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BSE-PES/Data/diatomics/CO/QZ/co_co-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:03:01 2020
Host name : nazare050.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.300
*******************************************************************
*********** 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 0.98589333 Isotope 1
6 : 0.00000000 0.00000000 -1.31410667 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 -1.3141066690
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
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 : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.156451 0.000000 1.000000 0.000000
IC 10.156451 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 49759.41 MHz ( 1.659795 cm-1)
@ Nuclear repulsion energy : 20.869565217391 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 0.00250663 0.00637123 0.02125213
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 3.66 seconds
Total CPU time used in HERMIT: 3.92 seconds
Total wall time used in HERMIT: 1.21 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
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
-0.162842
Huckel EWMO eigenvalues for symmetry : 2
-0.700707 -0.322393
Huckel EWMO eigenvalues for symmetry : 3
-0.700707 -0.322393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:03:02 2020
Host name : nazare050.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.61 seconds
@ 1 -112.520769536 2.33D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005896
@ MULPOP C 0.42; O -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.747335115 5.28D-01 -2.27D-01 5 1 1 0
Virial theorem: -V/T = 2.004843
@ MULPOP C 0.24; O -0.24;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.759351908 2.54D-01 -1.20D-02 5 1 1 0
Virial theorem: -V/T = 2.002580
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.761988982 1.00D-01 -2.64D-03 5 1 1 0
Virial theorem: -V/T = 2.005617
@ MULPOP C 0.26; O -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.762567496 1.41D-02 -5.79D-04 5 1 1 0
Virial theorem: -V/T = 2.004634
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 6 -112.762594450 5.41D-03 -2.70D-05 5 1 1 0
Virial theorem: -V/T = 2.004663
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 7 -112.762597158 8.25D-04 -2.71D-06 5 1 1 0
Virial theorem: -V/T = 2.004680
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 8 -112.762597258 1.75D-04 -9.97D-08 5 1 1 0
Virial theorem: -V/T = 2.004682
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 9 -112.762597261 1.46D-05 -3.37D-09 5 1 1 0
Virial theorem: -V/T = 2.004682
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 10 -112.762597261 1.89D-06 -3.02D-11 5 1 1 0
Virial theorem: -V/T = 2.004682
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 11 -112.762597261 3.78D-07 -3.69D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.762597261489 3.78D-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 -20.66629598 -11.39897466 -1.46211772 -0.79728904 -0.56268904
0.19529489 0.21769534 0.42343571 0.55965687 0.60965138
0.72121533 0.82375306 1.01711822 1.20954075 1.29092750
1.60892144 1.71807108 1.88056467 2.03464722 2.11132061
2.12548482 2.53129817 3.02428627 3.51537535 3.73822312
2 B1 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529
0.98106869 1.58617165 1.85371893 1.86090200 2.05670755
2.28703437 2.77677856 3.42043294 3.91854993 4.05852278
4.35054113 4.97876818 5.17887484 6.17891193 6.20955909
6.41648986
3 B2 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529
0.98106869 1.58617165 1.85371893 1.86090200 2.05670755
2.28703437 2.77677856 3.42043294 3.91854993 4.05852278
4.35054113 4.97876818 5.17887484 6.17891193 6.20955909
6.41648986
4 A2 0.55965687 1.29092750 1.71807108 2.11132061 3.73822312
3.84036809 4.20048918 5.04128307 5.92252672 6.23864281
7.39954000 9.28224597 10.17872813 11.80652560 12.12110790
21.62224593
E(LUMO) : 0.09792492 au (symmetry 2)
- E(HOMO) : -0.56268904 au (symmetry 1)
------------------------------------------
gap : 0.66061396 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.461 0.936
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.762597261489
@ Nuclear repulsion: 20.869565217391
@ Electronic energy: -133.632162478880
@ Final gradient norm: 0.000000378291
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.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 1.0024 -0.0107 -0.0051 0.0005 0.0114 -0.0028
2 C :s 0.0004 0.0100 0.3986 0.6298 0.5702 -0.1723 0.2830
3 C :s 0.0004 0.0037 0.0120 0.0202 -0.0349 -1.1879 0.8399
4 C :s -0.0034 -0.0126 -0.1146 -0.0506 0.1309 0.8632 1.2320
5 C :s -0.0002 -0.0058 -0.0903 -0.1370 0.2094 6.2959 -1.8125
6 C :pz 0.0003 0.0165 0.2989 0.1447 -0.7127 0.1647 -0.0924
7 C :pz -0.0007 -0.0085 -0.0073 -0.0031 0.0023 -0.1196 0.1410
8 C :pz -0.0005 -0.0107 -0.1156 -0.0544 0.1470 1.3505 0.1940
9 C :pz -0.0001 -0.0041 -0.0683 -0.0591 0.1155 1.3722 2.2552
10 C :dxx -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260
11 C :dyy -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260
12 C :dzz 0.0003 -0.0014 0.0087 0.0069 -0.0036 0.0184 -0.0053
13 C :dxx 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417
14 C :dyy 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417
15 C :dzz -0.0015 0.0055 0.0027 -0.0026 -0.0186 -0.2163 0.1697
16 C :dxx 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699
17 C :dyy 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699
18 C :dzz -0.0001 0.0007 0.0035 0.0073 -0.0040 -0.4377 1.0849
21 C :fzzz 0.0000 0.0003 0.0025 0.0015 -0.0014 -0.0010 0.0136
22 C :fxxz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514
23 C :fyyz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514
24 C :fzzz -0.0002 0.0006 0.0044 0.0009 -0.0045 -0.0295 0.1165
26 C :g500 -0.0001 -0.0004 -0.0007 -0.0001 0.0017 0.0069 -0.0193
31 O :s 1.0019 -0.0002 -0.0093 0.0005 0.0001 -0.0284 -0.0221
32 O :s 0.0075 0.0008 0.8221 -0.4497 -0.0194 -0.3043 -0.2292
33 O :s 0.0003 -0.0006 0.0087 -0.0023 -0.0002 0.3623 0.3444
34 O :s -0.0021 -0.0003 -0.0278 -0.0279 0.0090 0.1710 0.0639
35 O :s -0.0030 0.0015 -0.0722 -0.0885 -0.0388 -4.8110 -5.0549
36 O :pz -0.0095 -0.0006 -0.1989 -0.6757 0.4505 -0.0323 0.0765
37 O :pz 0.0068 0.0000 0.0089 0.0060 -0.0035 -0.0401 -0.1122
38 O :pz -0.0015 -0.0017 -0.0178 0.0313 -0.0028 0.3691 0.7304
39 O :pz 0.0021 -0.0003 0.0339 0.0459 0.0154 0.9240 1.2342
40 O :dxx -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099
41 O :dyy -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099
43 O :dxx 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185
44 O :dyy 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185
45 O :dzz 0.0017 -0.0002 0.0042 0.0096 -0.0043 0.0363 0.0535
46 O :dxx 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170
47 O :dyy 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170
48 O :dzz 0.0011 0.0003 0.0175 0.0096 -0.0093 0.2002 0.1493
52 O :fxxz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497
53 O :fyyz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497
54 O :fzzz 0.0004 -0.0000 0.0012 -0.0023 0.0017 -0.0002 -0.0293
Orbital 8 9 10 11 12 13 14
1 C :s 0.0066 0.0000 -0.0055 -0.0058 0.0566 -0.0049 -0.0066
2 C :s 0.1135 0.0000 0.2163 -0.0845 0.9072 -0.3088 -0.0944
3 C :s -0.0059 0.0000 0.8259 0.1713 -3.6975 0.5116 -0.0410
4 C :s 4.6616 -0.0000 -0.9093 -2.6150 1.9288 -2.0767 8.6133
5 C :s -0.4614 -0.0000 -3.1447 -4.3537 6.3404 -1.5518 1.1498
6 C :pz 0.0998 -0.0000 0.5059 -0.0694 -0.2454 -1.1377 -0.6860
7 C :pz -1.1077 -0.0000 -0.7303 0.7597 0.2281 -0.2877 -5.3481
8 C :pz 7.9317 0.0000 2.4693 -4.5900 -1.8529 0.0999 27.8960
9 C :pz -0.1476 0.0000 -1.9010 -2.1191 -0.6060 -1.4062 1.0045
10 C :dxx 0.0071 -0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149
11 C :dyy 0.0071 0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149
12 C :dzz -0.0209 -0.0000 -0.0675 -0.0134 0.0463 -0.1283 0.0749
13 C :dxx -0.0887 1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839
14 C :dyy -0.0887 -1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839
15 C :dzz 0.3706 0.0000 0.3687 -0.0805 -0.8202 0.8819 -0.1539
16 C :dxx 0.2907 -0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981
17 C :dyy 0.2907 0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981
18 C :dzz 1.4471 0.0000 -0.4699 -0.4538 -2.5685 -1.5810 3.9114
19 C :fxxz -0.0223 0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975
20 C :fyyz -0.0223 -0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975
21 C :fzzz -0.0034 -0.0000 -0.0190 -0.0010 -0.0168 -0.0085 -0.0553
22 C :fxxz -0.6038 -0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425
23 C :fyyz -0.6038 0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425
24 C :fzzz -0.4295 -0.0000 -0.4248 0.2999 0.0414 -0.3309 -2.0728
25 C :g500 0.0038 -0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109
26 C :g500 0.0077 -0.0000 0.0290 -0.0019 0.0296 0.0659 -0.0218
27 C :g500 -0.0109 -0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162
28 C :g500 0.0038 0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109
29 C :g500 -0.0109 0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162
30 C :g500 0.0000 -0.0000 -0.0371 -0.0049 0.0069 -0.0894 0.0809
31 O :s 0.0306 0.0000 0.0064 0.1315 0.0049 0.0011 0.0179
32 O :s -0.0077 0.0000 -0.2520 0.1602 -0.0295 0.1946 0.2041
33 O :s 0.0153 0.0000 -0.2042 -1.7454 -0.2466 -0.1012 0.5677
34 O :s -1.0500 0.0000 0.3480 -2.2393 -0.0596 0.9737 -1.2248
35 O :s -5.0274 -0.0000 3.1007 17.2851 4.6215 4.5870 -17.7776
36 O :pz -0.2061 0.0000 0.3945 -0.0351 0.1451 -0.6898 0.3742
37 O :pz -0.0072 -0.0000 0.2930 0.0051 0.0980 0.8179 -0.8838
38 O :pz 0.6728 -0.0000 -1.5473 -0.3414 -0.6410 -4.1083 5.2139
39 O :pz 3.8391 0.0000 0.2556 -3.4233 -1.7457 0.3016 5.1764
40 O :dxx -0.0059 -0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088
41 O :dyy -0.0059 0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088
42 O :dzz -0.0231 0.0000 0.0014 -0.0481 0.0082 -0.0010 -0.0339
43 O :dxx -0.0171 0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397
44 O :dyy -0.0171 -0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397
45 O :dzz 0.0758 0.0000 -0.0152 -0.1700 -0.0584 0.0056 0.0857
46 O :dxx -0.0344 -0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134
47 O :dyy -0.0344 0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134
