2|| : 5.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.929183 |
| 2 1 | 2 4 | 95 | | 0.262852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.036242 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.078088 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.039283 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | (-) 42012 | 0.034564 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.058531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.2872 % / 1.5123 %
||T1||/||T2|| : 7.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.829758 |
| 1 2 | 2 1 | 157 | | 0.453286 |
| 1 2 | 4 1 | 159 | | -0.235217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.053524 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.036000 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2528062599 6.8792082689
2 0.4461524576 12.1404259402
3 0.4902794465 13.3411823901
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.930402419543398
@@ 3 2 -112.737056221838245
@@ 3 3 -112.692929232903808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7033 %
Double Excitation Contribution : 5.2967 %
||T1||/||T2|| : 4.2284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.928740 |
| 3 1 | 2 5 | 126 | | 0.226110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.063358 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.103482 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.194631
Printed all double excitations greater than 0.046029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0662 %
Double Excitation Contribution : 21.9338 %
||T1||/||T2|| : 1.8866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.826012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.154371 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.316711 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.169248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9138
Printed all single excitations greater than 0.176710
Printed all double excitations greater than 0.093667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0247 %
Double Excitation Contribution : 6.9753 %
||T1||/||T2|| : 3.6519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.895818 |
| 1 3 | 2 1 | 173 | | 0.290353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.054696 |
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.077796 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.127952 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.070460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192899
Printed all double excitations greater than 0.052821
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1858470927 5.0571566445
2 0.3817054215 10.3867328791
3 0.4704476515 12.8015317944
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.997361586717702
@@ 3 2 -112.801503257957052
@@ 3 3 -112.712761027992272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8654 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9313 %
||T1||/||T2|| : 9.3345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942406 |
| 3 1 | 2 5 | 126 | | 0.272654 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034785 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198862
Printed all double excitations greater than 0.021304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1925 %
Double Excitation Contribution (+/-): 0.3803 % / 2.4272 %
||T1||/||T2|| : 5.8838
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.929183 |
| 3 1 | 2 4 | 95 | | 0.262852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.039283 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.078088 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | (-) 42012 | 0.034564 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.036242 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.058531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8015 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2005 %
Double Excitation Contribution (+/-): 0.2872 % / 1.5123 %
||T1||/||T2|| : 7.3872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.829758 |
| 1 3 | 2 1 | 173 | | 0.453286 |
| 1 3 | 4 1 | 175 | | -0.235217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.036000 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.053524 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198192
Printed all double excitations greater than 0.026829
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2474696342 6.7339912971
2 0.2518218107 6.8524200433
3 0.5723118323 15.5733971575
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.935739045223173
@@ 4 2 -112.931386868750067
@@ 4 3 -112.610896847113068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1730 %
Double Excitation Contribution : 6.8270 %
||T1||/||T2|| : 3.6943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.655919 |
| 3 2 | 1 1 | 81 | | 0.655919 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090287 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.090287 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.090287 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.090287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.193052
Printed all double excitations greater than 0.052257
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6152 %
Double Excitation Contribution : 9.3848 %
||T1||/||T2|| : 3.1073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.647265 |
| 3 2 | 1 1 | 81 | | 0.647265 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102194 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102194 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113726 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.190384
Printed all double excitations greater than 0.061269
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5734 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2936 %
Double Excitation Contribution : 7.7064 %
||T1||/||T2|| : 3.4607
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.648998 |
| 3 2 | 2 1 | 82 | | 0.648969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.095728 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.072832 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.072835 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.095733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055521
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2229929687 6.0679473476
2 0.2413216288 6.5666955589
3 0.5708016306 15.5323024788
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.960215710739831
@@ 4 2 -112.941887050665329
@@ 4 3 -112.612407048812784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4021 %
Double Excitation Contribution (+/-): 0.2082 % / 1.3897 %
||T1||/||T2|| : 7.8475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.672026 |
| 3 2 | 1 1 | 81 | | 0.672026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.032070 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032071 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.041536 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.041536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.198396
Printed all double excitations greater than 0.025281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7127 %
Double Excitation Contribution (+/-): 0.2146 % / 2.0727 %
||T1||/||T2|| : 6.5360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.671898 |
| 3 2 | 1 1 | 81 | | 0.671898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.037837 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.037837 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.053571 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.053571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.197699
Printed all double excitations greater than 0.030248
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6963 %
Double Excitation Contribution (+/-): 0.3231 % / 1.9806 %
||T1||/||T2|| : 6.5121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.669260 |
