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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:17:11 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.81443362 Isotope 1
6 : 0.00000000 0.00000000 -1.08556638 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 -1.0855663788
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8144336212
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 : 1.005437 0.000000
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.005437
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.930962 0.000000 1.000000 0.000000
IC 6.930962 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 72916.15 MHz ( 2.432221 cm-1)
@ Nuclear repulsion energy : 25.263157894737 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 0.00207070 0.00526319 0.01755610
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 4.32 seconds
Total CPU time used in HERMIT: 4.64 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.688874 -11.358512 -1.630637 -0.790807 -0.431393
-0.104678
Huckel EWMO eigenvalues for symmetry : 2
-0.743665 -0.279435
Huckel EWMO eigenvalues for symmetry : 3
-0.743665 -0.279435
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:17:13 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -112.365327569 3.22D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.003289
@ MULPOP C 0.12; O -0.12;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.737431071 7.50D-01 -3.72D-01 5 1 1 0
Virial theorem: -V/T = 1.986241
@ MULPOP C 0.12; O -0.12;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.756931596 1.62D-01 -1.95D-02 5 1 1 0
Virial theorem: -V/T = 1.994326
@ MULPOP C 0.03; O -0.03;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.758599304 8.37D-02 -1.67D-03 5 1 1 0
Virial theorem: -V/T = 1.992793
@ MULPOP C 0.03; O -0.03;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.758904400 1.71D-02 -3.05D-04 5 1 1 0
Virial theorem: -V/T = 1.993576
@ MULPOP C 0.00; O -0.00;
-----------------------------------------------------------------------------
@ 6 -112.758924798 2.18D-03 -2.04D-05 5 1 1 0
Virial theorem: -V/T = 1.993497
@ MULPOP C 0.00; O -0.00;
-----------------------------------------------------------------------------
@ 7 -112.758925243 1.82D-04 -4.45D-07 5 1 1 0
Virial theorem: -V/T = 1.993506
@ MULPOP C 0.00; O -0.00;
-----------------------------------------------------------------------------
@ 8 -112.758925246 3.44D-05 -3.51D-09 5 1 1 0
Virial theorem: -V/T = 1.993507
@ MULPOP C 0.00; O -0.00;
-----------------------------------------------------------------------------
@ 9 -112.758925246 4.32D-06 -1.08D-10 5 1 1 0
Virial theorem: -V/T = 1.993507
@ MULPOP C 0.00; O -0.00;
-----------------------------------------------------------------------------
@ 10 -112.758925246 6.48D-07 -2.47D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -112.758925246473 6.48D-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 -20.65675048 -11.30350135 -1.60887109 -0.81524765 -0.53749703
0.19673172 0.23088851 0.40346114 0.56591236 0.69806660
0.74437944 0.84562493 1.15987416 1.32106964 1.32271573
1.74220921 1.74397656 1.90469443 2.11441668 2.18485645
2.23685862 2.54160511 3.44413020 3.69023573 3.80218024
2 B1 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314
0.98385200 1.60012639 1.87731582 1.94373530 2.16703301
2.31261836 2.96117146 3.46510262 3.97950641 4.13708227
4.82015605 5.14450446 5.37238381 6.20753310 6.31408270
6.50024091
3 B2 -0.69952477 0.16046909 0.31056028 0.57107747 0.79511314
0.98385200 1.60012639 1.87731582 1.94373530 2.16703301
2.31261836 2.96117146 3.46510262 3.97950641 4.13708227
4.82015605 5.14450446 5.37238381 6.20753310 6.31408270
6.50024091
4 A2 0.56591236 1.32106964 1.74220921 2.18485645 3.80218024
3.98630696 4.21983848 5.07037079 6.05840901 6.64530313
7.45935453 9.27066168 10.93427578 11.84590047 12.30734849
21.85742891
E(LUMO) : 0.16046909 au (symmetry 3)
- E(HOMO) : -0.53749703 au (symmetry 1)
------------------------------------------
gap : 0.69796612 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.392 0.896
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.758925246473
@ Nuclear repulsion: 25.263157894737
@ Electronic energy: -138.022083141210
@ Final gradient norm: 0.000000648410
Date and time (Linux) : Wed Jan 22 15:17:14 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0027 -0.0180 0.0061 -0.0013 0.0063 0.0061
2 C :s 0.0004 0.0164 0.5068 -0.4746 0.6142 -0.1396 -0.2773
3 C :s -0.0006 0.0010 -0.0009 -0.0070 -0.0309 -0.8764 -1.3589
4 C :s -0.0022 -0.0112 -0.1505 0.0412 0.1257 2.0859 -2.8843
5 C :s -0.0001 -0.0063 -0.1240 0.1439 0.2472 5.7678 3.2028
6 C :pz 0.0005 0.0158 0.4412 -0.2870 -0.7213 0.1144 0.2025
7 C :pz -0.0010 -0.0082 -0.0226 0.0039 0.0000 -0.1480 0.0247
8 C :pz 0.0009 -0.0067 -0.1580 0.0800 0.1789 2.3404 -2.2783
9 C :pz -0.0001 -0.0039 -0.1046 0.0889 0.1080 1.7982 -2.0896
10 C :dxx -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315
11 C :dyy -0.0000 -0.0012 -0.0049 0.0025 0.0051 0.0125 0.0315
12 C :dzz 0.0002 -0.0004 0.0155 -0.0103 -0.0058 0.0259 0.0128
13 C :dxx 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104
14 C :dyy 0.0003 0.0007 -0.0033 0.0027 -0.0024 -0.1807 -0.3104
15 C :dzz -0.0010 -0.0004 -0.0073 0.0005 -0.0070 -0.1505 -0.4354
16 C :dxx 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287
17 C :dyy 0.0001 0.0003 -0.0043 -0.0014 -0.0010 -0.5630 -0.9287
18 C :dzz 0.0002 0.0004 0.0052 -0.0080 -0.0026 -0.0701 -1.6149
21 C :fzzz 0.0000 0.0002 0.0031 -0.0018 -0.0012 -0.0022 -0.0189
22 C :fxxz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888
23 C :fyyz -0.0003 -0.0003 0.0001 0.0003 -0.0073 -0.1388 0.0888
24 C :fzzz -0.0003 -0.0003 0.0031 -0.0023 -0.0066 -0.0751 -0.0003
25 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103
26 C :g500 -0.0000 -0.0003 -0.0008 0.0002 0.0012 0.0028 0.0207
27 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222
28 C :g500 -0.0000 -0.0002 -0.0004 0.0001 0.0006 0.0014 0.0103
29 C :g500 0.0001 -0.0003 0.0014 -0.0008 0.0006 0.0099 0.0222
30 C :g500 0.0001 -0.0001 0.0027 -0.0016 -0.0006 0.0117 0.0011
31 O :s 1.0020 -0.0005 -0.0110 -0.0016 -0.0009 -0.0370 0.0179
32 O :s 0.0096 0.0036 0.8156 0.4437 -0.1220 -0.3460 0.1685
33 O :s 0.0003 -0.0005 0.0075 0.0009 0.0020 0.4730 -0.2389
34 O :s -0.0017 0.0021 -0.0740 0.0836 0.0203 -0.1294 0.4839
35 O :s -0.0045 -0.0011 -0.1303 0.1179 -0.0921 -7.1113 6.6821
36 O :pz -0.0087 -0.0029 -0.3088 0.8175 0.2870 -0.0957 -0.0109
37 O :pz 0.0055 0.0014 0.0060 0.0034 0.0031 -0.1012 0.2139
38 O :pz -0.0009 -0.0060 0.0739 -0.1351 -0.0500 0.8594 -1.6808
39 O :pz 0.0022 0.0005 0.0649 -0.0731 0.0081 1.1660 -1.5513
40 O :dxx -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077
41 O :dyy -0.0007 -0.0001 0.0006 0.0027 0.0007 0.0150 -0.0077
43 O :dxx 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159
44 O :dyy 0.0005 -0.0002 -0.0043 0.0035 0.0027 0.0294 -0.0159
45 O :dzz 0.0015 0.0008 0.0105 -0.0136 -0.0077 0.0529 -0.0101
46 O :dxx 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339
47 O :dyy 0.0003 0.0000 0.0034 0.0099 0.0080 0.4308 -0.2339
48 O :dzz 0.0009 0.0012 0.0110 0.0050 0.0028 0.2892 -0.0671
52 O :fxxz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260
53 O :fyyz 0.0004 0.0006 -0.0024 0.0074 0.0028 -0.0445 0.1260
54 O :fzzz 0.0003 0.0003 -0.0038 0.0082 0.0044 -0.0367 0.1024
56 O :g500 -0.0002 0.0000 0.0010 0.0004 -0.0001 0.0119 -0.0071
Orbital 8 9 10 11 12 13 14
1 C :s 0.0047 0.0000 -0.0096 0.0005 0.0413 -0.0312 -0.0000
2 C :s 0.0969 0.0000 -0.0447 -0.0894 0.7726 -0.2168 -0.0000
3 C :s 0.6626 0.0000 1.4852 -0.2099 -3.8438 0.3499 -0.0000
4 C :s 8.3123 -0.0000 -2.4524 -3.2598 -2.4780 -17.5113 0.0000
5 C :s -0.8173 -0.0000 -5.2597 -2.9080 5.4662 -1.6136 0.0000
6 C :pz 0.0424 -0.0000 0.1675 -0.1270 -0.4128 0.3663 0.0000
7 C :pz -1.0608 -0.0000 -0.5367 0.8149 0.6082 4.5299 -0.0000
8 C :pz 10.8577 0.0000 0.7089 -4.2551 -6.9361 -31.0505 0.0000
9 C :pz -0.1727 0.0000 -2.4377 -1.3920 -1.2906 -1.3119 -0.0000
10 C :dxx 0.0051 -0.2034 0.0275 -0.0148 0.0704 -0.0162 0.0856
11 C :dyy 0.0051 0.2034 0.0275 -0.0148 0.0704 -0.0162 -0.0856
12 C :dzz -0.0112 -0.0000 -0.0924 0.0013 0.0473 0.0305 0.0000
13 C :dxx -0.0506 1.0529 0.0896 0.0689 -0.7629 0.2006 -0.5053
14 C :dyy -0.0506 -1.0529 0.0896 0.0689 -0.7629 0.2006 0.5053
15 C :dzz 0.6697 0.0000 0.4348 -0.0836 -1.2012 -0.9597 -0.0000
16 C :dxx 0.6510 -0.6498 1.1647 -0.6783 -2.2131 -0.6029 0.3730
17 C :dyy 0.6510 0.6498 1.1647 -0.6783 -2.2131 -0.6029 -0.3730
18 C :dzz 1.9290 0.0000 -0.6402 -0.0504 -3.7132 -4.6723 0.0000
19 C :fxxz -0.0344 0.0007 -0.0120 0.0195 0.0129 0.0940 0.0070
20 C :fyyz -0.0344 -0.0007 -0.0120 0.0195 0.0129 0.0940 -0.0070
21 C :fzzz 0.0017 -0.0000 -0.0226 0.0191 -0.0389 0.0001 -0.0000
22 C :fxxz -0.7353 -0.0165 -0.1597 0.3696 0.3868 2.3255 -0.0218
23 C :fyyz -0.7353 0.0165 -0.1597 0.3696 0.3868 2.3255 0.0218
24 C :fzzz -0.5802 -0.0000 -0.3782 0.4300 0.1930 1.7963 -0.0000
25 C :g500 0.0042 -0.0978 0.0157 -0.0063 0.0177 -0.0034 0.0435
26 C :g500 0.0085 -0.0000 0.0314 -0.0126 0.0355 -0.0068 0.0000
27 C :g500 -0.0211 -0.0996 -0.0117 -0.0129 0.0556 0.0455 0.0559
28 C :g500 0.0042 0.0978 0.0157 -0.0063 0.0177 -0.0034 -0.0435
29 C :g500 -0.0211 0.0996 -0.0117 -0.0129 0.0556 0.0455 -0.0559
30 C :g500 -0.0116 -0.0000 -0.0464 0.0054 0.0091 -0.0149 0.0000
31 O :s 0.0214 -0.0000 0.0413 0.1321 0.0095 -0.0083 -0.0000
32 O :s 0.0232 -0.0000 -0.1625 0.2411 -0.0269 -0.0479 -0.0000
33 O :s 0.0420 -0.0000 -0.5008 -1.7558 -0.1467 -0.0271 -0.0000
34 O :s -2.1248 0.0000 0.7674 -3.0498 1.2073 4.8449 0.0000
35 O :s -9.5345 -0.0000 7.3580 17.8075 11.3361 24.0365 -0.0000
36 O :pz -0.2315 -0.0000 0.1001 -0.1532 0.0433 -0.5347 0.0000
37 O :pz -0.2125 0.0000 0.3987 -0.0977 0.5111 1.0318 0.0000
38 O :pz 2.5622 -0.0000 -2.4430 0.3084 -3.8686 -8.4804 -0.0000
39 O :pz 4.8762 0.0000 0.5841 -3.5615 -2.6328 -5.6701 -0.0000
40 O :dxx -0.0028 -0.0038 -0.0187 -0.0527 -0.0068 -0.0052 -0.0382
41 O :dyy -0.0028 0.0038 -0.0187 -0.0527 -0.0068 -0.0052 0.0382
42 O :dzz -0.0209 -0.0000 -0.0139 -0.0524 0.0063 0.0273 0.0000
43 O :dxx -0.0119 -0.0008 -0.0358 -0.1195 -0.0160 -0.0081 0.1110
44 O :dyy -0.0119 0.0008 -0.0358 -0.1195 -0.0160 -0.0081 -0.1110
45 O :dzz 0.0423 0.0000 -0.0255 -0.1664 0.0384 0.0793 -0.0000
46 O :dxx -0.0274 -0.0139 -0.4088 -1.8098 -0.1952 0.0775 -0.5803
47 O :dyy -0.0274 0.0139 -0.4088 -1.8098 -0.1952 0.0775 0.5803
48 O :dzz -0.6503 0.0000 -0.5232 -1.5961 0.0808 0.6328 0.0000
49 O :fxxz -0.0016 0.0005 0.0109 -0.0024 0.0154 0.0230 -0.0001
50 O :fyyz -0.0016 -0.0005 0.0109 -0.0024 0.0154 0.0230 0.0001
52 O :fxxz -0.1267 -0.0015 0.1811 -0.0307 0.3081 0.5572 0.0194
53 O :fyyz -0.1267 0.0015 0.1811 -0.0307 0.3081 0.5572 -0.0194
54 O :fzzz -0.0523 0.0000 0.2145 -0.0551 0.2670 0.5221 0.0000
55 O :g500 0.0023 -0.0010 -0.0064 -0.0195 -0.0039 -0.0058 -0.0061
56 O :g500 0.0047 -0.0000 -0.0128 -0.0389 -0.0077 -0.0116 0.0000
57 O :g500 -0.0100 -0.0007 -0.0099 -0.0343 0.0041 0.0183 -0.0108
58 O :g500 0.0023 0.0010 -0.0064 -0.0195 -0.0039 -0.0058 0.0061
59 O :g500 -0.0100 0.0007 -0.0099 -0.0343 0.0041 0.0183 0.0108
60 O :g500 -0.0161 0.0000 -0.0024 -0.0168 0.0091 0.0211 0.0000
Orbital 15
1 C :s -0.0259
2 C :s -0.4884
3 C :s 2.3262
4 C :s 0.1708
5 C :s -1.3146
6 C :pz -1.1509
7 C :pz -0.6025
8 C :pz 5.3973
9 C :pz -0.5592
10 C :dxx 0.0232
11 C :dyy 0.0232
12 C :dzz -0.0375
15 C :dzz 0.8620
16 C :dxx 0.9735
17 C :dyy 0.9735
18 C :dzz -0.2219
19 C :fxxz -0.0293
20 C :fyyz -0.0293
21 C :fzzz -0.0291
22 C :fxxz -0.5187
23 C :fyyz -0.5187
24 C :fzzz -0.7325
25 C :g500 0.0179
26 C :g500 0.0359
28 C :g500 0.0179
30 C :g500 -0.0539
32 O :s 0.2870
33 O :s 0.6962
34 O :s 1.0514
35 O :s -4.4011
36 O :pz -0.4148
37 O :pz 0.5352
38 O :pz -2.2029
39 O :pz 2.8995
40 O :dxx 0.0206
41 O :dyy 0.0206
42 O :dzz -0.0219
43 O :dxx 0.0413
44 O :dyy 0.0413
45 O :dzz 0.1483
46 O :dxx 0.7837
47 O :dyy 0.7837
48 O :dzz -0.5896
49 O :fxxz 0.0181
50 O :fyyz 0.0181
52 O :fxxz 0.2302
53 O :fyyz 0.2302
54 O :fzzz 0.3936
56 O :g500 0.0167
60 O :g500 -0.0107
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538
2 C :px -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432
3 C :px -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697
4 C :px -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503
5 C :dxz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274
6 C :dxz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015
7 C :dxz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823
8 C :fxxx -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
9 C :fxyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
10 C :fxzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859
11 C :fxxx 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
12 C :fxyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
13 C :fxzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358
14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654
17 O :px 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121
18 O :px -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068
19 O :px 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141
20 O :px -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691
21 O :dxz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770
22 O :dxz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650
23 O :dxz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289
24 O :fxxx 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
25 O :fxyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
26 O :fxzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067
27 O :fxxx -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
28 O :fxyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
29 O :fxzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495