48 O :dzz -0.5871 0.0000 -0.0162 -1.4726 -0.0102 -0.1187 -0.3482
49 O :fxxz 0.0052 0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166
50 O :fyyz 0.0052 -0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166
52 O :fxxz 0.0149 0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893
53 O :fyyz 0.0149 -0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893
54 O :fzzz 0.0859 -0.0000 0.1174 -0.0163 0.0161 0.3745 -0.2654
55 O :g500 0.0008 -0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083
56 O :g500 0.0015 0.0000 -0.0053 -0.0395 -0.0073 -0.0023 0.0166
57 O :g500 -0.0085 -0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126
58 O :g500 0.0008 0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083
59 O :g500 -0.0085 0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126
60 O :g500 -0.0142 0.0000 0.0013 -0.0130 0.0073 0.0037 -0.0240
Orbital 15
10 C :dxx -0.0697
11 C :dyy 0.0697
13 C :dxx 0.4031
14 C :dyy -0.4031
16 C :dxx -0.2868
17 C :dyy 0.2868
22 C :fxxz 0.0730
23 C :fyyz -0.0730
25 C :g500 -0.0342
27 C :g500 -0.0398
28 C :g500 0.0342
29 C :g500 0.0398
40 O :dxx 0.0383
41 O :dyy -0.0383
43 O :dxx -0.1148
44 O :dyy 0.1148
46 O :dxx 0.5273
47 O :dyy -0.5273
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055
2 C :px 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791
3 C :px 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152
4 C :px 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587
5 C :dxz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757
6 C :dxz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373
7 C :dxz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047
8 C :fxxx -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
9 C :fxyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
10 C :fxzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088
11 C :fxxx -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
12 C :fxyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
13 C :fxzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473
14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028
17 O :px -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743
18 O :px 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115
19 O :px -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101
20 O :px 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552
21 O :dxz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604
22 O :dxz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374
23 O :dxz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639
24 O :fxxx -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
25 O :fxyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
26 O :fxzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003
27 O :fxxx 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
28 O :fxyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
29 O :fxzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729
32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200
Orbital 8 9 10 11
1 C :px 0.1001 0.0000 0.0461 1.0156
2 C :px -0.0077 0.0000 -0.1577 -2.5491
3 C :px 0.3941 -0.0000 0.4119 11.6951
4 C :px 0.1625 -0.0000 -0.5513 -1.2974
5 C :dxz -0.7447 -0.0000 -0.5641 0.0921
6 C :dxz 4.5640 0.0000 3.4081 -0.5135
7 C :dxz -0.7649 0.0000 -1.0045 0.0561
8 C :fxxx -0.0082 0.0232 -0.0093 -0.0941
9 C :fxyy -0.0082 -0.0696 -0.0093 -0.0941
10 C :fxzz 0.0084 -0.0000 0.0302 -0.1062
11 C :fxxx -0.0626 -0.2138 0.0948 -1.7050
12 C :fxyy -0.0626 0.6414 0.0948 -1.7050
13 C :fxzz -0.0563 0.0000 -0.6749 -1.6949
14 C :g500 -0.3835 -0.0012 -0.2812 0.0425
15 C :g500 -0.3835 0.0035 -0.2812 0.0425
16 C :g500 -0.3830 -0.0000 -0.3252 0.0313
17 O :px -0.6086 -0.0000 0.3178 0.1085
18 O :px -2.9887 0.0000 2.1131 0.5511
19 O :px 10.8996 -0.0000 -7.4188 -1.8635
20 O :px -1.0766 0.0000 1.2829 0.1952
21 O :dxz 0.0161 0.0000 0.0227 0.0004
22 O :dxz -0.0788 -0.0000 -0.0812 0.0302
23 O :dxz 0.5314 0.0000 0.0673 -0.2019
24 O :fxxx -0.0485 0.0010 0.0351 0.0085
25 O :fxyy -0.0485 -0.0030 0.0351 0.0085
26 O :fxzz -0.0372 -0.0000 0.0268 0.0007
27 O :fxxx -1.2584 -0.0102 0.8749 0.2132
28 O :fxyy -1.2584 0.0306 0.8749 0.2132
29 O :fxzz -1.2892 0.0000 1.0622 0.2729
32 O :g500 0.0029 0.0000 -0.0106 -0.0033
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055
2 C :py 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791
3 C :py 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152
4 C :py 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587
5 C :dyz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757
6 C :dyz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373
7 C :dyz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047
8 C :fxxy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
9 C :fyyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
10 C :fyzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088
11 C :fxxy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
12 C :fyyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
13 C :fyzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473
14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028
17 O :py -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743
18 O :py 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115
19 O :py -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101
20 O :py 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552
21 O :dyz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604
22 O :dyz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374
23 O :dyz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639
24 O :fxxy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
25 O :fyyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
26 O :fyzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003
27 O :fxxy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
28 O :fyyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
29 O :fyzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729
32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200
Orbital 8 9 10 11
1 C :py 0.1001 0.0000 0.0461 1.0156
2 C :py -0.0077 0.0000 -0.1577 -2.5491
3 C :py 0.3941 -0.0000 0.4119 11.6951
4 C :py 0.1625 -0.0000 -0.5513 -1.2974
5 C :dyz -0.7447 -0.0000 -0.5641 0.0921
6 C :dyz 4.5640 0.0000 3.4081 -0.5135
7 C :dyz -0.7649 0.0000 -1.0045 0.0561
8 C :fxxy -0.0082 -0.0696 -0.0093 -0.0941
9 C :fyyy -0.0082 0.0232 -0.0093 -0.0941
10 C :fyzz 0.0084 0.0000 0.0302 -0.1062
11 C :fxxy -0.0626 0.6414 0.0948 -1.7050
12 C :fyyy -0.0626 -0.2138 0.0948 -1.7050
13 C :fyzz -0.0563 0.0000 -0.6749 -1.6949
14 C :g500 -0.3835 0.0035 -0.2812 0.0425
15 C :g500 -0.3835 -0.0012 -0.2812 0.0425
16 C :g500 -0.3830 -0.0000 -0.3252 0.0313
17 O :py -0.6086 -0.0000 0.3178 0.1085
18 O :py -2.9887 0.0000 2.1131 0.5511
19 O :py 10.8996 -0.0000 -7.4188 -1.8635
20 O :py -1.0766 0.0000 1.2829 0.1952
21 O :dyz 0.0161 0.0000 0.0227 0.0004
22 O :dyz -0.0788 -0.0000 -0.0812 0.0302
23 O :dyz 0.5314 0.0000 0.0673 -0.2019
24 O :fxxy -0.0485 -0.0030 0.0351 0.0085
25 O :fyyy -0.0485 0.0010 0.0351 0.0085
26 O :fyzz -0.0372 -0.0000 0.0268 0.0007
27 O :fxxy -1.2584 0.0306 0.8749 0.2132
28 O :fyyy -1.2584 -0.0102 0.8749 0.2132
29 O :fyzz -1.2892 0.0000 1.0622 0.2729
32 O :g500 0.0029 0.0000 -0.0106 -0.0033
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4060 -0.1395 -1.1579 0.0332 1.8541 -1.9550 0.0041
2 C :dxy -2.1015 0.8061 6.9695 -0.1978 -8.2237 9.1503 -0.1209
3 C :dxy 1.2978 -0.5735 -1.1747 0.3112 0.7326 -0.7961 -0.2526
4 C :fxyz -0.0011 -0.0171 0.0060 -0.1142 -0.0473 -0.0817 -0.0173
5 C :fxyz 0.0183 0.1459 -0.0058 1.2168 0.2879 0.3988 -0.4006
6 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037
7 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037
8 C :g500 0.1966 -0.0796 -0.5994 0.0324 0.8341 -1.0350 -0.0438
9 O :dxy 0.0080 0.0766 -0.0127 -0.0140 0.0126 -0.0000 -0.0262
10 O :dxy -0.0068 -0.2295 0.0673 0.0431 -0.3604 -0.3220 -0.8297
11 O :dxy 0.0421 1.0546 -0.1238 -0.7952 0.0703 0.0012 0.9997
12 O :fxyz -0.0016 -0.0011 0.0012 -0.0068 -0.0468 -0.0523 0.0522
13 O :fxyz -0.0005 -0.0012 -0.0369 0.0225 0.5960 0.7502 -0.6657
14 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397
15 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397
16 O :g500 0.0017 0.0150 -0.0003 -0.0095 0.0015 -0.0044 -0.0421
Orbital 8 9 10
1 C :dxy 0.0000 0.3603 -0.0253
2 C :dxy -0.0000 -1.9056 0.1101
3 C :dxy 0.0000 0.0100 0.0961
4 C :fxyz 0.0000 -0.1844 -1.1587
5 C :fxyz -0.0000 -0.4307 0.7338
6 C :g500 -0.2885 0.2973 -0.0378
7 C :g500 0.2885 0.2973 -0.0378
8 C :g500 0.0000 -0.5578 0.1982
9 O :dxy -0.0000 0.0639 0.0334
10 O :dxy 0.0000 -0.0190 -0.0554
11 O :dxy -0.0000 0.3937 -0.3219
12 O :fxyz 0.0000 0.0582 0.0090
13 O :fxyz -0.0000 -0.7971 0.1385
14 O :g500 -0.0049 0.0370 0.0230
15 O :g500 0.0049 0.0370 0.0230
16 O :g500 -0.0000 -0.0193 -0.0595
Total CPU time used in SIRIUS : 2.55 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.2307182739014166
Iter. 1: Coupled cluster CC2 energy : -113.2297397838740096
Iter. 2: Coupled cluster CC2 energy : -113.2396450364854701
Iter. 3: Coupled cluster CC2 energy : -113.2438427243741188
Iter. 4: Coupled cluster CC2 energy : -113.2436199328819839
Iter. 5: Coupled cluster CC2 energy : -113.2435440336957555
Iter. 6: Coupled cluster CC2 energy : -113.2435625982831766
Iter. 7: Coupled cluster CC2 energy : -113.2435637855769954
Iter. 8: Coupled cluster CC2 energy : -113.2435626805968809
Iter. 9: Coupled cluster CC2 energy : -113.2435626141895995
Iter. 10: Coupled cluster CC2 energy : -113.2435625950699745
Iter. 11: Coupled cluster CC2 energy : -113.2435625824316219
Iter. 12: Coupled cluster CC2 energy : -113.2435625954480969
Iter. 13: Coupled cluster CC2 energy : -113.2435625964557318
CC2 energy converged to within 0.10D-07 is -113.243562596456
Final 2-norm of the CC vector function: 4.43396093D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7625972615
Total MP2 energy: -113.2307182739
Total CC2 energy: -113.2435625965
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3360674778 9.1448612596
2 0.4345872761 11.8257213426
3 0.4919021299 13.3853378496
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.907495118630010
@@ 1 2 -112.808975320361725
@@ 1 3 -112.751660466586571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6720 %
Double Excitation Contribution : 4.3280 %