| 3 2 | 2 1 | 82 | | 0.668924 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.047849 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.039027 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.039048 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.047873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030356
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1832086794453005
Iter. 1: Coupled cluster CC3 energy : -113.2181762355552763
Iter. 2: Coupled cluster CC3 energy : -113.2142311895682241
Iter. 3: Coupled cluster CC3 energy : -113.2154258319748834
Iter. 4: Coupled cluster CC3 energy : -113.2160605733454446
Iter. 5: Coupled cluster CC3 energy : -113.2160285870536711
Iter. 6: Coupled cluster CC3 energy : -113.2160516976251756
Iter. 7: Coupled cluster CC3 energy : -113.2160586502220099
Iter. 8: Coupled cluster CC3 energy : -113.2160578858641031
Iter. 9: Coupled cluster CC3 energy : -113.2160579375115788
Iter. 10: Coupled cluster CC3 energy : -113.2160578927979202
Iter. 11: Coupled cluster CC3 energy : -113.2160579022768303
CC3 energy converged to within 0.10D-07 is -113.216057902277
Final 2-norm of the CC vector function: 6.80047300D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.1832086794
Total CC3 energy: -113.2160579023
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.495544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2552101063 6.9446202572
2 0.3827820864 10.4160304210
3 0.4794685554 13.0470030769
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.960847795963048
@@ 1 2 -112.833275815902425
@@ 1 3 -112.736589346901113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2894 %
Double Excitation Contribution : 9.7106 %
||T1||/||T2|| : 3.0493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.646594 |
| 3 3 | 1 1 | 307 | | 0.646594 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136131 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.083033 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136131 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.083033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190041
Printed all double excitations greater than 0.062324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9101 %
Double Excitation Contribution : 14.0899 %
||T1||/||T2|| : 2.4693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.264516 |
| 1 1 | 4 5 | 224 | | 0.247285 |
| 2 2 | 1 1 | 276 | | 0.563659 |
| 3 3 | 1 1 | 307 | | 0.563659 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.140866 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.077276 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.165726 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140866 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.077276 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.090159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.185375
Printed all double excitations greater than 0.075073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0260 %
Double Excitation Contribution : 9.9740 %
||T1||/||T2|| : 3.0043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.722838 |
| 1 1 | 2 5 | 222 | | 0.533623 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.075701 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.075701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9048
Printed all single excitations greater than 0.189764
Printed all double excitations greater than 0.063163
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= 0.479469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255280 6.946529
2 0.382720 10.414328
3 0.479611 13.050888
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= 0.479611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255280 6.946522
2 0.382720 10.414337
3 0.479610 13.050859
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.736447656213159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3238 %
Double Excitation Contribution : 9.6762 %
||T1||/||T2|| : 3.0553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.646721 |
| 3 3 | 1 1 | 307 | | 0.646721 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.135767 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.082776 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.135767 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.082776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.190078
Printed all double excitations greater than 0.062213
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0307 %
Double Excitation Contribution : 13.9693 %
||T1||/||T2|| : 2.4816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.263563 |
| 1 1 | 4 5 | 224 | | 0.247193 |
| 2 2 | 1 1 | 276 | | 0.564499 |
| 3 3 | 1 1 | 307 | | 0.564499 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.140202 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.076802 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.164365 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.140202 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.076802 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.090029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.185505
Printed all double excitations greater than 0.074751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0684 %
Double Excitation Contribution : 9.9316 %
||T1||/||T2|| : 3.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.723296 |
| 1 1 | 2 5 | 222 | | 0.533565 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.075587 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.075587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9051
Printed all single excitations greater than 0.189809
Printed all double excitations greater than 0.063029
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= 0.382720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255697 6.957859
2 0.382460 10.407253
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= 0.382460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255697 6.957870
2 0.382459 10.407238
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 -112.833598924784766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5182 %
Double Excitation Contribution : 9.4818 %
||T1||/||T2|| : 3.0897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.647431 |
| 3 3 | 1 1 | 307 | | 0.647431 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.133701 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.081380 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.133701 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.081380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.190282
Printed all double excitations greater than 0.061585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6705 %
Double Excitation Contribution : 13.3295 %
||T1||/||T2|| : 2.5499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.258138 |
| 1 1 | 4 5 | 224 | | 0.246848 |
| 2 2 | 1 1 | 276 | | 0.568937 |
| 3 3 | 1 1 | 307 | | 0.568937 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.136627 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.074183 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.157228 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136627 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.074183 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.089178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.186194
Printed all double excitations greater than 0.073019
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255697
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256204 6.971673
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.256204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.256204 6.971653
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.959854370750563
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7358 %
Double Excitation Contribution : 9.2642 %
||T1||/||T2|| : 3.1296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.648224 |
| 3 3 | 1 1 | 307 | | 0.648224 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.131385 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.079790 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.131385 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.079790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.190511