30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475
Orbital 8 9 10 11
1 C :px -0.0000 -0.1959 -0.0230 -0.9726
2 C :px 0.0000 0.0444 -0.1024 2.6502
3 C :px 0.0000 0.1162 0.3405 -11.9728
4 C :px -0.0000 0.0315 0.4439 1.2018
5 C :dxz -0.0000 0.7264 0.3813 -0.1854
6 C :dxz 0.0000 -4.4361 -2.2575 1.1645
7 C :dxz 0.0000 1.3932 0.7280 -0.2834
8 C :fxxx 0.0235 0.0102 0.0078 0.0955
9 C :fxyy -0.0704 0.0102 0.0078 0.0955
10 C :fxzz 0.0000 0.0154 -0.0600 0.1153
11 C :fxxx -0.2137 0.0630 -0.2480 1.7267
12 C :fxyy 0.6411 0.0630 -0.2480 1.7267
13 C :fxzz 0.0000 0.3508 0.6680 1.7344
14 C :g500 -0.0021 0.3660 0.1900 -0.0888
15 C :g500 0.0064 0.3660 0.1900 -0.0888
16 C :g500 -0.0000 0.4224 0.2212 -0.0816
17 O :px -0.0000 0.5936 -0.2095 -0.0934
18 O :px 0.0000 3.0535 -2.3127 -0.6233
19 O :px -0.0000 -11.5829 7.5686 1.9111
20 O :px 0.0000 0.4465 -1.0931 0.0449
21 O :dxz 0.0000 0.0086 -0.0284 -0.0040
22 O :dxz -0.0000 0.0725 0.1469 -0.0061
23 O :dxz 0.0000 0.0428 -0.4898 0.1479
24 O :fxxx 0.0005 0.0488 -0.0349 -0.0088
25 O :fxyy -0.0015 0.0488 -0.0349 -0.0088
26 O :fxzz 0.0000 0.0395 -0.0302 -0.0074
27 O :fxxx -0.0076 1.2923 -0.9390 -0.2446
28 O :fxyy 0.0228 1.2923 -0.9390 -0.2446
29 O :fxzz 0.0000 1.2749 -1.0240 -0.3208
30 O :g500 -0.0013 0.0128 0.0104 0.0001
31 O :g500 0.0040 0.0128 0.0104 0.0001
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.5036 -0.4207 0.6352 0.2995 -0.2135 1.1813 0.1538
2 C :py -0.0106 -0.3515 -0.9927 -0.1931 -0.0877 2.8838 1.2432
3 C :py -0.0893 1.4789 4.6916 -0.2461 -0.9336 -12.8714 -0.4697
4 C :py -0.0842 -1.2908 -1.4325 -1.6026 -0.7279 0.9954 1.0503
5 C :dyz 0.0177 0.0030 -0.0287 -0.0135 -0.3411 -0.0237 -0.0274
6 C :dyz 0.0236 0.0201 0.1870 -0.2236 1.5787 0.0707 0.7015
7 C :dyz 0.0244 -0.0860 -0.0058 -0.9259 -2.4562 -0.5915 2.0823
8 C :fxxy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
9 C :fyyy -0.0002 -0.0105 -0.0251 -0.0022 -0.0033 0.0671 0.0203
10 C :fyzz 0.0059 -0.0090 -0.0213 -0.0178 -0.0169 0.0550 0.0859
11 C :fxxy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
12 C :fyyy 0.0015 -0.1666 -0.4722 -0.0178 0.0170 1.3623 0.3068
13 C :fyzz 0.0070 -0.1851 -0.4548 -0.2295 -0.2469 1.2650 1.0358
14 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
15 C :g500 0.0006 -0.0019 -0.0151 0.0020 -0.1580 -0.0114 -0.0081
16 C :g500 0.0023 -0.0032 -0.0123 -0.0143 -0.1933 -0.0260 0.0654
17 O :py 0.8026 0.4181 -0.1638 -0.6041 0.3645 0.0524 -0.3121
18 O :py -0.0126 0.1332 -0.1085 0.9195 -0.7933 -0.1793 -0.5068
19 O :py 0.0092 -0.4596 0.3813 -3.2413 3.5351 0.8451 0.5141
20 O :py -0.0430 0.6159 -0.5398 3.2237 1.4333 0.6237 -2.7691
21 O :dyz -0.0051 0.0007 -0.0026 -0.0112 -0.0089 -0.0164 0.0770
22 O :dyz -0.0192 0.0092 -0.0265 0.0574 0.0465 0.0126 -0.1650
23 O :dyz -0.0249 -0.0616 0.0275 -0.5677 -0.5221 -0.2828 2.8289
24 O :fxxy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
25 O :fyyy 0.0002 0.0028 -0.0027 0.0176 -0.0108 -0.0021 -0.0159
26 O :fyzz 0.0021 0.0017 -0.0010 0.0120 -0.0114 0.0009 -0.0067
27 O :fxxy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
28 O :fyyy -0.0027 0.0581 -0.0494 0.3907 -0.3329 -0.0758 -0.2296
29 O :fyzz 0.0015 0.0675 -0.0598 0.4791 -0.2456 -0.0161 -0.5495
30 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
31 O :g500 0.0001 -0.0000 0.0010 -0.0042 -0.0088 -0.0057 0.0188
32 O :g500 -0.0007 -0.0009 0.0017 -0.0104 -0.0119 -0.0094 0.0475
Orbital 8 9 10 11
1 C :py -0.0000 -0.1959 -0.0230 -0.9726
2 C :py 0.0000 0.0444 -0.1024 2.6502
3 C :py 0.0000 0.1162 0.3405 -11.9728
4 C :py -0.0000 0.0315 0.4439 1.2018
5 C :dyz -0.0000 0.7264 0.3813 -0.1854
6 C :dyz 0.0000 -4.4361 -2.2575 1.1645
7 C :dyz 0.0000 1.3932 0.7280 -0.2834
8 C :fxxy -0.0704 0.0102 0.0078 0.0955
9 C :fyyy 0.0235 0.0102 0.0078 0.0955
10 C :fyzz 0.0000 0.0154 -0.0600 0.1153
11 C :fxxy 0.6411 0.0630 -0.2480 1.7267
12 C :fyyy -0.2137 0.0630 -0.2480 1.7267
13 C :fyzz 0.0000 0.3508 0.6680 1.7344
14 C :g500 0.0064 0.3660 0.1900 -0.0888
15 C :g500 -0.0021 0.3660 0.1900 -0.0888
16 C :g500 -0.0000 0.4224 0.2212 -0.0816
17 O :py -0.0000 0.5936 -0.2095 -0.0934
18 O :py 0.0000 3.0535 -2.3127 -0.6233
19 O :py -0.0000 -11.5829 7.5686 1.9111
20 O :py 0.0000 0.4465 -1.0931 0.0449
21 O :dyz 0.0000 0.0086 -0.0284 -0.0040
22 O :dyz -0.0000 0.0725 0.1469 -0.0061
23 O :dyz 0.0000 0.0428 -0.4898 0.1479
24 O :fxxy -0.0015 0.0488 -0.0349 -0.0088
25 O :fyyy 0.0005 0.0488 -0.0349 -0.0088
26 O :fyzz 0.0000 0.0395 -0.0302 -0.0074
27 O :fxxy 0.0228 1.2923 -0.9390 -0.2446
28 O :fyyy -0.0076 1.2923 -0.9390 -0.2446
29 O :fyzz 0.0000 1.2749 -1.0240 -0.3208
30 O :g500 0.0040 0.0128 0.0104 0.0001
31 O :g500 -0.0013 0.0128 0.0104 0.0001
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4068 -0.1713 1.1594 -0.1201 2.6715 0.1769 -0.3306
2 C :dxy 2.1057 1.0107 -6.9566 0.7678 -12.2162 -0.4328 2.0721
3 C :dxy -1.2996 -0.7461 1.1032 0.3642 1.0863 -0.0921 0.1991
4 C :fxyz 0.0015 -0.0140 -0.0146 -0.0996 0.0378 -0.1221 0.0329
5 C :fxyz -0.0329 0.0435 0.0724 1.4872 -0.0819 0.3517 0.8884
6 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578
7 C :g500 -0.1956 -0.0869 0.5962 -0.0626 1.2813 0.1073 -0.1578
8 C :g500 -0.1991 -0.1119 0.6004 0.0136 1.3197 -0.0210 -0.0239
9 O :dxy -0.0075 0.0763 0.0175 -0.0092 0.0095 -0.0071 0.0104
10 O :dxy -0.0016 -0.2219 -0.1083 0.0461 0.0690 -0.7982 0.5119
11 O :dxy -0.0279 1.1607 0.2417 -1.2014 -0.0043 0.3801 -1.3345
12 O :fxyz 0.0010 0.0002 0.0029 -0.0194 -0.0012 -0.0381 -0.0940
13 O :fxyz -0.0030 -0.0387 0.0420 0.1844 -0.0235 0.5512 1.3943
14 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217
15 O :g500 -0.0020 0.0123 0.0051 0.0040 0.0075 -0.0266 0.0217
16 O :g500 -0.0014 0.0216 0.0042 -0.0204 0.0074 -0.0055 -0.0053
Orbital 8 9 10
1 C :dxy -0.0000 -0.2438 -0.3660
2 C :dxy -0.0000 1.4596 2.7182
3 C :dxy -0.0000 0.1454 -0.0837
4 C :fxyz -0.0000 -0.6652 0.9275
5 C :fxyz 0.0000 1.1015 0.2662
6 C :g500 -0.2879 -0.2191 -0.3361
7 C :g500 0.2879 -0.2191 -0.3361
8 C :g500 -0.0000 0.6484 0.3573
9 O :dxy -0.0000 -0.0628 -0.1516
10 O :dxy 0.0000 0.0426 0.1427
11 O :dxy -0.0000 -0.8016 -0.4231
12 O :fxyz 0.0000 0.0039 -0.0822
13 O :fxyz -0.0000 0.7074 0.9317
14 O :g500 -0.0084 -0.0320 -0.0880
15 O :g500 0.0084 -0.0320 -0.0880
16 O :g500 -0.0000 -0.1474 -0.0313
Total CPU time used in SIRIUS : 2.50 seconds
Total wall time used in SIRIUS : 0.92 seconds
Date and time (Linux) : Wed Jan 22 15:17:14 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6568
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3035
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -113.1240456557924148
Iter. 1: Coupled cluster CC2 energy : -113.1238299792006785
Iter. 2: Coupled cluster CC2 energy : -113.1278339477022854
Iter. 3: Coupled cluster CC2 energy : -113.1287222332756386
Iter. 4: Coupled cluster CC2 energy : -113.1286127480337598
Iter. 5: Coupled cluster CC2 energy : -113.1286026252463444
Iter. 6: Coupled cluster CC2 energy : -113.1286060619067797
Iter. 7: Coupled cluster CC2 energy : -113.1286062342631311
Iter. 8: Coupled cluster CC2 energy : -113.1286061176104454
Iter. 9: Coupled cluster CC2 energy : -113.1286061201329431
CC2 energy converged to within 0.10D-07 is -113.128606120133
Final 2-norm of the CC vector function: 9.21758728D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7589252465
Total MP2 energy: -113.1240456558
Total CC2 energy: -113.1286061201
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4682239843 12.7410227331
2 0.4909327252 13.3589590059
3 0.5055468412 13.7566293329
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.660382135833729
@@ 1 2 -112.637673394959251
@@ 1 3 -112.623059278900854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9158 %
Double Excitation Contribution : 4.0842 %
||T1||/||T2|| : 4.8461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.956115 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065358 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.053964 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.041225 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.042268 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.067970 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.042268 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.067970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.195873
Printed all double excitations greater than 0.040419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8599 %
Double Excitation Contribution : 3.1401 %
||T1||/||T2|| : 5.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.611424 |
| 2 2 | 2 1 | 167 | | 0.307910 |
| 3 3 | 1 1 | 197 | | 0.611422 |
| 3 3 | 2 1 | 198 | | -0.307915 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.044358 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.036076 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.044356 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.036077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8848 %
Double Excitation Contribution : 3.1152 %
||T1||/||T2|| : 5.5768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.956845 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.049229 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.074523 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.041769 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.047210 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.047211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035300
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4190172163 11.4020384631
2 0.4388370695 11.9413641049
3 0.4517968600 12.2940179423
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.709588903841009
@@ 1 2 -112.689769050591380
@@ 1 3 -112.676809260134007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2216 %
Double Excitation Contribution (+/-): 0.3244 % / 0.4540 %
||T1||/||T2|| : 11.2902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.576932 |
| 2 2 | 2 1 | 167 | | -0.331131 |
| 3 3 | 1 1 | 197 | | 0.576930 |
| 3 3 | 2 1 | 198 | | -0.331132 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.027393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.017645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0571 %
Double Excitation Contribution (+/-): 0.2817 % / 0.6611 %
||T1||/||T2|| : 10.2498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.884528 |
| 1 1 | 2 3 | 112 | | 0.381437 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.027007 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.027007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019420
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1258 %
Double Excitation Contribution (+/-): 0.2058 % / 0.6685 %
||T1||/||T2|| : 10.6482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.602344 |
| 2 2 | 2 1 | 167 | | 0.323634 |
| 3 3 | 1 1 | 197 | | 0.602377 |
| 3 3 | 2 1 | 198 | | -0.323652 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.033752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018700
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3654766793 9.9451263412
2 0.5264436886 14.3252614752
3 0.5668405676 15.4245164706
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.763129440798181
@@ 2 2 -112.602162431539170
@@ 2 3 -112.561765552538745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3628 %
Double Excitation Contribution : 3.6372 %
||T1||/||T2|| : 5.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.894178 |
| 2 1 | 2 3 | 64 | | -0.334001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.042993 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038844 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.047144 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.039613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3426 %
Double Excitation Contribution : 3.6574 %
||T1||/||T2|| : 5.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.365890 |
| 2 1 | 2 3 | 64 | | 0.875238 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058069 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.068514 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.039509 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.047991 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.040648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2370 %
Double Excitation Contribution : 5.7630 %
||T1||/||T2|| : 4.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.853148 |
| 2 1 | 2 2 | 33 | | 0.342024 |
| 2 1 | 2 3 | 64 | | -0.237372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.075998 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.089935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194151
Printed all double excitations greater than 0.048013
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2764267159 7.5219535726
2 0.5105429791 13.8925811593
3 0.5169158974 14.0659970873
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.852179404218802
@@ 2 2 -112.618063141057149
@@ 2 3 -112.611690222772140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.1613 % / 0.4754 %
||T1||/||T2|| : 12.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.853552 |
| 2 1 | 2 3 | 64 | | -0.476316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.016577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.3264 % / 0.8276 %
||T1||/||T2|| : 9.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.433466 |
| 2 1 | 1 3 | 63 | | 0.414668 |
| 2 1 | 2 3 | 64 | | 0.739558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.023559 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.021663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4595 %
Double Excitation Contribution (+/-): 0.4210 % / 1.1195 %
||T1||/||T2|| : 7.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.740344 |
| 2 1 | 2 2 | 33 | | 0.409363 |
| 2 1 | 1 3 | 63 | | 0.245221 |