||T1||/||T2|| : 4.7016
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.655818 |
| 2 2 | 2 1 | 277 | | 0.203847 |
| 3 3 | 1 1 | 307 | | 0.655818 |
| 3 3 | 2 1 | 308 | | -0.203847 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.073969 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.047993 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.073969 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.047993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2917 %
Double Excitation Contribution : 6.7083 %
||T1||/||T2|| : 3.7292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.442002 |
| 2 2 | 1 1 | 276 | | 0.561400 |
| 3 3 | 1 1 | 307 | | 0.561400 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.075295 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.124409 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.075295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9233
Printed all single excitations greater than 0.193175
Printed all double excitations greater than 0.051801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8438 %
Double Excitation Contribution : 5.1562 %
||T1||/||T2|| : 4.2888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.717829 |
| 1 1 | 2 5 | 222 | | 0.495335 |
| 2 2 | 1 1 | 276 | | -0.271460 |
| 3 3 | 1 1 | 307 | | -0.271460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.047535 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.055222 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.055222 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.063137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.194776
Printed all double excitations greater than 0.045415
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2698978818 7.3442949594
2 0.2991703728 8.1408399585
3 0.4472808943 12.1711322635
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.973664714643903
@@ 1 2 -112.944392223656038
@@ 1 3 -112.796281702193482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8959 %
Double Excitation Contribution (+/-): 0.5745 % / 0.5297 %
||T1||/||T2|| : 9.4640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.656906 |
| 2 2 | 2 1 | 277 | | -0.211705 |
| 3 3 | 1 1 | 307 | | 0.656906 |
| 3 3 | 2 1 | 308 | | -0.211705 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.049438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198893
Printed all double excitations greater than 0.021016
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7307 %
Double Excitation Contribution (+/-): 0.2655 % / 1.0038 %
||T1||/||T2|| : 8.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.661049 |
| 2 2 | 2 1 | 277 | | -0.208785 |
| 3 3 | 1 1 | 307 | | -0.661049 |
| 3 3 | 2 1 | 308 | | 0.208785 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.058077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5944 %
Double Excitation Contribution (+/-): 0.4544 % / 0.9512 %
||T1||/||T2|| : 8.3751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.962360 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (+) 38116 | 0.026024 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.033215 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (+) 47137 | 0.026024 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.033215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.198589
Printed all double excitations greater than 0.023712
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894657729 7.8767643630
2 0.4842699748 13.1776563457
3 0.5288414403 14.3905076176
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.954096823519080
@@ 2 2 -112.759292621654481
@@ 2 3 -112.714721156177518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5777 %
Double Excitation Contribution : 4.4223 %
||T1||/||T2|| : 4.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.918091 |
| 2 1 | 2 5 | 126 | | -0.248715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.042661 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.071034 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.086102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6288 %
Double Excitation Contribution : 8.3712 %
||T1||/||T2|| : 3.3084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.886263 |
| 2 1 | 2 4 | 95 | | -0.224052 |
| 2 1 | 1 5 | 125 | | 0.209779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.068779 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.125290 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.098584 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.076244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7291 %
Double Excitation Contribution : 5.2709 %
||T1||/||T2|| : 4.2394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.898552 |
| 2 1 | 2 5 | 126 | | 0.333919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.108305 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.063431 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.088904 |
| 2 1 1 1 | 19 13 4 5 | 112 233 | 52544 | 0.052159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194658
Printed all double excitations greater than 0.045917
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2158220839 5.8728176450
2 0.4194346317 11.4133969129
3 0.5144052429 13.9976787044
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.027740512591265
@@ 2 2 -112.824127964801548
@@ 2 3 -112.729157353548914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.2364 % / 0.6059 %
||T1||/||T2|| : 10.8504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.931992 |
| 2 1 | 2 5 | 126 | | -0.316384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.019714 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026166 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.019753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8026 %
Double Excitation Contribution (+/-): 0.6288 % / 1.5686 %
||T1||/||T2|| : 6.6714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.924645 |
| 2 1 | 2 4 | 95 | | -0.306852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | -0.037501 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.042347 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.039577 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.040326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3538 %
Double Excitation Contribution (+/-): 0.5072 % / 1.1390 %
||T1||/||T2|| : 7.7295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.868323 |
| 2 1 | 2 5 | 126 | | 0.415683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.046632 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | -0.026359 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | -0.036104 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.041627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025661
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894657729 7.8767643630
2 0.4842699748 13.1776563457
3 0.5288414403 14.3905076176
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.954096823519080
@@ 3 2 -112.759292621654481
@@ 3 3 -112.714721156177518
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5777 %
Double Excitation Contribution : 4.4223 %
||T1||/||T2|| : 4.6490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.918091 |
| 3 1 | 2 5 | 126 | | -0.248715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 30 5 3 | 152 140 | 31566 | -0.042661 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.086102 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.071034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6288 %
Double Excitation Contribution : 8.3712 %
||T1||/||T2|| : 3.3084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.886263 |
| 3 1 | 2 4 | 95 | | -0.224052 |
| 3 1 | 1 5 | 125 | | 0.209779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076244 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.098584 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.125290 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.068779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.191446
Printed all double excitations greater than 0.057866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7291 %
Double Excitation Contribution : 5.2709 %
||T1||/||T2|| : 4.2394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.898552 |
| 3 1 | 2 5 | 126 | | 0.333919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.088904 |
| 3 1 1 1 | 18 37 2 5 | 49 257 | 57905 | 0.052159 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.108305 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.063431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.194658
Printed all double excitations greater than 0.045917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2158220839 5.8728176450
2 0.4194346317 11.4133969129
3 0.5144052429 13.9976787044
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.027740512591265
@@ 3 2 -112.824127964801562
@@ 3 3 -112.729157353548914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1578 %
Double Excitation Contribution (+/-): 0.2364 % / 0.6059 %
||T1||/||T2|| : 10.8504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.931992 |
| 3 1 | 2 5 | 126 | | -0.316384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.019753 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026166 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.019714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8026 %
Double Excitation Contribution (+/-): 0.6288 % / 1.5686 %
||T1||/||T2|| : 6.6714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.924645 |
| 3 1 | 2 4 | 95 | | -0.306852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.040326 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.039577 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.042347 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | 0.037501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.197790
Printed all double excitations greater than 0.029648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3538 %
Double Excitation Contribution (+/-): 0.5072 % / 1.1390 %
||T1||/||T2|| : 7.7295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.868323 |
| 3 1 | 2 5 | 126 | | 0.415683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.041627 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.046632 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | -0.026359 |