Printed all double excitations greater than 0.060874
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.447110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2039138913 5.5487792412
2 0.2305579737 6.2738016052
3 0.4331965547 11.7878778873
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.012144011004111
@@ 1 2 -112.985499928570960
@@ 1 3 -112.782861347617512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1148 %
Double Excitation Contribution (+/-): 1.0914 % / 0.7938 %
||T1||/||T2|| : 7.2142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.668321 |
| 3 3 | 1 1 | 307 | | 0.668321 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5935 %
Double Excitation Contribution (+/-): 0.2427 % / 2.1639 %
||T1||/||T2|| : 6.3682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.669824 |
| 3 3 | 1 1 | 307 | | -0.669824 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.101119 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.031703 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.031703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197579
Printed all double excitations greater than 0.031026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5202 %
Double Excitation Contribution (+/-): 0.4323 % / 2.0474 %
||T1||/||T2|| : 6.2711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.841155 |
| 1 1 | 2 5 | 222 | | 0.392566 |
| 1 1 | 4 5 | 224 | | -0.297969 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039469 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197505
Printed all double excitations greater than 0.031494
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= 0.433197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203891 5.548156
2 0.230567 6.274038
3 0.433339 11.791762
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= 0.433339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203892 5.548178
2 0.230567 6.274055
3 0.433338 11.791737
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.782719544019869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1226 %
Double Excitation Contribution (+/-): 1.0843 % / 0.7931 %
||T1||/||T2|| : 7.2294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.668345 |
| 3 3 | 1 1 | 307 | | 0.668345 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.077453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6032 %
Double Excitation Contribution (+/-): 0.2424 % / 2.1544 %
||T1||/||T2|| : 6.3814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.669853 |
| 3 3 | 1 1 | 307 | | -0.669853 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.100785 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | -0.031592 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | -0.031592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197589
Printed all double excitations greater than 0.030963
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5250 %
Double Excitation Contribution (+/-): 0.4313 % / 2.0437 %
||T1||/||T2|| : 6.2773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.841180 |
| 1 1 | 2 5 | 222 | | 0.392555 |
| 1 1 | 4 5 | 224 | | -0.298044 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.039400 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.039400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031464
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= 0.230567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203656 5.541773
2 0.230754 6.279124
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= 0.230754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203657 5.541795
2 0.230754 6.279141
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.985303716813448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2184 %
Double Excitation Contribution (+/-): 0.9958 % / 0.7858 %
||T1||/||T2|| : 7.4250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.668668 |
| 3 3 | 1 1 | 307 | | 0.668668 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.073065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.198210
Printed all double excitations greater than 0.026695
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7267 %
Double Excitation Contribution (+/-): 0.2401 % / 2.0332 %
||T1||/||T2|| : 6.5566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.670290 |
| 3 3 | 1 1 | 307 | | -0.670290 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.096373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.197714
Printed all double excitations greater than 0.030155
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.203657
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203633 5.541129
Converged root to diff. 0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -113.012425140785396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2289 %
Double Excitation Contribution (+/-): 0.9862 % / 0.7849 %
||T1||/||T2|| : 7.4472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.668703 |
| 3 3 | 1 1 | 307 | | 0.668703 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.072577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026617
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.490279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2498002489 6.7974105475
2 0.4138921925 11.2625794723
3 0.4916415352 13.3782467072
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.966257653415639
@@ 2 2 -112.802165709751137
@@ 2 3 -112.724416367101355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5843 %
Double Excitation Contribution : 7.4157 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.923950 |
| 2 1 | 2 5 | 126 | | 0.208577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070676 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096290 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192441
Printed all double excitations greater than 0.054464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7128 %
Double Excitation Contribution : 45.2872 %
||T1||/||T2|| : 1.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.697367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.467781 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.237897 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.277531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.147936
Printed all double excitations greater than 0.134592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8060 %
Double Excitation Contribution : 10.1940 %
||T1||/||T2|| : 2.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.865395 |
| 1 2 | 2 1 | 157 | | 0.332968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.159106 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076750 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.099279 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.071849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189532
Printed all double excitations greater than 0.063856
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= 0.491642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249792 6.797194
2 0.413860 11.261698
3 0.491641 13.378239
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.724416632420784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5843 %
Double Excitation Contribution : 7.4157 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.923951 |
| 2 1 | 2 5 | 126 | | 0.208576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070675 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096290 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.134203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192441
Printed all double excitations greater than 0.054464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7125 %
Double Excitation Contribution : 45.2875 %
||T1||/||T2|| : 1.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.697371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.467781 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.237898 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.277532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.147936