| 2 1 | 2 3 | 64 | | 0.412610 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.028656 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.024874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3654766793 9.9451263412
2 0.5264436886 14.3252614752
3 0.5668405676 15.4245164706
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.763129440798181
@@ 3 2 -112.602162431539227
@@ 3 3 -112.561765552538759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3628 %
Double Excitation Contribution : 3.6372 %
||T1||/||T2|| : 5.1472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.894178 |
| 3 1 | 2 3 | 64 | | -0.334001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.042993 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.038844 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.047144 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.039613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196329
Printed all double excitations greater than 0.038143
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3426 %
Double Excitation Contribution : 3.6574 %
||T1||/||T2|| : 5.1324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.365890 |
| 3 1 | 2 3 | 64 | | 0.875238 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058069 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.068514 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.039509 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.047991 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.040648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2370 %
Double Excitation Contribution : 5.7630 %
||T1||/||T2|| : 4.0438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.853148 |
| 3 1 | 2 2 | 33 | | 0.342024 |
| 3 1 | 2 3 | 64 | | -0.237372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.089935 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.075998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.194151
Printed all double excitations greater than 0.048013
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2764267159 7.5219535726
2 0.5105429791 13.8925811593
3 0.5169158974 14.0659970873
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.852179404218816
@@ 3 2 -112.618063141057192
@@ 3 3 -112.611690222772154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3633 %
Double Excitation Contribution (+/-): 0.1613 % / 0.4754 %
||T1||/||T2|| : 12.4920
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.853552 |
| 3 1 | 2 3 | 64 | | -0.476316 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.016577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015959
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.3264 % / 0.8276 %
||T1||/||T2|| : 9.2547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.433466 |
| 3 1 | 1 3 | 63 | | 0.414668 |
| 3 1 | 2 3 | 64 | | 0.739558 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.023559 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.021663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021486
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4595 %
Double Excitation Contribution (+/-): 0.4210 % / 1.1195 %
||T1||/||T2|| : 7.9945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.740344 |
| 3 1 | 2 2 | 33 | | 0.409363 |
| 3 1 | 1 3 | 63 | | 0.245221 |
| 3 1 | 2 3 | 64 | | 0.412610 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.024874 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.028656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024824
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4802754033 13.0689585248
2 0.4909323763 13.3589495113
3 0.6883275133 18.7303444278
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.648330716869069
@@ 4 2 -112.637673743879219
@@ 4 3 -112.440278606793754
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.0690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8241 %
Double Excitation Contribution : 3.1759 %
||T1||/||T2|| : 5.5215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.605742 |
| 2 3 | 2 1 | 81 | | 0.312873 |
| 3 2 | 1 1 | 49 | | 0.605746 |
| 3 2 | 2 1 | 50 | | -0.312875 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.039214 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.039213 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.039214 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.039213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.196798
Printed all double excitations greater than 0.035642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3191 %
Double Excitation Contribution : 3.6809 %
||T1||/||T2|| : 5.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.609712 |
| 2 3 | 2 1 | 81 | | -0.307060 |
| 3 2 | 1 1 | 49 | | 0.609713 |
| 3 2 | 2 1 | 50 | | -0.307061 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.046778 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.041689 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.041690 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.046778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.196285
Printed all double excitations greater than 0.038371
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4270 %
Double Excitation Contribution : 4.5730 %
||T1||/||T2|| : 4.5681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.304435 |
| 2 3 | 2 1 | 81 | | 0.610064 |
| 3 2 | 1 1 | 49 | | 0.304445 |
| 3 2 | 2 1 | 50 | | 0.610081 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.051760 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | 0.047446 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | 0.047445 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.051759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.195373
Printed all double excitations greater than 0.042769
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 50
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4517967101 12.2940138626
2 0.4796600785 13.0522146867
3 0.6845616997 18.6278714272
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.676809410061381
@@ 4 2 -112.648946041615375
@@ 4 3 -112.444044420388380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1258 %
Double Excitation Contribution (+/-): 0.2058 % / 0.6685 %
||T1||/||T2|| : 10.6482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.602385 |
| 2 3 | 2 1 | 81 | | -0.323666 |
| 3 2 | 1 1 | 49 | | 0.602332 |
| 3 2 | 2 1 | 50 | | -0.323631 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.004017 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | (-) 10265 | -0.003978 |
| 4 2 2 1 | 5 1 1 3 | 98 63 | (-) 10266 | -0.004235 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | (-) 149 | 0.003943 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005459 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006373 |
| 1 2 3 1 | 42 1 1 3 | 151 63 | (-) 10319 | 0.004329 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | (-) 15253 | -0.003944 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.006373 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.005460 |
| 3 1 1 2 | 1 3 3 1 | 63 96 | (-) 15643 | -0.004328 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | (-) 18431 | -0.003978 |
| 3 1 1 2 | 1 21 3 1 | 63 114 | (-) 18595 | 0.004234 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.004018 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004188 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004249 |
| 4 1 1 1 | 16 45 1 2 | 16 100 | (-) 37802 | -0.003817 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.004437 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.003979 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.007209 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.005814 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.004145 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.004791 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | (+) 37912 | -0.004474 |
| 4 1 1 1 | 14 48 1 2 | 14 103 | (-) 38130 | 0.004617 |
| 4 1 1 1 | 15 48 1 2 | 15 103 | (-) 38131 | 0.004719 |
| 4 1 1 1 | 2 48 2 2 | 18 103 | (+) 38134 | -0.004167 |
| 4 1 1 1 | 4 48 2 2 | 20 103 | (-) 38136 | -0.003938 |
| 4 1 1 1 | 4 53 1 2 | 4 108 | (-) 38670 | 0.004055 |
| 4 1 1 1 | 9 54 3 2 | 41 109 | (-) 38817 | -0.004171 |
| 4 1 1 1 | 12 55 1 2 | 12 110 | (-) 38898 | -0.003842 |
| 4 1 1 1 | 16 6 2 3 | 32 116 | (-) 39578 | 0.003926 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004189 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004250 |
| 4 1 1 1 | 13 54 1 3 | 13 164 | (-) 44839 | -0.003818 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.004437 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.003980 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.007208 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.005815 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.004145 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.004791 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | (+) 44949 | -0.004474 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.005358 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.005175 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.004383 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.005645 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.004272 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.018126 |
| 3 1 2 1 | 15 46 1 2 | 63 101 | (-) 37959 | 0.004955 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.013142 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.004703 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.009728 |
| 3 1 2 1 | 22 48 1 2 | 70 103 | (-) 38186 | -0.006197 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | -0.006350 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.005359 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.005176 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.004382 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.005644 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | 0.004272 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.015630 |
| 3 1 2 1 | 12 55 1 3 | 60 165 | (-) 44996 | 0.005415 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.010697 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.015625 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (-) 37990 | 0.005414 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.010239 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.010698 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.006252 |
| 2 1 3 1 | 21 46 1 2 | 100 101 | (+) 37996 | 0.005970 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.008960 |
| 2 1 3 1 | 22 48 1 2 | 101 103 | (-) 38217 | -0.007496 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | -0.005583 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.018133 |
| 2 1 3 1 | 12 55 1 3 | 91 165 | (-) 45027 | 0.004956 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.013140 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | 0.004704 |
| 4 2 1 2 | 11 2 1 1 | 11 167 | (-) 45167 | 0.004618 |
| 4 2 1 2 | 12 2 1 1 | 12 167 | (-) 45168 | 0.004721 |
| 4 2 1 2 | 15 2 1 1 | 15 167 | (+) 45171 | -0.004168 |
| 4 2 1 2 | 1 2 2 1 | 17 167 | (-) 45173 | -0.003938 |
| 4 2 1 2 | 6 8 3 1 | 38 173 | (-) 45854 | -0.004172 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.008961 |
| 3 2 2 2 | 19 2 1 1 | 67 167 | (-) 45223 | -0.007497 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | -0.005585 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.010237 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.009729 |
| 2 2 3 2 | 19 2 1 1 | 98 167 | (-) 45254 | -0.006198 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | -0.006353 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.006253 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (-) 45676 | 0.004057 |
| 2 2 3 2 | 9 8 1 1 | 88 173 | (-) 45904 | -0.003843 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (+) 46584 | -0.005971 |
| 2 2 3 2 | 29 14 1 1 | 108 179 | (-) 46584 | 0.003926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.003740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9021 %
Double Excitation Contribution (+/-): 0.2401 % / 0.8578 %
||T1||/||T2|| : 9.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.612745 |
| 2 3 | 2 1 | 81 | | 0.314864 |
| 3 2 | 1 1 | 49 | | 0.612764 |
| 3 2 | 2 1 | 50 | | -0.314870 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.022377 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.022379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5384 %
Double Excitation Contribution (+/-): 0.3961 % / 1.0655 %
||T1||/||T2|| : 8.2109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.321371 |
| 2 3 | 2 1 | 81 | | 0.613933 |
| 3 2 | 1 1 | 49 | | 0.321388 |
| 3 2 | 2 1 | 50 | | 0.613946 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.025301 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.025298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024179
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1286061201329431
Iter. 1: Coupled cluster CCSD energy : -113.1200160938841890
Iter. 2: Coupled cluster CCSD energy : -113.1268618971729154
Iter. 3: Coupled cluster CCSD energy : -113.1278542465259136
Iter. 4: Coupled cluster CCSD energy : -113.1278380589584316
Iter. 5: Coupled cluster CCSD energy : -113.1278603350578322
Iter. 6: Coupled cluster CCSD energy : -113.1278530751265237
Iter. 7: Coupled cluster CCSD energy : -113.1278519797238857
Iter. 8: Coupled cluster CCSD energy : -113.1278516805181340
Iter. 9: Coupled cluster CCSD energy : -113.1278515257274506
Iter. 10: Coupled cluster CCSD energy : -113.1278515013383128
Iter. 11: Coupled cluster CCSD energy : -113.1278514855123944
Iter. 12: Coupled cluster CCSD energy : -113.1278514837273121
CCSD energy converged to within 0.10D-07 is -113.127851483727
Final 2-norm of the CC vector function: 6.64619225D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7589252465