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | 0.036104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198347
Printed all double excitations greater than 0.025661
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3246320590 8.8336876844
2 0.3360680003 9.1448754770
3 0.6056505631 16.4805901698
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.918930537453875
@@ 4 2 -112.907494596149320
@@ 4 3 -112.637912033345287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2897 %
Double Excitation Contribution : 4.7103 %
||T1||/||T2|| : 4.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.652875 |
| 2 3 | 2 1 | 113 | | -0.204076 |
| 3 2 | 1 1 | 81 | | -0.652854 |
| 3 2 | 2 1 | 82 | | 0.204071 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.065844 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065845 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.065845 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.065844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195233
Printed all double excitations greater than 0.043407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4910 %
Double Excitation Contribution : 5.5090 %
||T1||/||T2|| : 4.1415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.651763 |
| 2 3 | 2 1 | 113 | | -0.202587 |
| 3 2 | 1 1 | 81 | | 0.651753 |
| 3 2 | 2 1 | 82 | | -0.202585 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.070300 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.070303 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076733 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4751 %
Double Excitation Contribution : 6.5249 %
||T1||/||T2|| : 3.7850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.204521 |
| 2 3 | 2 1 | 113 | | 0.645898 |
| 3 2 | 1 1 | 81 | | 0.204521 |
| 3 2 | 2 1 | 82 | | 0.645898 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.087399 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.081328 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.081331 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.087402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193365
Printed all double excitations greater than 0.051088
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2991692978 8.1408107053
2 0.3235623014 8.8045780981
3 0.6046235432 16.4526435356
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.944393298691864
@@ 4 2 -112.920000295097125
@@ 4 3 -112.638939053286890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7306 %
Double Excitation Contribution (+/-): 0.2655 % / 1.0039 %
||T1||/||T2|| : 8.8192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.661043 |
| 2 3 | 2 1 | 113 | | -0.208777 |
| 3 2 | 1 1 | 81 | | 0.661056 |
| 3 2 | 2 1 | 82 | | -0.208783 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.027425 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.027425 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030654 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4342 %
Double Excitation Contribution (+/-): 0.3000 % / 1.2658 %
||T1||/||T2|| : 7.9289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.663822 |
| 2 3 | 2 1 | 113 | | -0.206190 |
| 3 2 | 1 1 | 81 | | -0.663813 |
| 3 2 | 2 1 | 82 | | 0.206190 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.030158 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030159 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.036686 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.036685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.198428
Printed all double excitations greater than 0.025026
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8831 %
Double Excitation Contribution (+/-): 0.5658 % / 1.5511 %
||T1||/||T2|| : 6.7999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.206293 |
| 2 3 | 2 1 | 113 | | 0.661137 |
| 3 2 | 1 1 | 81 | | 0.206239 |
| 3 2 | 2 1 | 82 | | 0.660969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.030887 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.043166 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.040042 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.030897 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.040055 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.043179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197872
Printed all double excitations greater than 0.029099
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2435625964557318
Iter. 1: Coupled cluster CCSD energy : -113.2123660137665127
Iter. 2: Coupled cluster CCSD energy : -113.2239448698983324
Iter. 3: Coupled cluster CCSD energy : -113.2274168596435970
Iter. 4: Coupled cluster CCSD energy : -113.2275693956938341
Iter. 5: Coupled cluster CCSD energy : -113.2275827613492254
Iter. 6: Coupled cluster CCSD energy : -113.2275321924399663
Iter. 7: Coupled cluster CCSD energy : -113.2275141739801967
Iter. 8: Coupled cluster CCSD energy : -113.2275114691189373
Iter. 9: Coupled cluster CCSD energy : -113.2275099373152187
Iter. 10: Coupled cluster CCSD energy : -113.2275100722031596
Iter. 11: Coupled cluster CCSD energy : -113.2275098095000487
Iter. 12: Coupled cluster CCSD energy : -113.2275097968421846
Iter. 13: Coupled cluster CCSD energy : -113.2275097926898297
CCSD energy converged to within 0.10D-07 is -113.227509792690
Final 2-norm of the CC vector function: 2.02432670D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.2435625965
Total CCSD energy: -113.2275097927
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3147975534 8.5660771731
2 0.4487340519 12.2106746935
3 0.5000238979 13.6063424012
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.912712239318537
@@ 1 2 -112.778775740819810
@@ 1 3 -112.727485894744447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6203 %
Double Excitation Contribution : 6.3797 %
||T1||/||T2|| : 3.8308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.646583 |
| 2 2 | 2 1 | 277 | | 0.206445 |
| 3 3 | 1 1 | 307 | | 0.646583 |
| 3 3 | 2 1 | 308 | | -0.206445 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.091842 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.064204 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091842 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.064204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193515
Printed all double excitations greater than 0.050516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8253 %
Double Excitation Contribution : 7.1747 %
||T1||/||T2|| : 3.5969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.528936 |
| 2 2 | 1 1 | 276 | | 0.521747 |
| 3 3 | 1 1 | 307 | | 0.521747 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.074380 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.081314 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.074380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9175
Printed all single excitations greater than 0.192692
Printed all double excitations greater than 0.053571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3573 %
Double Excitation Contribution : 6.6427 %
||T1||/||T2|| : 3.7489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.561836 |
| 1 1 | 2 5 | 222 | | 0.620309 |
| 2 2 | 1 1 | 276 | | -0.304121 |
| 3 3 | 1 1 | 307 | | -0.304121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 173 166 | 15044 | -0.011428 |
| 1 1 1 1 | 5 1 5 4 | 225 166 | 25366 | -0.018416 |
| 1 1 1 1 | 8 1 5 4 | 228 166 | 26044 | 0.013370 |
| 1 1 1 1 | 2 2 5 4 | 222 167 | 24698 | 0.021871 |
| 1 1 1 1 | 5 2 5 4 | 225 167 | 25367 | -0.014940 |
| 1 1 1 1 | 8 2 5 4 | 228 167 | 26045 | 0.014236 |
| 1 1 1 1 | 1 3 5 4 | 221 168 | 24478 | 0.015762 |
| 1 1 1 1 | 1 7 5 4 | 221 172 | 24482 | 0.010779 |
| 1 1 1 1 | 2 7 5 4 | 222 172 | 24703 | 0.014896 |
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.040674 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.022967 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.030353 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.022533 |
| 1 1 1 1 | 8 1 5 5 | 228 221 | 26099 | 0.018223 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.037507 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.017154 |
| 1 1 1 1 | 5 2 5 5 | 225 222 | 25422 | -0.021773 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.035165 |
| 1 1 1 1 | 8 2 5 5 | 228 222 | 26100 | 0.028742 |
| 1 1 1 1 | 9 2 5 5 | 229 222 | 26328 | 0.011843 |
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.040518 |
| 2 1 2 1 | 2 1 1 4 | 277 166 | 38392 | -0.014517 |
| 2 1 2 1 | 3 1 1 4 | 278 166 | 38669 | -0.017611 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | 0.032133 |
| 2 1 2 1 | 2 2 1 4 | 277 167 | 38393 | -0.018237 |
| 2 1 2 1 | 3 2 1 4 | 278 167 | 38670 | -0.013272 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.038762 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.036905 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.017452 |
| 2 1 2 1 | 1 2 1 5 | 276 222 | 38172 | 0.031692 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042440 |
| 2 1 2 1 | 5 2 1 5 | 280 222 | 39282 | 0.021662 |
| 2 1 2 1 | 1 3 1 5 | 276 223 | 38173 | 0.017275 |
| 2 1 2 1 | 1 6 1 5 | 276 226 | 38176 | 0.012475 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.040518 |
| 3 1 3 1 | 2 1 1 4 | 308 166 | 47444 | -0.014517 |
| 3 1 3 1 | 3 1 1 4 | 309 166 | 47752 | -0.017611 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | 0.032133 |
| 3 1 3 1 | 2 2 1 4 | 308 167 | 47445 | -0.018237 |
| 3 1 3 1 | 3 2 1 4 | 309 167 | 47753 | -0.013272 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.038762 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.036905 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.017452 |
| 3 1 3 1 | 1 2 1 5 | 307 222 | 47193 | 0.031692 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042440 |
| 3 1 3 1 | 5 2 1 5 | 311 222 | 48427 | 0.021662 |
| 3 1 3 1 | 1 3 1 5 | 307 223 | 47194 | 0.017275 |
| 3 1 3 1 | 1 6 1 5 | 307 226 | 47197 | 0.012475 |
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.046292 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.026090 |
| 2 2 2 2 | 3 1 1 1 | 278 276 | 38779 | -0.016085 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.049781 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | 47554 | -0.012522 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | 47248 | -0.012522 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.046292 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.026090 |