Printed all double excitations greater than 0.134592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8066 %
Double Excitation Contribution : 10.1934 %
||T1||/||T2|| : 2.9682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.865396 |
| 1 2 | 2 1 | 157 | | 0.332971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.159106 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076751 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.099279 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.071835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189533
Printed all double excitations greater than 0.063854
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= 0.413860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250268 6.810135
2 0.415524 11.306991
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= 0.415524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250256 6.809805
2 0.415487 11.305988
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.800570483489750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6867 %
Double Excitation Contribution : 7.3133 %
||T1||/||T2|| : 3.5600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.924226 |
| 2 1 | 2 5 | 126 | | 0.209203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070515 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094849 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.054086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4936 %
Double Excitation Contribution : 44.5064 %
||T1||/||T2|| : 1.1166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.702210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.463575 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.233962 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.275828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.148988
Printed all double excitations greater than 0.133426
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251188 6.835174
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251184 6.835055
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.964874236471289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8788 %
Double Excitation Contribution : 7.1212 %
||T1||/||T2|| : 3.6114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.924749 |
| 2 1 | 2 5 | 126 | | 0.210364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070169 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.092193 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.129964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053371
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.470448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832257305 4.9858257506
2 0.3709231023 10.0933310494
3 0.4362351656 11.8705626960
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.032832171747771
@@ 2 2 -112.845134799962821
@@ 2 3 -112.779822736714195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3245 %
Double Excitation Contribution (+/-): 0.2999 % / 1.3756 %
||T1||/||T2|| : 7.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942214 |
| 2 1 | 2 5 | 126 | | 0.258551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029766 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.046352 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6889 %
Double Excitation Contribution (+/-): 1.2715 % / 7.0396 %
||T1||/||T2|| : 3.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.897300 |
| 2 1 | 2 4 | 95 | | 0.250635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.087081 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.147475 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.068154 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.138283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191509
Printed all double excitations greater than 0.057658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0477 %
Double Excitation Contribution (+/-): 11.7908 % / 62.1614 %
||T1||/||T2|| : 0.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.142375 |
| 1 2 | 4 1 | 159 | | 0.102777 |
| 2 1 | 1 4 | 94 | | 0.409312 |
| 2 1 | 2 4 | 95 | | 0.104741 |
| 2 1 | 1 5 | 125 | | 0.120648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.438840 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.295921 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.534878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8889
Printed all single excitations greater than 0.102074
Printed all double excitations greater than 0.171991
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= 0.436235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183477 4.992675
2 0.371306 10.103759
3 0.437306 11.899696
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= 0.437306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183472 4.992529
2 0.371310 10.103866
3 0.437276 11.898890
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.778781717531857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3338 %
Double Excitation Contribution (+/-): 0.2981 % / 1.3681 %
||T1||/||T2|| : 7.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942259 |
| 2 1 | 2 5 | 126 | | 0.258760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029582 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.046146 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8637 %
Double Excitation Contribution (+/-): 1.2325 % / 6.9037 %
||T1||/||T2|| : 3.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.898516 |
| 2 1 | 2 4 | 95 | | 0.250914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.085489 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.145784 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.067291 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.136741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8383 %
Double Excitation Contribution (+/-): 11.8355 % / 62.3262 %
||T1||/||T2|| : 0.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.145589 |
| 1 2 | 4 1 | 159 | | 0.104447 |
| 2 1 | 1 4 | 94 | | 0.404965 |
| 2 1 | 2 4 | 95 | | 0.103480 |
| 2 1 | 1 5 | 125 | | 0.121137 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.438458 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.296479 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.535971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8882
Printed all single excitations greater than 0.101663
Printed all double excitations greater than 0.172234
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= 0.371310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183929 5.004952
2 0.371993 10.122450
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= 0.371993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183926 5.004868
2 0.371997 10.122547
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.844061123056790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3509 %
Double Excitation Contribution (+/-): 0.2952 % / 1.3540 %
||T1||/||T2|| : 7.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942331 |
| 2 1 | 2 5 | 126 | | 0.259206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.029242 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.045755 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1733 %
Double Excitation Contribution (+/-): 1.1659 % / 6.6608 %
||T1||/||T2|| : 3.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.900661 |
| 2 1 | 2 4 | 95 | | 0.251433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.082689 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.142776 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.065787 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.133833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055953
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185100 5.036814
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185095 5.036697
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -113.030962680664160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3944 %
Double Excitation Contribution (+/-): 0.2877 % / 1.3179 %
||T1||/||T2|| : 7.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.942502 |