Total RSTAR energy: -113.1286061201
Total CCSD energy: -113.1278514837
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4676719633 12.7260014774
2 0.4773484310 12.9893115571
3 0.5031121417 13.6903777890
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.660179520434454
@@ 1 2 -112.650503052759191
@@ 1 3 -112.624739342007004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1365 %
Double Excitation Contribution : 5.8635 %
||T1||/||T2|| : 4.0068
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.947510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.066160 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.063374 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.051978 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.051439 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.081114 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.051439 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.081114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.194048
Printed all double excitations greater than 0.048429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5399 %
Double Excitation Contribution : 5.4601 %
||T1||/||T2|| : 4.1611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.597508 |
| 2 2 | 2 1 | 167 | | 0.314628 |
| 3 3 | 1 1 | 197 | | 0.597508 |
| 3 3 | 2 1 | 198 | | -0.314628 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.052607 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.055537 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.052607 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.055537 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.054404 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.054404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1223 %
Double Excitation Contribution : 4.8777 %
||T1||/||T2|| : 4.4160
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.948523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.059422 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.087009 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.065756 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.054394 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.054394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195061
Printed all double excitations greater than 0.044171
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4090247819 11.1301304905
2 0.4388937440 11.9429062962
3 0.4432311476 12.0609330525
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.718826701871521
@@ 1 2 -112.688957739696207
@@ 1 3 -112.684620336079803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0717 %
Double Excitation Contribution (+/-): 0.3394 % / 0.5890 %
||T1||/||T2|| : 10.3306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.578403 |
| 2 2 | 2 1 | 167 | | -0.332879 |
| 3 3 | 1 1 | 197 | | 0.578403 |
| 3 3 | 2 1 | 198 | | -0.332879 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.027401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7478 %
Double Excitation Contribution (+/-): 0.2527 % / 0.9995 %
||T1||/||T2|| : 8.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.887235 |
| 1 1 | 2 3 | 112 | | 0.380821 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.033673 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.033673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198744
Printed all double excitations greater than 0.022381
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.1690 % / 0.8898 %
||T1||/||T2|| : 9.6669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.598627 |
| 2 2 | 2 1 | 167 | | 0.327033 |
| 3 3 | 1 1 | 197 | | 0.598627 |
| 3 3 | 2 1 | 198 | | -0.327033 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.036281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020579
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625914214 9.8666144786
2 0.5257743484 14.3070478013
3 0.5690267151 15.4840045714
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.765260062339920
@@ 2 2 -112.602077135353625
@@ 2 3 -112.558824768586376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6305 %
Double Excitation Contribution : 5.3695 %
||T1||/||T2|| : 4.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.887615 |
| 2 1 | 2 3 | 64 | | -0.332795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.049838 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048587 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.073400 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.052214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8315 %
Double Excitation Contribution : 5.1685 %
||T1||/||T2|| : 4.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.352994 |
| 2 1 | 2 3 | 64 | | 0.870094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057937 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087287 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056153 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.045797 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.060133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3704 %
Double Excitation Contribution : 7.6296 %
||T1||/||T2|| : 3.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.832974 |
| 2 1 | 2 2 | 33 | | 0.358054 |
| 2 1 | 2 3 | 64 | | -0.236617 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.063992 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.078607 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.087061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055243
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2751016566 7.4858968744
2 0.5096972522 13.8695677598
3 0.5177906773 14.0898010599
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.852749827130893
@@ 2 2 -112.618154231548957
@@ 2 3 -112.610060806445560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1154 %
Double Excitation Contribution (+/-): 0.1462 % / 0.7384 %
||T1||/||T2|| : 10.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.851084 |
| 2 1 | 2 3 | 64 | | -0.477755 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020079 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019275 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.023264 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5745 %
Double Excitation Contribution (+/-): 0.2380 % / 1.1874 %
||T1||/||T2|| : 8.3158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.470662 |
| 2 1 | 2 3 | 64 | | 0.826684 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.040556 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.029078 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2638 %
Double Excitation Contribution (+/-): 0.3297 % / 1.4066 %
||T1||/||T2|| : 7.5231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.828856 |
| 2 1 | 2 2 | 33 | | 0.452039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.032382 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.026846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026353
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625914214 9.8666144786
2 0.5257743484 14.3070478013
3 0.5690267151 15.4840045714
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.765260062339905
@@ 3 2 -112.602077135353667
@@ 3 3 -112.558824768586376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6305 %
Double Excitation Contribution : 5.3695 %
||T1||/||T2|| : 4.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.887615 |
| 3 1 | 2 3 | 64 | | -0.332795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.049838 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.048587 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.073400 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.052214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.194556
Printed all double excitations greater than 0.046344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8315 %
Double Excitation Contribution : 5.1685 %
||T1||/||T2|| : 4.2834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.352994 |
| 3 1 | 2 3 | 64 | | 0.870094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057937 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.087287 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.056153 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.060133 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.045797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.194763
Printed all double excitations greater than 0.045469
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3704 %
Double Excitation Contribution : 7.6296 %
||T1||/||T2|| : 3.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.832974 |
| 3 1 | 2 2 | 33 | | 0.358054 |
| 3 1 | 2 3 | 64 | | -0.236617 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.087061 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.078607 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.063992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055243
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2751016566 7.4858968744
2 0.5096972522 13.8695677598
3 0.5177906773 14.0898010599
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.852749827130893
@@ 3 2 -112.618154231548999
@@ 3 3 -112.610060806445546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1154 %
Double Excitation Contribution (+/-): 0.1462 % / 0.7384 %
||T1||/||T2|| : 10.5851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.851084 |
| 3 1 | 2 3 | 64 | | -0.477755 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020079 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.019275 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.023264 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.199113
Printed all double excitations greater than 0.018811
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5745 %
Double Excitation Contribution (+/-): 0.2380 % / 1.1874 %
||T1||/||T2|| : 8.3158
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.470662 |
| 3 1 | 2 3 | 64 | | 0.826684 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.040556 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.029078 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198569
Printed all double excitations greater than 0.023879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2638 %
Double Excitation Contribution (+/-): 0.3297 % / 1.4066 %
||T1||/||T2|| : 7.5231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.828856 |
| 3 1 | 2 2 | 33 | | 0.452039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.026846 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.032382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026353
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4724782412 12.8567869521
2 0.4773489481 12.9893256288
3 0.6845217566 18.6267845192
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.655373242530430
@@ 4 2 -112.650502535632384
@@ 4 3 -112.443329727118495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7605 %
Double Excitation Contribution : 4.2395 %
||T1||/||T2|| : 4.7527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.598080 |
| 2 3 | 2 1 | 81 | | 0.317449 |
| 3 2 | 1 1 | 49 | | 0.598080 |
| 3 2 | 2 1 | 50 | | -0.317449 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.043910 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.043910 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.043910 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.043910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.195715
Printed all double excitations greater than 0.041180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5144 %
Double Excitation Contribution : 6.4856 %
||T1||/||T2|| : 3.7972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.594235 |
| 2 3 | 2 1 | 81 | | -0.312961 |
| 3 2 | 1 1 | 49 | | 0.594235 |
| 3 2 | 2 1 | 50 | | -0.312961 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.080658 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.054101 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.054101 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.056389 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.056389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193406
Printed all double excitations greater than 0.050934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0655 %
Double Excitation Contribution : 5.9345 %
||T1||/||T2|| : 3.9813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.315442 |
| 2 3 | 2 1 | 81 | | 0.596715 |
| 3 2 | 1 1 | 49 | | 0.315440 |
| 3 2 | 2 1 | 50 | | 0.596712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.069010 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.052541 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.052541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.193975
Printed all double excitations greater than 0.048722
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4432294429 12.0608866649
2 0.4662254190 12.6866390052
3 0.6808438719 18.5267041854
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.684622040791510
@@ 4 2 -112.661626064713715
@@ 4 3 -112.447007611823480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.1689 % / 0.8899 %
||T1||/||T2|| : 9.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.598615 |
| 2 3 | 2 1 | 81 | | -0.327058 |
| 3 2 | 1 1 | 49 | | 0.598615 |
| 3 2 | 2 1 | 50 | | -0.327058 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.021051 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.021051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2506 %
Double Excitation Contribution (+/-): 0.1915 % / 1.5578 %
||T1||/||T2|| : 7.4943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.605787 |
| 2 3 | 2 1 | 81 | | 0.320700 |
| 3 2 | 1 1 | 49 | | 0.605787 |