| 3 3 3 3 | 3 1 1 1 | 309 307 | 47893 | -0.016085 |
| 2 2 1 1 | 1 1 4 3 | 94 63 | 61387 | -0.010362 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | 64797 | -0.030714 |
| 2 2 1 1 | 3 1 5 4 | 127 94 | 65048 | 0.014236 |
| 2 2 1 1 | 1 2 5 4 | 125 95 | 64798 | 0.016731 |
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | -0.022077 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.020759 |
| 1 2 2 1 | 1 1 1 4 | 156 94 | 69137 | 0.018398 |
| 1 2 2 1 | 2 1 1 4 | 157 94 | 69293 | 0.018495 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | 69168 | 0.022484 |
| 1 2 2 1 | 2 1 1 5 | 157 125 | 69324 | 0.031590 |
| 1 2 2 1 | 1 2 1 5 | 156 126 | 69169 | -0.016984 |
| 1 2 2 1 | 2 2 1 5 | 157 126 | 69325 | -0.020090 |
| 3 3 1 1 | 1 1 4 3 | 94 63 | 87038 | -0.010362 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | 90448 | -0.030714 |
| 3 3 1 1 | 3 1 5 4 | 127 94 | 90699 | 0.014236 |
| 3 3 1 1 | 1 2 5 4 | 125 95 | 90449 | 0.016731 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | -0.022077 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.020759 |
| 1 3 3 1 | 1 1 1 4 | 172 94 | 97404 | 0.018398 |
| 1 3 3 1 | 2 1 1 4 | 173 94 | 97576 | 0.018495 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | 97435 | 0.022484 |
| 1 3 3 1 | 2 1 1 5 | 173 125 | 97607 | 0.031590 |
| 1 3 3 1 | 1 2 1 5 | 172 126 | 97436 | -0.016984 |
| 1 3 3 1 | 2 2 1 5 | 173 126 | 97608 | -0.020090 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | 0.027773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193243
Printed all double excitations greater than 0.010309
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2523398346 6.8665161911
2 0.2834031857 7.7117929727
3 0.4515059704 12.2861024341
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.975169958079462
@@ 1 2 -112.944106606979659
@@ 1 3 -112.776003822271747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8637 %
Double Excitation Contribution (+/-): 0.5174 % / 0.6189 %
||T1||/||T2|| : 9.3277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.655930 |
| 2 2 | 2 1 | 277 | | -0.210019 |
| 3 3 | 1 1 | 307 | | 0.655930 |
| 3 3 | 2 1 | 308 | | -0.210019 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.046135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6135 %
Double Excitation Contribution (+/-): 0.1876 % / 1.1989 %
||T1||/||T2|| : 8.4334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.659609 |
| 2 2 | 2 1 | 277 | | -0.208847 |
| 3 3 | 1 1 | 307 | | -0.659609 |
| 3 3 | 2 1 | 308 | | 0.208847 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.062188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023550
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3527 %
Double Excitation Contribution (+/-): 0.3184 % / 1.3289 %
||T1||/||T2|| : 7.7270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.961034 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.029045 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.028747 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.029328 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.029045 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.028747 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.029328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025669
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2875336287 7.8241880449
2 0.4787363131 13.0270777520
3 0.5263332883 14.3222573306
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.939976163949055
@@ 2 2 -112.748773479553847
@@ 2 3 -112.701176504382630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7366 %
Double Excitation Contribution : 5.2634 %
||T1||/||T2|| : 4.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.915615 |
| 2 1 | 2 5 | 126 | | -0.253803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060570 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.050247 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.089869 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.053220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1256 %
Double Excitation Contribution : 15.8744 %
||T1||/||T2|| : 2.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.851250 |
| 2 1 | 2 4 | 95 | | -0.213781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.248625 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.127364 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.126059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.183440
Printed all double excitations greater than 0.079685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0828 %
Double Excitation Contribution : 5.9172 %
||T1||/||T2|| : 3.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.937762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.115637 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.071388 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.072072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048651
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2113974034 5.7524159660
2 0.4202692660 11.4361084677
3 0.5107817805 13.8990792760
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.016112389247937
@@ 2 2 -112.807240526729146
@@ 2 3 -112.716728012211846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9670 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8498 %
||T1||/||T2|| : 9.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.928113 |
| 2 1 | 2 5 | 126 | | -0.322693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.026998 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.024367 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.024237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7082 %
Double Excitation Contribution (+/-): 0.3696 % / 1.9222 %
||T1||/||T2|| : 6.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.920906 |
| 2 1 | 2 4 | 95 | | -0.304629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.030706 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.058476 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.038383 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.040159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3986 %
Double Excitation Contribution (+/-): 0.3089 % / 1.2925 %
||T1||/||T2|| : 7.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.920384 |
| 2 1 | 2 5 | 126 | | 0.256119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.051423 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | (-) 52513 | -0.029564 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | 0.035655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025309
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2875336287 7.8241880449
2 0.4787363131 13.0270777520
3 0.5263332883 14.3222573306
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.939976163949055
@@ 3 2 -112.748773479553847
@@ 3 3 -112.701176504382644
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7366 %
Double Excitation Contribution : 5.2634 %
||T1||/||T2|| : 4.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.915615 |
| 3 1 | 2 5 | 126 | | -0.253803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.089869 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.050247 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060570 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.053220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045884
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.1256 %
Double Excitation Contribution : 15.8744 %
||T1||/||T2|| : 2.3021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.851250 |
| 3 1 | 2 4 | 95 | | -0.213781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.127364 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.248625 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.126059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.183440
Printed all double excitations greater than 0.079685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0828 %
Double Excitation Contribution : 5.9172 %
||T1||/||T2|| : 3.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.937762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.072072 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.115637 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.071388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048651
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2113974034 5.7524159660
2 0.4202692660 11.4361084677
3 0.5107817805 13.8990792760
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.016112389247937
@@ 3 2 -112.807240526729146
@@ 3 3 -112.716728012211860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9670 %
Double Excitation Contribution (+/-): 0.1833 % / 0.8498 %
||T1||/||T2|| : 9.7879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.928113 |
| 3 1 | 2 5 | 126 | | -0.322693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.024367 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.026998 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.024237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7082 %
Double Excitation Contribution (+/-): 0.3696 % / 1.9222 %
||T1||/||T2|| : 6.5294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.920906 |
| 3 1 | 2 4 | 95 | | -0.304629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.038383 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.058476 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.030706 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.040159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3986 %
Double Excitation Contribution (+/-): 0.3089 % / 1.2925 %
||T1||/||T2|| : 7.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.920384 |
| 3 1 | 2 5 | 126 | | 0.256119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | 0.035655 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.051423 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | (-) 57936 | -0.029564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3097949971 8.4299506923
2 0.3147969853 8.5660617152
3 0.6044017102 16.4466071521
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.917714795592985
@@ 4 2 -112.912712807388672
@@ 4 3 -112.623108082539403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1548 %
Double Excitation Contribution : 5.8452 %
||T1||/||T2|| : 4.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.647557 |
| 2 3 | 2 1 | 113 | | -0.205143 |