| 2 1 | 2 5 | 126 | | 0.260280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.028413 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.044787 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025343
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.490279
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2498002489 6.7974105475
2 0.4138921925 11.2625794723
3 0.4916415352 13.3782467072
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.966257653415610
@@ 3 2 -112.802165709751108
@@ 3 3 -112.724416367101355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5843 %
Double Excitation Contribution : 7.4157 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.923950 |
| 3 1 | 2 5 | 126 | | 0.208577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070676 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134203 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192441
Printed all double excitations greater than 0.054464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7128 %
Double Excitation Contribution : 45.2872 %
||T1||/||T2|| : 1.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.697367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.237897 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.467781 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.277531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.147936
Printed all double excitations greater than 0.134592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8060 %
Double Excitation Contribution : 10.1940 %
||T1||/||T2|| : 2.9681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.865395 |
| 1 3 | 2 1 | 173 | | 0.332968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.099279 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.159106 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076750 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.071849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189532
Printed all double excitations greater than 0.063856
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= 0.491642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249792 6.797194
2 0.413860 11.261698
3 0.491641 13.378239
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.724416632420784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5843 %
Double Excitation Contribution : 7.4157 %
||T1||/||T2|| : 3.5334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.923951 |
| 3 1 | 2 5 | 126 | | 0.208576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070675 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.134203 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192441
Printed all double excitations greater than 0.054464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.7125 %
Double Excitation Contribution : 45.2875 %
||T1||/||T2|| : 1.0991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.697371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.237898 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.467781 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.277532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.147936
Printed all double excitations greater than 0.134592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8066 %
Double Excitation Contribution : 10.1934 %
||T1||/||T2|| : 2.9682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.865396 |
| 1 3 | 2 1 | 173 | | 0.332971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.099279 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.159106 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076751 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.071835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.189533
Printed all double excitations greater than 0.063854
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= 0.413860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250268 6.810135
2 0.415524 11.306991
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= 0.415524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250256 6.809805
2 0.415487 11.305988
Converged root to diff. 0.000037 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.800570483489722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6867 %
Double Excitation Contribution : 7.3133 %
||T1||/||T2|| : 3.5600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.924226 |
| 3 1 | 2 5 | 126 | | 0.209203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070515 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132735 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.094849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.054086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.4936 %
Double Excitation Contribution : 44.5064 %
||T1||/||T2|| : 1.1166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.702210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.233962 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.463575 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.275828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.148988
Printed all double excitations greater than 0.133426
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251188 6.835174
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251188
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251184 6.835055
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.964874236471260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8788 %
Double Excitation Contribution : 7.1212 %
||T1||/||T2|| : 3.6114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.924749 |
| 3 1 | 2 5 | 126 | | 0.210364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | -0.070169 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.129964 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.092193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053371
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.470448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1832257305 4.9858257506
2 0.3709231023 10.0933310494
3 0.4362351656 11.8705626960
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.032832171747756
@@ 3 2 -112.845134799962793
@@ 3 3 -112.779822736714181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3245 %
Double Excitation Contribution (+/-): 0.2999 % / 1.3756 %
||T1||/||T2|| : 7.6606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942214 |
| 3 1 | 2 5 | 126 | | 0.258551 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.046352 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038379 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6889 %
Double Excitation Contribution (+/-): 1.2715 % / 7.0396 %
||T1||/||T2|| : 3.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.897300 |
| 3 1 | 2 4 | 95 | | 0.250635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.068154 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.147475 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.087081 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.138283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.191509
Printed all double excitations greater than 0.057658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.0477 %
Double Excitation Contribution (+/-): 11.7908 % / 62.1614 %
||T1||/||T2|| : 0.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.142375 |
| 1 3 | 4 1 | 175 | | 0.102777 |
| 3 1 | 1 4 | 94 | | 0.409312 |
| 3 1 | 2 4 | 95 | | 0.104741 |
| 3 1 | 1 5 | 125 | | 0.120648 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.438840 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.295921 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.534878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8889
Printed all single excitations greater than 0.102074
Printed all double excitations greater than 0.171991
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= 0.436235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183477 4.992675
2 0.371306 10.103759
3 0.437306 11.899696
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= 0.437306
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183472 4.992529
2 0.371310 10.103866
3 0.437276 11.898890