| 3 2 | 2 1 | 50 | | -0.320700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.041314 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.027828 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027828 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.027406 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.027406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026453
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2644 %
Double Excitation Contribution (+/-): 0.2925 % / 1.4431 %
||T1||/||T2|| : 7.5245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.325965 |
| 2 3 | 2 1 | 81 | | 0.610135 |
| 3 2 | 1 1 | 49 | | 0.325967 |
| 3 2 | 2 1 | 50 | | 0.610138 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.029750 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.029750 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.026687 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.026687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198257
Printed all double excitations greater than 0.026348
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1278514837273121
Iter. 1: Coupled cluster CC3 energy : -113.1441494648942836
Iter. 2: Coupled cluster CC3 energy : -113.1435220285661103
Iter. 3: Coupled cluster CC3 energy : -113.1439431485501501
Iter. 4: Coupled cluster CC3 energy : -113.1440516185281240
Iter. 5: Coupled cluster CC3 energy : -113.1440387503491110
Iter. 6: Coupled cluster CC3 energy : -113.1440411250450921
Iter. 7: Coupled cluster CC3 energy : -113.1440413960828266
Iter. 8: Coupled cluster CC3 energy : -113.1440413842685047
Iter. 9: Coupled cluster CC3 energy : -113.1440413582102451
Iter. 10: Coupled cluster CC3 energy : -113.1440413597348140
CC3 energy converged to within 0.10D-07 is -113.144041359735
Final 2-norm of the CC vector function: 2.64191573D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7589252465
Total RSTAR energy: -113.1278514837
Total CC3 energy: -113.1440413597
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.503112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4606429419 12.5347320758
2 0.4750134415 12.9257732628
3 0.4976113277 13.5406930265
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.683398417828386
@@ 1 2 -112.669027918187197
@@ 1 3 -112.646430031991201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6468 %
Double Excitation Contribution : 7.3532 %
||T1||/||T2|| : 3.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.941508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077648 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068085 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058766 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093719 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058766 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054234
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2168 %
Double Excitation Contribution : 6.7832 %
||T1||/||T2|| : 3.7071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.594707 |
| 2 2 | 2 1 | 167 | | 0.309129 |
| 3 3 | 1 1 | 197 | | 0.594707 |
| 3 3 | 2 1 | 198 | | -0.309129 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.059608 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061460 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059608 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061460 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.065597 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.065597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0862 %
Double Excitation Contribution : 5.9138 %
||T1||/||T2|| : 3.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.946098 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065400 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.093307 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.067059 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063643 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193996
Printed all double excitations greater than 0.048636
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= 0.497611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460659 12.535163
2 0.475020 12.925963
3 0.497627 13.541123
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.646414226676413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6468 %
Double Excitation Contribution : 7.3532 %
||T1||/||T2|| : 3.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.941508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077648 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068081 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058766 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093719 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058766 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192506
Printed all double excitations greater than 0.054233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2168 %
Double Excitation Contribution : 6.7832 %
||T1||/||T2|| : 3.7071
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.594707 |
| 2 2 | 2 1 | 167 | | 0.309129 |
| 3 3 | 1 1 | 197 | | 0.594707 |
| 3 3 | 2 1 | 198 | | -0.309129 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.059608 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061460 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059608 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061460 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.065597 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.065597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193098
Printed all double excitations greater than 0.052089
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0879 %
Double Excitation Contribution : 5.9121 %
||T1||/||T2|| : 3.9893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.946106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.065386 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.093293 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.067063 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063630 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.193998
Printed all double excitations greater than 0.048630
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= 0.475020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460754 12.537764
2 0.475073 12.927401
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.668968101476182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6627 %
Double Excitation Contribution : 7.3373 %
||T1||/||T2|| : 3.5537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.941582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077480 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068007 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058712 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093592 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058712 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192523
Printed all double excitations greater than 0.054175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2317 %
Double Excitation Contribution : 6.7683 %
||T1||/||T2|| : 3.7114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.594741 |
| 2 2 | 2 1 | 167 | | 0.309194 |
| 3 3 | 1 1 | 197 | | 0.594741 |
| 3 3 | 2 1 | 198 | | -0.309194 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.059525 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.061389 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.059525 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.061389 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.065482 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.065482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193113
Printed all double excitations greater than 0.052032
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460754
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460810 12.539290
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.683230904813868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6695 %
Double Excitation Contribution : 7.3305 %
||T1||/||T2|| : 3.5555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.941610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.077413 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.067976 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.058688 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.093540 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | -0.058688 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.093540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.192530
Printed all double excitations greater than 0.054150
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.443231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4105446151 11.1714872581
2 0.4328705625 11.7790071892
3 0.4436927669 12.0734943510
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.733496744587853
@@ 1 2 -112.711170797239248
@@ 1 3 -112.700348592846979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8687 %
Double Excitation Contribution (+/-): 0.4296 % / 0.7017 %
||T1||/||T2|| : 9.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.575981 |
| 2 2 | 2 1 | 167 | | -0.328837 |
| 3 3 | 1 1 | 197 | | 0.575981 |
| 3 3 | 2 1 | 198 | | -0.328837 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4371 %
Double Excitation Contribution (+/-): 0.3256 % / 1.2374 %
||T1||/||T2|| : 7.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.887515 |
| 1 1 | 2 3 | 112 | | 0.357450 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038388 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7110 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0905 %
||T1||/||T2|| : 8.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.599653 |
| 2 2 | 2 1 | 167 | | 0.323422 |
| 3 3 | 1 1 | 197 | | 0.599653 |
| 3 3 | 2 1 | 198 | | -0.323422 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.043189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022706
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= 0.443693
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410545 11.171497
2 0.432870 11.778985
3 0.443693 12.073502
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.700348326946724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8687 %
Double Excitation Contribution (+/-): 0.4296 % / 0.7017 %
||T1||/||T2|| : 9.3485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.575980 |
| 2 2 | 2 1 | 167 | | -0.328837 |
| 3 3 | 1 1 | 197 | | 0.575980 |
| 3 3 | 2 1 | 198 | | -0.328837 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4371 %
Double Excitation Contribution (+/-): 0.3256 % / 1.2374 %
||T1||/||T2|| : 7.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.887514 |
| 1 1 | 2 3 | 112 | | 0.357448 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038388 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7110 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0905 %
||T1||/||T2|| : 8.7511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.599653 |
| 2 2 | 2 1 | 167 | | 0.323422 |
| 3 3 | 1 1 | 197 | | 0.599653 |
| 3 3 | 2 1 | 198 | | -0.323422 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.043189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022706
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= 0.432870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410537 11.171270
2 0.432889 11.779500
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.711152690162663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8688 %
Double Excitation Contribution (+/-): 0.4296 % / 0.7016 %
||T1||/||T2|| : 9.3487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.576003 |
| 2 2 | 2 1 | 167 | | -0.328841 |
| 3 3 | 1 1 | 197 | | 0.576003 |
| 3 3 | 2 1 | 198 | | -0.328841 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198866
Printed all double excitations greater than 0.021272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4370 %
Double Excitation Contribution (+/-): 0.3255 % / 1.2375 %
||T1||/||T2|| : 7.9360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.887547 |
| 1 1 | 2 3 | 112 | | 0.357489 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038392 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.198431
Printed all double excitations greater than 0.025004
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410561 11.171929
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 -112.733480519841081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8707 %
Double Excitation Contribution (+/-): 0.4285 % / 0.7007 %
||T1||/||T2|| : 9.3570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.576013 |
| 2 2 | 2 1 | 167 | | -0.328855 |
| 3 3 | 1 1 | 197 | | 0.576013 |
| 3 3 | 2 1 | 198 | | -0.328855 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | 0.032767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.198868
Printed all double excitations greater than 0.021253
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.569027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585652250 9.7570561023
2 0.5198158892 14.1449098795
3 0.5638104962 15.3420640340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.785476134715466
@@ 2 2 -112.624225470533872
@@ 2 3 -112.580230863525287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3023 %
Double Excitation Contribution : 6.6977 %
||T1||/||T2|| : 3.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.886520 |
| 2 1 | 2 3 | 64 | | -0.320246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058595 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053021 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053238 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.086574 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193186
Printed all double excitations greater than 0.051760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4096 %
Double Excitation Contribution : 6.5904 %