| 3 2 | 1 1 | 81 | | -0.647557 |
| 3 2 | 2 1 | 82 | | 0.205143 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.075950 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.075950 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.075950 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.075950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.194067
Printed all double excitations greater than 0.048354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7616 %
Double Excitation Contribution : 8.2384 %
||T1||/||T2|| : 3.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.640136 |
| 2 3 | 2 1 | 113 | | -0.204372 |
| 3 2 | 1 1 | 81 | | 0.640136 |
| 3 2 | 2 1 | 82 | | -0.204372 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.066270 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085625 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.085625 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096234 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.096234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.191585
Printed all double excitations greater than 0.057405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9497 %
Double Excitation Contribution : 7.0503 %
||T1||/||T2|| : 3.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.208366 |
| 2 3 | 2 1 | 113 | | 0.641444 |
| 3 2 | 1 1 | 81 | | 0.208365 |
| 3 2 | 2 1 | 82 | | 0.641443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.083903 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.065638 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.065638 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.083904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053105
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2834039319 7.7118132772
2 0.3036191994 8.2618986874
3 0.6024729509 16.3941229442
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.944105860800860
@@ 4 2 -112.923890593325211
@@ 4 3 -112.625036841748923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6135 %
Double Excitation Contribution (+/-): 0.1876 % / 1.1989 %
||T1||/||T2|| : 8.4334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.659601 |
| 2 3 | 2 1 | 113 | | -0.208874 |
| 3 2 | 1 1 | 81 | | 0.659601 |
| 3 2 | 2 1 | 82 | | -0.208873 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.026895 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026895 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.035294 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.035294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023550
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9437 %
Double Excitation Contribution (+/-): 0.2009 % / 1.8554 %
||T1||/||T2|| : 6.9014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.660677 |
| 2 3 | 2 1 | 113 | | -0.207557 |
| 3 2 | 1 1 | 81 | | -0.660677 |
| 3 2 | 2 1 | 82 | | 0.207557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.034161 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.031416 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.031416 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045580 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.045580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.197933
Printed all double excitations greater than 0.028680
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9157 %
Double Excitation Contribution (+/-): 0.3086 % / 1.7757 %
||T1||/||T2|| : 6.8541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.206241 |
| 2 3 | 2 1 | 113 | | 0.659831 |
| 3 2 | 1 1 | 81 | | 0.206198 |
| 3 2 | 2 1 | 82 | | 0.659694 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.041845 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.035041 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.035049 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.041854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197905
Printed all double excitations greater than 0.028874
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2275097926898297
Iter. 1: Coupled cluster CC3 energy : -113.2544612417338215
Iter. 2: Coupled cluster CC3 energy : -113.2520732027447821
Iter. 3: Coupled cluster CC3 energy : -113.2528685257303778
Iter. 4: Coupled cluster CC3 energy : -113.2532333574793739
Iter. 5: Coupled cluster CC3 energy : -113.2532106234487088
Iter. 6: Coupled cluster CC3 energy : -113.2532207193944629
Iter. 7: Coupled cluster CC3 energy : -113.2532238906915012
Iter. 8: Coupled cluster CC3 energy : -113.2532236880331027
Iter. 9: Coupled cluster CC3 energy : -113.2532236585053766
Iter. 10: Coupled cluster CC3 energy : -113.2532236582697891
CC3 energy converged to within 0.10D-07 is -113.253223658270
Final 2-norm of the CC vector function: 1.03359102D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.2275097927
Total CC3 energy: -113.2532236583
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.500024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3153711819 8.5816863993
2 0.4403846297 11.9834753577
3 0.4880086626 13.2793912156
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.937852476373394
@@ 1 2 -112.812839028615883
@@ 1 3 -112.765214995678591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6999 %
Double Excitation Contribution : 8.3001 %
||T1||/||T2|| : 3.3239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.640698 |
| 2 2 | 2 1 | 277 | | 0.200683 |
| 3 3 | 1 1 | 307 | | 0.640698 |
| 3 3 | 2 1 | 308 | | -0.200683 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109220 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078342 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109220 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191520
Printed all double excitations greater than 0.057620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4595 %
Double Excitation Contribution : 10.5405 %
||T1||/||T2|| : 2.9133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.593772 |
| 2 2 | 1 1 | 276 | | 0.473543 |
| 3 3 | 1 1 | 307 | | 0.473543 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091121 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.106417 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.189166
Printed all double excitations greater than 0.064932
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6942 %
Double Excitation Contribution : 9.3058 %
||T1||/||T2|| : 3.1218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.504555 |
| 1 1 | 2 5 | 222 | | 0.667190 |
| 2 2 | 1 1 | 276 | | -0.284769 |
| 3 3 | 1 1 | 307 | | -0.284769 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.067254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.190467
Printed all double excitations greater than 0.061011
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= 0.488009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315409 8.582708
2 0.440413 11.984234
3 0.488071 13.281089
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.765152602543608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7125 %
Double Excitation Contribution : 8.2875 %
||T1||/||T2|| : 3.3266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.640742 |
| 2 2 | 2 1 | 277 | | 0.200706 |
| 3 3 | 1 1 | 307 | | 0.640742 |
| 3 3 | 2 1 | 308 | | -0.200706 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.109099 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.078243 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109099 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.078243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191533
Printed all double excitations greater than 0.057576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4856 %
Double Excitation Contribution : 10.5144 %
||T1||/||T2|| : 2.9173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.592775 |
| 2 2 | 1 1 | 276 | | 0.474257 |
| 3 3 | 1 1 | 307 | | 0.474257 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.091032 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.106191 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.091032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9105
Printed all single excitations greater than 0.189194
Printed all double excitations greater than 0.064852
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7167 %
Double Excitation Contribution : 9.2833 %
||T1||/||T2|| : 3.1260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.505952 |
| 1 1 | 2 5 | 222 | | 0.666261 |
| 2 2 | 1 1 | 276 | | -0.284879 |
| 3 3 | 1 1 | 307 | | -0.284879 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.067032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.190491
Printed all double excitations greater than 0.060937
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= 0.440413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315556 8.586726
2 0.440527 11.987359
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= 0.440527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315556 8.586722
2 0.440527 11.987356
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.812696407706937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7651 %
Double Excitation Contribution : 8.2349 %
||T1||/||T2|| : 3.3382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.640919 |
| 2 2 | 2 1 | 277 | | 0.200828 |
| 3 3 | 1 1 | 307 | | 0.640919 |
| 3 3 | 2 1 | 308 | | -0.200828 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.108570 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.077836 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.108570 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.077836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191588
Printed all double excitations greater than 0.057393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5848 %
Double Excitation Contribution : 10.4152 %
||T1||/||T2|| : 2.9328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.588969 |
| 2 2 | 1 1 | 276 | | 0.476933 |
| 3 3 | 1 1 | 307 | | 0.476933 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.090701 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.105335 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.090701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9107
Printed all single excitations greater than 0.189298
Printed all double excitations greater than 0.064545
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315931 8.596926
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315931 8.596912