Converged root to diff. 0.000030 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.778781717531842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3338 %
Double Excitation Contribution (+/-): 0.2981 % / 1.3681 %
||T1||/||T2|| : 7.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942259 |
| 3 1 | 2 5 | 126 | | 0.258760 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.046146 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038183 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025816
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8637 %
Double Excitation Contribution (+/-): 1.2325 % / 6.9037 %
||T1||/||T2|| : 3.3602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.898516 |
| 3 1 | 2 4 | 95 | | 0.250914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.067291 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.145784 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.085489 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.136741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.191691
Printed all double excitations greater than 0.057048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.8383 %
Double Excitation Contribution (+/-): 11.8355 % / 62.3262 %
||T1||/||T2|| : 0.5903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.145589 |
| 1 3 | 4 1 | 175 | | 0.104447 |
| 3 1 | 1 4 | 94 | | 0.404965 |
| 3 1 | 2 4 | 95 | | 0.103480 |
| 3 1 | 1 5 | 125 | | 0.121137 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.438458 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.296479 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.535971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8882
Printed all single excitations greater than 0.101663
Printed all double excitations greater than 0.172234
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= 0.371310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183929 5.004952
2 0.371993 10.122450
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= 0.371993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183926 5.004868
2 0.371997 10.122547
Converged root to diff. -0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.844061123056761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3509 %
Double Excitation Contribution (+/-): 0.2952 % / 1.3540 %
||T1||/||T2|| : 7.7226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942331 |
| 3 1 | 2 5 | 126 | | 0.259206 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.045755 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037806 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.029242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198344
Printed all double excitations greater than 0.025684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1733 %
Double Excitation Contribution (+/-): 1.1659 % / 6.6608 %
||T1||/||T2|| : 3.4317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.900661 |
| 3 1 | 2 4 | 95 | | 0.251433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.065787 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.142776 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.082689 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.133833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.192014
Printed all double excitations greater than 0.055953
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.183926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185100 5.036814
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185095 5.036697
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -113.030962680664146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3944 %
Double Excitation Contribution (+/-): 0.2877 % / 1.3179 %
||T1||/||T2|| : 7.8282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.942502 |
| 3 1 | 2 5 | 126 | | 0.260280 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.044787 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036820 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.028413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025343
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.572312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2509622691 6.8290307271
2 0.2548542783 6.9349376831
3 0.5169382916 14.0666064647
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.965095633159848
@@ 4 2 -112.961203624023824
@@ 4 3 -112.699119610707754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3370 %
Double Excitation Contribution : 10.6630 %
||T1||/||T2|| : 2.8945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.642583 |
| 3 2 | 1 1 | 81 | | 0.642583 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.121782 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.121782 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.121782 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.121782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.189036
Printed all double excitations greater than 0.065309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5132 %
Double Excitation Contribution : 13.4868 %
||T1||/||T2|| : 2.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.632920 |
| 3 2 | 1 1 | 81 | | 0.632920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.128649 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.128649 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.141853 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.141853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.186025
Printed all double excitations greater than 0.073449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1918 %
Double Excitation Contribution : 97.8082 %
||T1||/||T2|| : 0.1497
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.045880 |
| 3 2 | 1 1 | 81 | | 0.045880 |
| 4 1 | 1 5 | 65 | | -0.121618 |
| 4 1 | 3 5 | 67 | | 0.039341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.885688 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.224159 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.224159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.029610
Printed all double excitations greater than 0.197796
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= 0.516938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251143 6.833952
2 0.255114 6.942001
3 0.519170 14.127325
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= 0.519170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251131 6.833624
2 0.255100 6.941618
3 0.519082 14.124940
Converged root to diff. 0.000088 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.696975904307948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5182 %
Double Excitation Contribution : 10.4818 %
||T1||/||T2|| : 2.9224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.643245 |
| 3 2 | 1 1 | 81 | | 0.643245 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.120336 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.120336 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.120336 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.120336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.189228
Printed all double excitations greater than 0.064751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7020 %
Double Excitation Contribution : 13.2980 %
||T1||/||T2|| : 2.5534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.633618 |
| 3 2 | 1 1 | 81 | | 0.633618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127406 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127406 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.140545 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.140545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.186228
Printed all double excitations greater than 0.072933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2257 %
Double Excitation Contribution : 97.7743 %
||T1||/||T2|| : 0.1509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.045579 |
| 3 2 | 1 1 | 81 | | 0.045579 |
| 4 1 | 1 5 | 65 | | -0.123141 |