||T1||/||T2|| : 3.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.339516 |
| 2 1 | 2 3 | 64 | | 0.867379 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100148 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.054143 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.068711 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193297
Printed all double excitations greater than 0.051343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4419 %
Double Excitation Contribution : 11.5581 %
||T1||/||T2|| : 2.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.811068 |
| 2 1 | 2 2 | 33 | | 0.356798 |
| 2 1 | 2 3 | 64 | | -0.234897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.085865 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.071828 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.105667 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.112521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.188087
Printed all double excitations greater than 0.067995
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= 0.563810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358580 9.757467
2 0.519831 14.145316
3 0.563823 15.342408
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.580218224598340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3025 %
Double Excitation Contribution : 6.6975 %
||T1||/||T2|| : 3.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.886510 |
| 2 1 | 2 3 | 64 | | -0.320262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058594 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053020 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053237 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.086574 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.193186
Printed all double excitations greater than 0.051759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4098 %
Double Excitation Contribution : 6.5902 %
||T1||/||T2|| : 3.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.339527 |
| 2 1 | 2 3 | 64 | | 0.867373 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100149 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.054143 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.068713 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193297
Printed all double excitations greater than 0.051343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4484 %
Double Excitation Contribution : 11.5516 %
||T1||/||T2|| : 2.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.811096 |
| 2 1 | 2 2 | 33 | | 0.356801 |
| 2 1 | 2 3 | 64 | | -0.234943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.085815 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.071817 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.105645 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.112466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.188094
Printed all double excitations greater than 0.067975
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= 0.519831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358720 9.761272
2 0.519980 14.149382
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= 0.519980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358720 9.761261
2 0.519980 14.149371
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.624061528135414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3217 %
Double Excitation Contribution : 6.6783 %
||T1||/||T2|| : 3.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.886522 |
| 2 1 | 2 3 | 64 | | -0.320441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058397 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052946 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053108 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.086430 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193206
Printed all double excitations greater than 0.051685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4380 %
Double Excitation Contribution : 6.5620 %
||T1||/||T2|| : 3.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.339774 |
| 2 1 | 2 3 | 64 | | 0.867386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.069981 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099886 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058572 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.053970 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.068553 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.051408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051233
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359191 9.774097
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359190 9.774066
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.784851031415016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3873 %
Double Excitation Contribution : 6.6127 %
||T1||/||T2|| : 3.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.886569 |
| 2 1 | 2 3 | 64 | | -0.320953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057837 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052745 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.052695 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.085840 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.061326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193274
Printed all double excitations greater than 0.051430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.517791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727677193 7.4223872089
2 0.5043003531 13.7227106658
3 0.5158793337 14.0377907563
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.871273640474413
@@ 2 2 -112.639741006619673
@@ 2 3 -112.628162025997810
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9078 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9140 %
||T1||/||T2|| : 9.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.853920 |
| 2 1 | 2 3 | 64 | | -0.471862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027983 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2037 %
Double Excitation Contribution (+/-): 0.2877 % / 1.5085 %
||T1||/||T2|| : 7.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.473547 |
| 2 1 | 2 3 | 64 | | 0.843914 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027003 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.027217 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.050021 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033666 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4934 %
Double Excitation Contribution (+/-): 0.4964 % / 2.0101 %
||T1||/||T2|| : 6.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.836902 |
| 2 1 | 2 2 | 33 | | 0.453798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.044153 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.035583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
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= 0.515879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272771 7.422488
2 0.504303 13.722785
3 0.515871 14.037570
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.628170122301796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9078 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9140 %
||T1||/||T2|| : 9.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.853919 |
| 2 1 | 2 3 | 64 | | -0.471864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027983 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.2877 % / 1.5085 %
||T1||/||T2|| : 7.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.473539 |
| 2 1 | 2 3 | 64 | | 0.843902 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027000 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.027218 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.050020 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033666 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4934 %
Double Excitation Contribution (+/-): 0.4964 % / 2.0101 %
||T1||/||T2|| : 6.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.836890 |
| 2 1 | 2 2 | 33 | | 0.453793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.044152 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.035582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
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= 0.504303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272794 7.423094
2 0.504319 13.723231
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.639721866801821
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9078 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9140 %
||T1||/||T2|| : 9.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.853914 |
| 2 1 | 2 3 | 64 | | -0.471873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027982 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.2877 % / 1.5085 %
||T1||/||T2|| : 7.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.473529 |
| 2 1 | 2 3 | 64 | | 0.843908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.027000 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | (-) 14499 | -0.027218 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | -0.050019 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033666 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.032962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026805
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273390 7.439324
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273389 7.439298
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.870652176914462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.1765 % / 0.9026 %
||T1||/||T2|| : 9.5746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.853754 |
| 2 1 | 2 3 | 64 | | -0.472230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023073 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020965 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.027717 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.025020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.569027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3585652250 9.7570561023
2 0.5198158892 14.1449098795
3 0.5638104962 15.3420640340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.785476134715452
@@ 3 2 -112.624225470533801
@@ 3 3 -112.580230863525273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3023 %
Double Excitation Contribution : 6.6977 %
||T1||/||T2|| : 3.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.886520 |
| 3 1 | 2 3 | 64 | | -0.320246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058595 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053021 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.086574 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061890 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193186
Printed all double excitations greater than 0.051760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4096 %
Double Excitation Contribution : 6.5904 %
||T1||/||T2|| : 3.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.339516 |
| 3 1 | 2 3 | 64 | | 0.867379 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100148 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051529 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.068711 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.054143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193297
Printed all double excitations greater than 0.051343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4419 %
Double Excitation Contribution : 11.5581 %
||T1||/||T2|| : 2.7662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.811068 |
| 3 1 | 2 2 | 33 | | 0.356798 |
| 3 1 | 2 3 | 64 | | -0.234897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.112521 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.105667 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.071828 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.085865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.188087
Printed all double excitations greater than 0.067995
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= 0.563810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358580 9.757467
2 0.519831 14.145316
3 0.563823 15.342408
Converged root to diff. -0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.580218224598326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3025 %
Double Excitation Contribution : 6.6975 %
||T1||/||T2|| : 3.7324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.886510 |
| 3 1 | 2 3 | 64 | | -0.320262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058594 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053020 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.086574 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061890 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.193186
Printed all double excitations greater than 0.051759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4098 %
Double Excitation Contribution : 6.5902 %
||T1||/||T2|| : 3.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.339527 |
| 3 1 | 2 3 | 64 | | 0.867373 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.070283 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.100149 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058602 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051530 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.068713 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.054143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.193297
Printed all double excitations greater than 0.051343
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4484 %
Double Excitation Contribution : 11.5516 %
||T1||/||T2|| : 2.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.811096 |
| 3 1 | 2 2 | 33 | | 0.356801 |