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.937292936760571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8917 %
Double Excitation Contribution : 8.1083 %
||T1||/||T2|| : 3.3665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.641353 |
| 2 2 | 2 1 | 277 | | 0.201089 |
| 3 3 | 1 1 | 307 | | 0.641353 |
| 3 3 | 2 1 | 308 | | -0.201089 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.107319 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.076889 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.107319 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.076889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.191720
Printed all double excitations greater than 0.056950
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.451506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2585022842 7.0342049746
2 0.2874609711 7.8222109306
3 0.4393443325 11.9551674323
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.994721374068561
@@ 1 2 -112.965762687145272
@@ 1 3 -112.813879325764347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4770 %
Double Excitation Contribution (+/-): 0.7918 % / 0.7312 %
||T1||/||T2|| : 8.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.655707 |
| 2 2 | 2 1 | 277 | | -0.205721 |
| 3 3 | 1 1 | 307 | | 0.655707 |
| 3 3 | 2 1 | 308 | | -0.205721 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1052 %
Double Excitation Contribution (+/-): 0.2183 % / 1.6765 %
||T1||/||T2|| : 7.1955
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.658795 |
| 2 2 | 2 1 | 277 | | -0.204493 |
| 3 3 | 1 1 | 307 | | -0.658795 |
| 3 3 | 2 1 | 308 | | 0.204493 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079780 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028894 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198096
Printed all double excitations greater than 0.027531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7990 %
Double Excitation Contribution (+/-): 0.4078 % / 1.7933 %
||T1||/||T2|| : 6.6658
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.960757 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.034147 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034300 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035540 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.034147 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034300 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035540 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032963 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029672
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= 0.439344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258500 7.034152
2 0.287473 7.822549
3 0.439433 11.957579
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.813790706471252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4795 %
Double Excitation Contribution (+/-): 0.7899 % / 0.7306 %
||T1||/||T2|| : 8.0479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.655713 |
| 2 2 | 2 1 | 277 | | -0.205748 |
| 3 3 | 1 1 | 307 | | 0.655713 |
| 3 3 | 2 1 | 308 | | -0.205748 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.061102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1082 %
Double Excitation Contribution (+/-): 0.2181 % / 1.6737 %
||T1||/||T2|| : 7.2014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.658801 |
| 2 2 | 2 1 | 277 | | -0.204524 |
| 3 3 | 1 1 | 307 | | -0.658801 |
| 3 3 | 2 1 | 308 | | 0.204524 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.079676 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028857 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8010 %
Double Excitation Contribution (+/-): 0.4073 % / 1.7917 %
||T1||/||T2|| : 6.6690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.960770 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.034117 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034294 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.035520 |
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.034117 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034294 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.035520 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.032946 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.032946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029658
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= 0.287473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258442 7.032554
2 0.287609 7.826234
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= 0.287609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258442 7.032564
2 0.287609 7.826241
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.965614594379304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5140 %
Double Excitation Contribution (+/-): 0.7600 % / 0.7260 %
||T1||/||T2|| : 8.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.655789 |
| 2 2 | 2 1 | 277 | | -0.206009 |
| 3 3 | 1 1 | 307 | | 0.655789 |
| 3 3 | 2 1 | 308 | | -0.206009 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1529 %
Double Excitation Contribution (+/-): 0.2168 % / 1.6304 %
||T1||/||T2|| : 7.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.658928 |
| 2 2 | 2 1 | 277 | | -0.204766 |
| 3 3 | 1 1 | 307 | | -0.658928 |
| 3 3 | 2 1 | 308 | | 0.204766 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.077963 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.028191 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.028191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027182
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258438 7.032467
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.994785241028225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5199 %
Double Excitation Contribution (+/-): 0.7550 % / 0.7251 %
||T1||/||T2|| : 8.1587
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.655808 |
| 2 2 | 2 1 | 277 | | -0.206030 |
| 3 3 | 1 1 | 307 | | 0.655808 |
| 3 3 | 2 1 | 308 | | -0.206030 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024332
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.526333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2830806391 7.7030160342
2 0.4582271872 12.4689960451
3 0.5249202131 14.2838055978
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.970143019123640
@@ 2 2 -112.794996471116278
@@ 2 3 -112.728303445185830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9303 %
Double Excitation Contribution : 7.0697 %
||T1||/||T2|| : 3.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.912957 |
| 2 1 | 2 5 | 126 | | -0.237741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078334 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064781 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111197 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0869 %
Double Excitation Contribution : 30.9131 %
||T1||/||T2|| : 1.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.769084 |
| 2 1 | 2 4 | 95 | | -0.199310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.359704 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.186872 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.200396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.166237
Printed all double excitations greater than 0.111199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2745 %
Double Excitation Contribution : 7.7255 %
||T1||/||T2|| : 3.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.888330 |
| 2 1 | 2 5 | 126 | | 0.307189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.134587 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076007 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.086433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055590
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= 0.524920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283087 7.703202
2 0.458243 12.469436
3 0.524921 14.283818
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.728302995644896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9304 %
Double Excitation Contribution : 7.0696 %
||T1||/||T2|| : 3.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.912954 |
| 2 1 | 2 5 | 126 | | -0.237744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078335 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064773 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.111198 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0866 %
Double Excitation Contribution : 30.9134 %
||T1||/||T2|| : 1.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.769080 |
| 2 1 | 2 4 | 95 | | -0.199308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.359707 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.186874 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.200398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.166237
Printed all double excitations greater than 0.111200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2744 %
Double Excitation Contribution : 7.7256 %
||T1||/||T2|| : 3.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.888329 |
| 2 1 | 2 5 | 126 | | 0.307192 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.134587 |
| 2 1 1 1 | 19 13 3 5 | 81 233 | 52513 | 0.076007 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.086432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055590
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= 0.458243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283439 7.712757
2 0.459007 12.490212
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= 0.459007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283435 7.712661
2 0.458998 12.489974
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.794225557650051
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9850 %
Double Excitation Contribution : 7.0150 %
||T1||/||T2|| : 3.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.913000 |
| 2 1 | 2 5 | 126 | | -0.238183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.077645 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064572 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.110480 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.052972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5612 %
Double Excitation Contribution : 30.4388 %
||T1||/||T2|| : 1.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.771757 |