| 4 1 | 3 5 | 67 | | 0.039583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.885564 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.224414 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.224414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.029837
Printed all double excitations greater than 0.197762
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= 0.255100
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251951 6.855929
2 0.256206 6.971711
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= 0.256206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251947 6.855823
2 0.256201 6.971585
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.959856877956966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2131 %
Double Excitation Contribution : 9.7869 %
||T1||/||T2|| : 3.0361
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 | 112 | | -0.645784 |
| 3 2 | 1 1 | 81 | | 0.645784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114725 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.114725 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.114725 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.189961
Printed all double excitations greater than 0.062568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9716 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4379 %
Double Excitation Contribution : 12.5621 %
||T1||/||T2|| : 2.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.636337 |
| 3 2 | 1 1 | 81 | | 0.636337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.122527 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.122527 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135402 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.135402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.187016
Printed all double excitations greater than 0.070886
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.251947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.251963 6.856268
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.964094689249833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2185 %
Double Excitation Contribution : 9.7815 %
||T1||/||T2|| : 3.0370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.645806 |
| 3 2 | 1 1 | 81 | | 0.645806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.114685 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.114685 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.114685 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.189967
Printed all double excitations greater than 0.062551
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.570802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2304925040 6.2720200829
2 0.2453661547 6.6767527083
3 0.4715103786 12.8304500707
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.985565398313881
@@ 4 2 -112.970691747554085
@@ 4 3 -112.744547523688794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4921 %
Double Excitation Contribution (+/-): 0.2442 % / 2.2637 %
||T1||/||T2|| : 6.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.669455 |
| 3 2 | 1 1 | 81 | | 0.669455 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.045784 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.045784 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.058874 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.058874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5598 %
Double Excitation Contribution (+/-): 0.2653 % / 3.1748 %
||T1||/||T2|| : 5.2980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.668436 |
| 3 2 | 1 1 | 81 | | 0.668436 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050324 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.050324 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.070446 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.196530
Printed all double excitations greater than 0.037095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7562 %
Double Excitation Contribution (+/-): 7.8529 % / 90.3909 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.089370 |
| 3 2 | 1 1 | 81 | | 0.089370 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.244258 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.833197 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.235955 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.235955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.026504
Printed all double excitations greater than 0.198236
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= 0.471510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230543 6.273407
2 0.245693 6.685657
3 0.475759 12.946066
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= 0.475759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230535 6.273172
2 0.245676 6.685193
3 0.475585 12.941330
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= 0.475585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230534 6.273150
2 0.245676 6.685175
3 0.475592 12.941524
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.740465616259826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5728 %
Double Excitation Contribution (+/-): 0.2431 % / 2.1841 %
||T1||/||T2|| : 6.3403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.669745 |
| 3 2 | 1 1 | 81 | | 0.669745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.044425 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.044425 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.057410 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.057410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.197558
Printed all double excitations greater than 0.031159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6585 %
Double Excitation Contribution (+/-): 0.2633 % / 3.0782 %
||T1||/||T2|| : 5.3783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.668792 |
| 3 2 | 1 1 | 81 | | 0.668792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.049036 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.049036 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.069018 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.069018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196630
Printed all double excitations greater than 0.036560
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7122 %
Double Excitation Contribution (+/-): 7.8368 % / 90.4510 %
||T1||/||T2|| : 0.1320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.088338 |
| 3 2 | 1 1 | 81 | | 0.088338 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243991 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.833724 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.236335 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.236335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.026170
Printed all double excitations greater than 0.198280
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= 0.245676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230738 6.278711
2 0.246391 6.704635
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= 0.246391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230741 6.278779
2 0.246393 6.704692
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.969664989847587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7188 %
Double Excitation Contribution (+/-): 0.2402 % / 2.0410 %
||T1||/||T2|| : 6.5449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.670262 |
| 3 2 | 1 1 | 81 | | 0.670262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041955 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041955 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054705 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197706
Printed all double excitations greater than 0.030208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8402 %
Double Excitation Contribution (+/-): 0.2589 % / 2.9009 %
||T1||/||T2|| : 5.5360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.669444 |
| 3 2 | 1 1 | 81 | | 0.669444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046673 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.046673 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.066328 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.066328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.196815