| 3 1 | 2 3 | 64 | | -0.234943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.112466 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.105645 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.071817 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.085815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.188094
Printed all double excitations greater than 0.067975
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= 0.519831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358720 9.761272
2 0.519980 14.149382
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= 0.519980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358720 9.761261
2 0.519980 14.149371
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.624061528135343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3217 %
Double Excitation Contribution : 6.6783 %
||T1||/||T2|| : 3.7382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.886522 |
| 3 1 | 2 3 | 64 | | -0.320441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.058397 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052946 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.086430 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061770 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193206
Printed all double excitations greater than 0.051685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4380 %
Double Excitation Contribution : 6.5620 %
||T1||/||T2|| : 3.7735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.339774 |
| 3 1 | 2 3 | 64 | | 0.867386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.069981 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.099886 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.058572 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.051408 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.068553 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.053970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.193327
Printed all double excitations greater than 0.051233
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359191 9.774097
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359191
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359190 9.774066
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.784851031415002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3873 %
Double Excitation Contribution : 6.6127 %
||T1||/||T2|| : 3.7580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.886569 |
| 3 1 | 2 3 | 64 | | -0.320953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.057837 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.052745 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.085840 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.061326 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | 14241 | 0.052695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193274
Printed all double excitations greater than 0.051430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.517791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2727677193 7.4223872089
2 0.5043003531 13.7227106658
3 0.5158793337 14.0377907563
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.871273640474399
@@ 3 2 -112.639741006619602
@@ 3 3 -112.628162025997796
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9078 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9140 %
||T1||/||T2|| : 9.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.853920 |
| 3 1 | 2 3 | 64 | | -0.471862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027983 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2037 %
Double Excitation Contribution (+/-): 0.2877 % / 1.5085 %
||T1||/||T2|| : 7.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.473547 |
| 3 1 | 2 3 | 64 | | 0.843914 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.050021 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.027217 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027003 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033666 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4934 %
Double Excitation Contribution (+/-): 0.4964 % / 2.0101 %
||T1||/||T2|| : 6.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.836902 |
| 3 1 | 2 2 | 33 | | 0.453798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035583 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.044153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
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= 0.515879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272771 7.422488
2 0.504303 13.722785
3 0.515871 14.037570
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.628170122301782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9078 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9140 %
||T1||/||T2|| : 9.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.853919 |
| 3 1 | 2 3 | 64 | | -0.471864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027983 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020902
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.2877 % / 1.5085 %
||T1||/||T2|| : 7.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.473539 |
| 3 1 | 2 3 | 64 | | 0.843902 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.050020 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.027218 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027000 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033666 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4934 %
Double Excitation Contribution (+/-): 0.4964 % / 2.0101 %
||T1||/||T2|| : 6.2366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.836890 |
| 3 1 | 2 2 | 33 | | 0.453793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.035582 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.044152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
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= 0.504303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.272794 7.423094
2 0.504319 13.723231
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.639721866801764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9078 %
Double Excitation Contribution (+/-): 0.1781 % / 0.9140 %
||T1||/||T2|| : 9.5163
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.853914 |
| 3 1 | 2 3 | 64 | | -0.471873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023355 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.021118 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027982 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2038 %
Double Excitation Contribution (+/-): 0.2877 % / 1.5085 %
||T1||/||T2|| : 7.3940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.473529 |
| 3 1 | 2 3 | 64 | | 0.843908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | -0.050019 |
| 3 1 1 1 | 5 34 2 2 | 36 89 | (-) 14468 | -0.027218 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.027000 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033666 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.032962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026805
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.272794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273390 7.439324
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273389 7.439298
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.870652176914447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9209 %
Double Excitation Contribution (+/-): 0.1765 % / 0.9026 %
||T1||/||T2|| : 9.5746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.853754 |
| 3 1 | 2 3 | 64 | | -0.472230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023073 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.020965 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.027717 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | -0.025020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198918
Printed all double excitations greater than 0.020776
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.684522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4707882830 12.8108008492
2 0.4745993800 12.9145060747
3 0.6814105767 18.5421250086
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.673253076772426
@@ 4 2 -112.669441979747162
@@ 4 3 -112.462630782987688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7234 %
Double Excitation Contribution : 5.2766 %
||T1||/||T2|| : 4.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.596111 |
| 2 3 | 2 1 | 81 | | 0.312962 |
| 3 2 | 1 1 | 49 | | 0.596111 |
| 3 2 | 2 1 | 50 | | -0.312962 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.052763 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052763 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.052763 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.052763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6841 %
Double Excitation Contribution : 8.3159 %
||T1||/||T2|| : 3.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.589838 |
| 2 3 | 2 1 | 81 | | -0.306403 |
| 3 2 | 1 1 | 49 | | 0.589838 |
| 3 2 | 2 1 | 50 | | -0.306403 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.104486 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.066053 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.066053 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.064545 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.064545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5346 %
Double Excitation Contribution : 8.4654 %
||T1||/||T2|| : 3.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.317912 |
| 2 3 | 2 1 | 81 | | 0.581447 |
| 3 2 | 1 1 | 49 | | 0.317912 |
| 3 2 | 2 1 | 50 | | 0.581446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.086577 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.062729 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.062730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058191
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= 0.681411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.470792 12.810905
2 0.474606 12.914685
3 0.681412 18.542152
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.462629780658588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7234 %
Double Excitation Contribution : 5.2766 %
||T1||/||T2|| : 4.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.596111 |
| 2 3 | 2 1 | 81 | | 0.312962 |
| 3 2 | 1 1 | 49 | | 0.596111 |
| 3 2 | 2 1 | 50 | | -0.312962 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.052763 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.052763 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.052763 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.052763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.194652
Printed all double excitations greater than 0.045942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6841 %
Double Excitation Contribution : 8.3159 %
||T1||/||T2|| : 3.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.589839 |
| 2 3 | 2 1 | 81 | | -0.306402 |
| 3 2 | 1 1 | 49 | | 0.589839 |
| 3 2 | 2 1 | 50 | | -0.306402 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.104486 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.066053 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.066053 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.064545 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.064545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.191504
Printed all double excitations greater than 0.057675
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.5422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5345 %
Double Excitation Contribution : 8.4655 %
||T1||/||T2|| : 3.2883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.317903 |
| 2 3 | 2 1 | 81 | | 0.581452 |
| 3 2 | 1 1 | 49 | | 0.317902 |
| 3 2 | 2 1 | 50 | | 0.581451 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.086577 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | 0.062730 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | 0.062730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.191347
Printed all double excitations greater than 0.058191
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= 0.474606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471098 12.819225
2 0.475074 12.927427
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= 0.475074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471097 12.819210
2 0.475073 12.927404
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.668967994448494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8068 %
Double Excitation Contribution : 5.1932 %
||T1||/||T2|| : 4.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.596358 |
| 2 3 | 2 1 | 81 | | 0.313207 |
| 3 2 | 1 1 | 49 | | 0.596358 |
| 3 2 | 2 1 | 50 | | -0.313207 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051995 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051995 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051995 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8501 %
Double Excitation Contribution : 8.1499 %
||T1||/||T2|| : 3.3571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.590312 |
| 2 3 | 2 1 | 81 | | -0.306903 |
| 3 2 | 1 1 | 49 | | 0.590312 |
| 3 2 | 2 1 | 50 | | -0.306903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.102167 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.064978 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.064978 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.063777 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.063777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.191677
Printed all double excitations greater than 0.057096
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.471102 12.819332
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.672939562997840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8068 %
Double Excitation Contribution : 5.1932 %