Printed all double excitations greater than 0.035552
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230750 6.279029
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.985307823728874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7263 %
Double Excitation Contribution (+/-): 0.2401 % / 2.0337 %
||T1||/||T2|| : 6.5560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.670290 |
| 3 2 | 1 1 | 81 | | 0.670290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.041823 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.041823 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054570 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.197713
Printed all double excitations greater than 0.030158
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7069921778
Total MP2 energy: -113.1927788763
Total CC2 energy: -113.2139200246
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2792483 | 7.59873 | 61287.907 | 94.70 |
| ^1A1 | 2 | 0.3638622 | 9.90119 | 79858.521 | 91.20 |
| ^1A1 | 3 | 0.4841978 | 13.17569 | 106269.133 | 94.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2169839 | 5.90443 | 47622.452 | 98.62 |
| ^3A1 | 2 | 0.2445427 | 6.65434 | 53670.911 | 98.40 |
| ^3A1 | 3 | 0.4417071 | 12.01946 | 96943.495 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2571334 | 6.99695 | 56434.251 | 94.85 |
| ^1B1 | 2 | 0.4582102 | 12.46853 | 100565.517 | 90.10 |
| ^1B1 | 3 | 0.4953151 | 13.47821 | 108709.092 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1942394 | 5.28552 | 42630.631 | 98.97 |
| ^3B1 | 2 | 0.3843443 | 10.45854 | 84353.824 | 97.48 |
| ^3B1 | 3 | 0.4804985 | 13.07503 | 105457.238 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2571334 | 6.99695 | 56434.251 | 94.85 |
| ^1B2 | 2 | 0.4582102 | 12.46853 | 100565.517 | 90.10 |
| ^1B2 | 3 | 0.4953151 | 13.47821 | 108709.092 | 93.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1942394 | 5.28552 | 42630.631 | 98.97 |
| ^3B2 | 2 | 0.3843443 | 10.45854 | 84353.824 | 97.48 |
| ^3B2 | 3 | 0.4804985 | 13.07503 | 105457.238 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2681380 | 7.29641 | 58849.487 | 94.03 |
| ^1A2 | 2 | 0.2792483 | 7.59873 | 61287.914 | 93.00 |
| ^1A2 | 3 | 0.5716616 | 15.55570 | 125465.217 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2445410 | 6.65430 | 53670.535 | 98.40 |
| ^3A2 | 2 | 0.2668572 | 7.26156 | 58568.395 | 98.04 |
| ^3A2 | 3 | 0.5716162 | 15.55447 | 125455.257 | 97.35 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9346717721
2 ^1A1 -112.8500578283
3 ^1A1 -112.7297222245
1 ^3A1 -112.9969361656
2 ^3A1 -112.9693773585
3 ^3A1 -112.7722129545
1 ^1B1 -112.9567866566
2 ^1B1 -112.7557098098
3 ^1B1 -112.7186049541
1 ^3B1 -113.0196805771
2 ^3B1 -112.8295757172
3 ^3B1 -112.7334214898
1 ^1B2 -112.9567866566
2 ^1B2 -112.7557098098
3 ^1B2 -112.7186049541
1 ^3B2 -113.0196805771
2 ^3B2 -112.8295757172
3 ^3B2 -112.7334214898
1 ^1A2 -112.9457820317
2 ^1A2 -112.9346717404
3 ^1A2 -112.6422584298
1 ^3A2 -112.9693790698
2 ^3A2 -112.9470627801
3 ^3A2 -112.6423038076
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.2139200246
Total CCSD energy: -113.1832086794
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2518221 | 6.85243 | 55268.564 | 92.98 |
| ^1A1 | 2 | 0.3885297 | 10.57243 | 85272.408 | 92.29 |
| ^1A1 | 3 | 0.4955442 | 13.48444 | 108759.376 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1936386 | 5.26918 | 42498.770 | 98.72 |
| ^3A1 | 2 | 0.2229921 | 6.06792 | 48941.116 | 98.40 |
| ^3A1 | 3 | 0.4471097 | 12.16648 | 98129.245 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2528063 | 6.87921 | 55484.560 | 94.70 |
| ^1B1 | 2 | 0.4461525 | 12.14043 | 97919.145 | 78.07 |
| ^1B1 | 3 | 0.4902794 | 13.34118 | 107603.900 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1858471 | 5.05716 | 40788.722 | 98.87 |
| ^3B1 | 2 | 0.3817054 | 10.38673 | 83774.656 | 97.19 |
| ^3B1 | 3 | 0.4704477 | 12.80153 | 103251.324 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2528063 | 6.87921 | 55484.560 | 94.70 |
| ^1B2 | 2 | 0.4461525 | 12.14043 | 97919.145 | 78.07 |
| ^1B2 | 3 | 0.4902794 | 13.34118 | 107603.900 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1858471 | 5.05716 | 40788.722 | 98.87 |
| ^3B2 | 2 | 0.3817054 | 10.38673 | 83774.656 | 97.19 |
| ^3B2 | 3 | 0.4704477 | 12.80153 | 103251.324 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2474696 | 6.73399 | 54313.306 | 93.17 |
| ^1A2 | 2 | 0.2518218 | 6.85242 | 55268.499 | 90.62 |
| ^1A2 | 3 | 0.5723118 | 15.57340 | 125607.927 | 92.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2229930 | 6.06795 | 48941.299 | 98.40 |
| ^3A2 | 2 | 0.2413216 | 6.56670 | 52963.975 | 97.71 |
| ^3A2 | 3 | 0.5708016 | 15.53230 | 125276.476 | 97.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9313865706
2 ^1A1 -112.7946789956
3 ^1A1 -112.6876644955
1 ^3A1 -112.9895700317
2 ^3A1 -112.9602165475
3 ^3A1 -112.7360989350
1 ^1B1 -112.9304024195
2 ^1B1 -112.7370562218
3 ^1B1 -112.6929292329
1 ^3B1 -112.9973615867
2 ^3B1 -112.8015032580
3 ^3B1 -112.7127610280
1 ^1B2 -112.9304024195
2 ^1B2 -112.7370562218
3 ^1B2 -112.6929292329
1 ^3B2 -112.9973615867
2 ^3B2 -112.8015032580
3 ^3B2 -112.7127610280
1 ^1A2 -112.9357390452
2 ^1A2 -112.9313868688
3 ^1A2 -112.6108968471
1 ^3A2 -112.9602157107
2 ^3A2 -112.9418870507
3 ^3A2 -112.6124070488
Total SCF energy: -112.7069921778
Total RSTAR energy: -113.1832086794
Total CC3 energy: -113.2160579023
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2562035 | 6.97165 | 56230.175 | 90.74 |
| ^1A1 | 2 | 0.3824590 | 10.40724 | 83940.042 | 86.67 |
| ^1A1 | 3 | 0.4796102 | 13.05086 | 105262.281 | 90.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2036328 | 5.54113 | 44692.225 | 98.23 |
| ^3A1 | 2 | 0.2307542 | 6.27914 | 50644.689 | 97.73 |
| ^3A1 | 3 | 0.4333384 | 11.79174 | 95106.776 | 97.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2511837 | 6.83506 | 55128.442 | 92.88 |
| ^1B1 | 2 | 0.4154874 | 11.30599 | 91188.947 | 55.49 |
| ^1B1 | 3 | 0.4916413 | 13.37824 | 107902.785 | 89.81 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1850952 | 5.03670 | 40623.705 | 98.39 |
| ^3B1 | 2 | 0.3719968 | 10.12255 | 81643.855 | 92.17 |
| ^3B1 | 3 | 0.4372762 | 11.89889 | 95971.029 | 25.84 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2511837 | 6.83506 | 55128.442 | 92.88 |
| ^1B2 | 2 | 0.4154874 | 11.30599 | 91188.947 | 55.49 |
| ^1B2 | 3 | 0.4916413 | 13.37824 | 107902.785 | 89.81 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1850952 | 5.03670 | 40623.705 | 98.39 |
| ^3B2 | 2 | 0.3719968 | 10.12255 | 81643.855 | 92.17 |
| ^3B2 | 3 | 0.4372762 | 11.89889 | 95971.029 | 25.84 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2519632 | 6.85627 | 55299.533 | 90.22 |
| ^1A2 | 2 | 0.2562010 | 6.97158 | 56229.625 | 87.44 |
| ^1A2 | 3 | 0.5190820 | 14.12494 | 113925.329 | 2.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2307501 | 6.27903 | 50643.788 | 97.73 |
| ^3A2 | 2 | 0.2463929 | 6.70469 | 54076.993 | 96.84 |
| ^3A2 | 3 | 0.4755923 | 12.94152 | 104380.441 | 1.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9598543708
2 ^1A1 -112.8335989248
3 ^1A1 -112.7364476562
1 ^3A1 -113.0124251408
2 ^3A1 -112.9853037168
3 ^3A1 -112.7827195440
1 ^1B1 -112.9648742365
2 ^1B1 -112.8005704835
3 ^1B1 -112.7244166324
1 ^3B1 -113.0309626807
2 ^3B1 -112.8440611231
3 ^3B1 -112.7787817175
1 ^1B2 -112.9648742365
2 ^1B2 -112.8005704835
3 ^1B2 -112.7244166324
1 ^3B2 -113.0309626807
2 ^3B2 -112.8440611231
3 ^3B2 -112.7787817175
1 ^1A2 -112.9640946892
2 ^1A2 -112.9598568780
3 ^1A2 -112.6969759043
1 ^3A2 -112.9853078237
2 ^3A2 -112.9696649898
3 ^3A2 -112.7404656163
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 134609.263 33921.641
Date and time (Linux) : Wed Jan 22 23:32:58 2020
Host name : nazare073.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 hours 23 minutes 37 seconds
Total wall time used in DALTON: 9 hours 25 minutes 24 seconds
Date and time (Linux) : Wed Jan 22 23:32:58 2020
Host name : nazare073.cluster
Reference in New Issue Copy Permalink