||T1||/||T2|| : 4.2727
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.596358 |
| 2 3 | 2 1 | 81 | | 0.313207 |
| 3 2 | 1 1 | 49 | | 0.596358 |
| 3 2 | 2 1 | 50 | | -0.313207 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.051995 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.051995 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.051995 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.051995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.194738
Printed all double excitations greater than 0.045577
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.680844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4434979655 12.0681935352
2 0.4634804126 12.6119435819
3 0.6783893187 18.4599123951
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.700543394249181
@@ 4 2 -112.680560947102748
@@ 4 3 -112.465652041035540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.2009 % / 1.1104 %
||T1||/||T2|| : 8.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.599672 |
| 2 3 | 2 1 | 81 | | -0.323139 |
| 3 2 | 1 1 | 49 | | 0.599672 |
| 3 2 | 2 1 | 50 | | -0.323139 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025476 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6890 %
Double Excitation Contribution (+/-): 0.2346 % / 2.0763 %
||T1||/||T2|| : 6.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.605613 |
| 2 3 | 2 1 | 81 | | 0.316163 |
| 3 2 | 1 1 | 49 | | 0.605613 |
| 3 2 | 2 1 | 50 | | -0.316163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.054924 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034839 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034839 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.031951 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.031951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5685 %
Double Excitation Contribution (+/-): 0.4013 % / 2.0302 %
||T1||/||T2|| : 6.3346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.324691 |
| 2 3 | 2 1 | 81 | | 0.607942 |
| 3 2 | 1 1 | 49 | | 0.324692 |
| 3 2 | 2 1 | 50 | | 0.607944 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.036451 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.036451 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.031896 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.031896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031187
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= 0.678389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443496 12.068144
2 0.463480 12.611932
3 0.678391 18.459953
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.465650540810884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.2009 % / 1.1104 %
||T1||/||T2|| : 8.6750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.599671 |
| 2 3 | 2 1 | 81 | | -0.323142 |
| 3 2 | 1 1 | 49 | | 0.599671 |
| 3 2 | 2 1 | 50 | | -0.323142 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025476 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6890 %
Double Excitation Contribution (+/-): 0.2346 % / 2.0763 %
||T1||/||T2|| : 6.5017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.605613 |
| 2 3 | 2 1 | 81 | | 0.316163 |
| 3 2 | 1 1 | 49 | | 0.605613 |
| 3 2 | 2 1 | 50 | | -0.316163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.054924 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034839 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034839 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.031951 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.031951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197676
Printed all double excitations greater than 0.030404
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5691 %
Double Excitation Contribution (+/-): 0.4012 % / 2.0297 %
||T1||/||T2|| : 6.3354
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.324694 |
| 2 3 | 2 1 | 81 | | 0.607942 |
| 3 2 | 1 1 | 49 | | 0.324695 |
| 3 2 | 2 1 | 50 | | 0.607944 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.036449 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.036450 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | -0.031891 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | -0.031891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197554
Printed all double excitations greater than 0.031183
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= 0.463480
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443676 12.073033
2 0.463966 12.625157
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= 0.463966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443676 12.073041
2 0.463966 12.625159
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.680075302381766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7094 %
Double Excitation Contribution (+/-): 0.1987 % / 1.0919 %
||T1||/||T2|| : 8.7455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.599682 |
| 2 3 | 2 1 | 81 | | -0.323350 |
| 3 2 | 1 1 | 49 | | 0.599682 |
| 3 2 | 2 1 | 50 | | -0.323350 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025077 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7424 %
Double Excitation Contribution (+/-): 0.2315 % / 2.0261 %
||T1||/||T2|| : 6.5798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.605689 |
| 2 3 | 2 1 | 81 | | 0.316518 |
| 3 2 | 1 1 | 49 | | 0.605689 |
| 3 2 | 2 1 | 50 | | -0.316518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053548 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.034183 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.034183 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.031506 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.031506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197729
Printed all double excitations greater than 0.030051
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443693 12.073503
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.700348264375904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7108 %
Double Excitation Contribution (+/-): 0.1985 % / 1.0907 %
||T1||/||T2|| : 8.7503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.599684 |
| 2 3 | 2 1 | 81 | | -0.323365 |
| 3 2 | 1 1 | 49 | | 0.599684 |
| 3 2 | 2 1 | 50 | | -0.323365 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.025052 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.025052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198707
Printed all double excitations greater than 0.022708
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7589252465
Total MP2 energy: -113.1240456558
Total CC2 energy: -113.1286061201
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4682240 | 12.74102 | 102763.285 | 95.92 |
| ^1A1 | 2 | 0.4909327 | 13.35896 | 107747.278 | 96.86 |
| ^1A1 | 3 | 0.5055468 | 13.75663 | 110954.706 | 96.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4190172 | 11.40204 | 91963.648 | 99.22 |
| ^3A1 | 2 | 0.4388371 | 11.94136 | 96313.603 | 99.06 |
| ^3A1 | 3 | 0.4517969 | 12.29402 | 99157.948 | 99.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3654767 | 9.94513 | 80212.859 | 96.36 |
| ^1B1 | 2 | 0.5264437 | 14.32526 | 115541.033 | 96.34 |
| ^1B1 | 3 | 0.5668406 | 15.42452 | 124407.123 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2764267 | 7.52195 | 60668.651 | 99.36 |
| ^3B1 | 2 | 0.5105430 | 13.89258 | 112051.231 | 98.85 |
| ^3B1 | 3 | 0.5169159 | 14.06600 | 113449.925 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3654767 | 9.94513 | 80212.859 | 96.36 |
| ^1B2 | 2 | 0.5264437 | 14.32526 | 115541.033 | 96.34 |
| ^1B2 | 3 | 0.5668406 | 15.42452 | 124407.123 | 94.24 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2764267 | 7.52195 | 60668.651 | 99.36 |
| ^3B2 | 2 | 0.5105430 | 13.89258 | 112051.231 | 98.85 |
| ^3B2 | 3 | 0.5169159 | 14.06600 | 113449.925 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4802754 | 13.06896 | 105408.266 | 96.82 |
| ^1A2 | 2 | 0.4909324 | 13.35895 | 107747.201 | 96.32 |
| ^1A2 | 3 | 0.6883275 | 18.73034 | 151070.426 | 95.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4517967 | 12.29401 | 99157.915 | 99.13 |
| ^3A2 | 2 | 0.4796601 | 13.05221 | 105273.218 | 98.90 |
| ^3A2 | 3 | 0.6845617 | 18.62787 | 150243.925 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6603821358
2 ^1A1 -112.6376733950
3 ^1A1 -112.6230592789
1 ^3A1 -112.7095889038
2 ^3A1 -112.6897690506
3 ^3A1 -112.6768092601
1 ^1B1 -112.7631294408
2 ^1B1 -112.6021624315
3 ^1B1 -112.5617655525
1 ^3B1 -112.8521794042
2 ^3B1 -112.6180631411
3 ^3B1 -112.6116902228
1 ^1B2 -112.7631294408
2 ^1B2 -112.6021624315
3 ^1B2 -112.5617655525
1 ^3B2 -112.8521794042
2 ^3B2 -112.6180631411
3 ^3B2 -112.6116902228
1 ^1A2 -112.6483307169
2 ^1A2 -112.6376737439
3 ^1A2 -112.4402786068
1 ^3A2 -112.6768094101
2 ^3A2 -112.6489460416
3 ^3A2 -112.4440444204
Total SCF energy: -112.7589252465
Total RSTAR energy: -113.1286061201
Total CCSD energy: -113.1278514837
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4676720 | 12.72600 | 102642.131 | 94.14 |
| ^1A1 | 2 | 0.4773484 | 12.98931 | 104765.870 | 94.54 |
| ^1A1 | 3 | 0.5031121 | 13.69038 | 110420.351 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4090248 | 11.13013 | 89770.562 | 99.07 |
| ^3A1 | 2 | 0.4388937 | 11.94291 | 96326.042 | 98.75 |
| ^3A1 | 3 | 0.4432311 | 12.06093 | 97277.992 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3625914 | 9.86661 | 79579.618 | 94.63 |
| ^1B1 | 2 | 0.5257743 | 14.30705 | 115394.130 | 94.83 |
| ^1B1 | 3 | 0.5690267 | 15.48400 | 124886.927 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2751017 | 7.48590 | 60377.834 | 99.12 |
| ^3B1 | 2 | 0.5096973 | 13.86957 | 111865.615 | 98.57 |
| ^3B1 | 3 | 0.5177907 | 14.08980 | 113641.917 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3625914 | 9.86661 | 79579.618 | 94.63 |
| ^1B2 | 2 | 0.5257743 | 14.30705 | 115394.130 | 94.83 |
| ^1B2 | 3 | 0.5690267 | 15.48400 | 124886.927 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2751017 | 7.48590 | 60377.834 | 99.12 |
| ^3B2 | 2 | 0.5096973 | 13.86957 | 111865.615 | 98.57 |
| ^3B2 | 3 | 0.5177907 | 14.08980 | 113641.917 | 98.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4724782 | 12.85679 | 103696.987 | 95.76 |
| ^1A2 | 2 | 0.4773489 | 12.98933 | 104765.983 | 93.51 |
| ^1A2 | 3 | 0.6845218 | 18.62678 | 150235.159 | 94.07 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4432294 | 12.06089 | 97277.618 | 98.94 |
| ^3A2 | 2 | 0.4662254 | 12.68664 | 102324.651 | 98.25 |
| ^3A2 | 3 | 0.6808439 | 18.52670 | 149427.956 | 98.26 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6601795204
2 ^1A1 -112.6505030528
3 ^1A1 -112.6247393420
1 ^3A1 -112.7188267019
2 ^3A1 -112.6889577397
3 ^3A1 -112.6846203361
1 ^1B1 -112.7652600623
2 ^1B1 -112.6020771354
3 ^1B1 -112.5588247686
1 ^3B1 -112.8527498271
2 ^3B1 -112.6181542315
3 ^3B1 -112.6100608064
1 ^1B2 -112.7652600623
2 ^1B2 -112.6020771354
3 ^1B2 -112.5588247686
1 ^3B2 -112.8527498271
2 ^3B2 -112.6181542315
3 ^3B2 -112.6100608064
1 ^1A2 -112.6553732425
2 ^1A2 -112.6505025356
3 ^1A2 -112.4433297271
1 ^3A2 -112.6846220408
2 ^3A2 -112.6616260647
3 ^3A2 -112.4470076118
Total SCF energy: -112.7589252465
Total RSTAR energy: -113.1278514837
Total CC3 energy: -113.1440413597
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4608105 | 12.53929 | 101136.204 | 92.67 |
| ^1A1 | 2 | 0.4750733 | 12.92740 | 104266.527 | 93.23 |
| ^1A1 | 3 | 0.4976271 | 13.54112 | 109216.531 | 94.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4105608 | 11.17193 | 90107.688 | 98.87 |
| ^3A1 | 2 | 0.4328887 | 11.77950 | 95008.080 | 98.44 |
| ^3A1 | 3 | 0.4436930 | 12.07350 | 97379.364 | 98.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3591903 | 9.77407 | 78833.164 | 93.39 |
| ^1B1 | 2 | 0.5199798 | 14.14937 | 114122.381 | 93.44 |
| ^1B1 | 3 | 0.5638231 | 15.34241 | 123744.874 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2733892 | 7.43930 | 60001.990 | 98.92 |
| ^3B1 | 2 | 0.5043195 | 13.72323 | 110685.334 | 98.20 |
| ^3B1 | 3 | 0.5158712 | 14.03757 | 113220.649 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3591903 | 9.77407 | 78833.164 | 93.39 |
| ^1B2 | 2 | 0.5199798 | 14.14937 | 114122.381 | 93.44 |
| ^1B2 | 3 | 0.5638231 | 15.34241 | 123744.874 | 88.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2733892 | 7.43930 | 60001.990 | 98.92 |
| ^3B2 | 2 | 0.5043195 | 13.72323 | 110685.334 | 98.20 |
| ^3B2 | 3 | 0.5158712 | 14.03757 | 113220.649 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4711018 | 12.81933 | 103394.892 | 94.81 |
| ^1A2 | 2 | 0.4750734 | 12.92740 | 104266.551 | 91.85 |
| ^1A2 | 3 | 0.6814116 | 18.54215 | 149552.554 | 91.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4436931 | 12.07350 | 97379.378 | 98.71 |
| ^3A2 | 2 | 0.4639661 | 12.62516 | 101828.778 | 97.74 |
| ^3A2 | 3 | 0.6783908 | 18.45995 | 148889.574 | 97.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.6832309048
2 ^1A1 -112.6689681015
3 ^1A1 -112.6464142267
1 ^3A1 -112.7334805198
2 ^3A1 -112.7111526902
3 ^3A1 -112.7003483269
1 ^1B1 -112.7848510314
2 ^1B1 -112.6240615281
3 ^1B1 -112.5802182246
1 ^3B1 -112.8706521769
2 ^3B1 -112.6397218668
3 ^3B1 -112.6281701223
1 ^1B2 -112.7848510314
2 ^1B2 -112.6240615281
3 ^1B2 -112.5802182246
1 ^3B2 -112.8706521769
2 ^3B2 -112.6397218668
3 ^3B2 -112.6281701223
1 ^1A2 -112.6729395630
2 ^1A2 -112.6689679944
3 ^1A2 -112.4626297807
1 ^3A2 -112.7003482644
2 ^3A2 -112.6800753024
3 ^3A2 -112.4656505408
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39285.243 10021.972
Date and time (Linux) : Wed Jan 22 18:04:16 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 10 hours 54 minutes 52 seconds
Total wall time used in DALTON: 2 hours 47 minutes 4 seconds
Date and time (Linux) : Wed Jan 22 18:04:16 2020
Host name : nazare053.cluster
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