| 2 1 | 2 4 | 95 | | -0.199637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.356986 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.184859 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.198996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.166807
Printed all double excitations greater than 0.110343
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284277 7.735562
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284273 7.735473
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.968950251302132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1106 %
Double Excitation Contribution : 6.8894 %
||T1||/||T2|| : 3.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.913100 |
| 2 1 | 2 5 | 126 | | -0.239240 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.076105 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.064078 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.108851 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.058441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052495
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.510782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2079974296 5.6598979703
2 0.4143554936 11.2751865366
3 0.5018876464 13.6570575772
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.045226228713716
@@ 2 2 -112.838868164641525
@@ 2 3 -112.751336011840209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5753 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1741 %
||T1||/||T2|| : 8.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.930004 |
| 2 1 | 2 5 | 126 | | -0.311602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034001 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033820 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.034323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1137 %
Double Excitation Contribution (+/-): 0.7980 % / 4.0883 %
||T1||/||T2|| : 4.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.907155 |
| 2 1 | 2 4 | 95 | | -0.299206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047993 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.051407 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098788 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.058096 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.079430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9696 %
Double Excitation Contribution (+/-): 7.7932 % / 43.2372 %
||T1||/||T2|| : 0.9796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.309313 |
| 2 1 | 1 4 | 94 | | 0.202283 |
| 2 1 | 1 5 | 125 | | 0.249507 |
| 2 1 | 2 5 | 126 | | 0.484784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.349947 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.238454 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.430693 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.153647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.139956
Printed all double excitations greater than 0.142871
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= 0.501888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208040 5.661047
2 0.414392 11.276187
3 0.502086 13.662454
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= 0.502086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208039 5.661025
2 0.414394 11.276221
3 0.502083 13.662375
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.751140611646520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5760 %
Double Excitation Contribution (+/-): 0.2504 % / 1.1736 %
||T1||/||T2|| : 8.3201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.930000 |
| 2 1 | 2 5 | 126 | | -0.311639 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033984 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033824 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.034293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1302 %
Double Excitation Contribution (+/-): 0.7943 % / 4.0755 %
||T1||/||T2|| : 4.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.907259 |
| 2 1 | 2 4 | 95 | | -0.299227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.047845 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.051242 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.098622 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.057949 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.079272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6983 %
Double Excitation Contribution (+/-): 7.6768 % / 42.6249 %
||T1||/||T2|| : 0.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.316603 |
| 2 1 | 1 4 | 94 | | 0.200509 |
| 2 1 | 1 5 | 125 | | 0.249701 |
| 2 1 | 2 5 | 126 | | 0.488082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.347543 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.236602 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.427257 |
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | -0.152647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.140994
Printed all double excitations greater than 0.141847
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= 0.414394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208529 5.674361
2 0.414779 11.286710
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= 0.414779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208527 5.674322
2 0.414781 11.286774
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.838442328667540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5893 %
Double Excitation Contribution (+/-): 0.2483 % / 1.1625 %
||T1||/||T2|| : 8.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.929961 |
| 2 1 | 2 5 | 126 | | -0.312052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033717 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033579 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.033976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2924 %
Double Excitation Contribution (+/-): 0.7616 % / 3.9461 %
||T1||/||T2|| : 4.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.908293 |
| 2 1 | 2 4 | 95 | | -0.299415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.046622 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.049751 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.096621 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.056710 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.077638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043394
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209527 5.701517
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209524 5.701433
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -113.043699855262872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6160 %
Double Excitation Contribution (+/-): 0.2440 % / 1.1400 %
||T1||/||T2|| : 8.4412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.929872 |
| 2 1 | 2 5 | 126 | | -0.312904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033188 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.033111 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.033295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.526333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2830806391 7.7030160342
2 0.4582271872 12.4689960451
3 0.5249202131 14.2838055978
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.970143019123668
@@ 3 2 -112.794996471116306
@@ 3 3 -112.728303445185844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9303 %
Double Excitation Contribution : 7.0697 %
||T1||/||T2|| : 3.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.912957 |
| 3 1 | 2 5 | 126 | | -0.237741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111197 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064781 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078334 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053178
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0869 %
Double Excitation Contribution : 30.9131 %
||T1||/||T2|| : 1.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.769084 |
| 3 1 | 2 4 | 95 | | -0.199310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.186872 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.359704 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.200396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.166237
Printed all double excitations greater than 0.111199
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2745 %
Double Excitation Contribution : 7.7255 %
||T1||/||T2|| : 3.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.888330 |
| 3 1 | 2 5 | 126 | | 0.307189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.086433 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.134587 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055590
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= 0.524920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283087 7.703202
2 0.458243 12.469436
3 0.524921 14.283818
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.728302995644896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9304 %
Double Excitation Contribution : 7.0696 %
||T1||/||T2|| : 3.6256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.912954 |
| 3 1 | 2 5 | 126 | | -0.237744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.111198 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064773 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.078335 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192801
Printed all double excitations greater than 0.053177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.0866 %
Double Excitation Contribution : 30.9134 %
||T1||/||T2|| : 1.4949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.769080 |
| 3 1 | 2 4 | 95 | | -0.199308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.186874 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.359707 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.200398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.166237
Printed all double excitations greater than 0.111200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2744 %
Double Excitation Contribution : 7.7256 %
||T1||/||T2|| : 3.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.888329 |
| 3 1 | 2 5 | 126 | | 0.307192 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.086432 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.134587 |
| 3 1 1 1 | 18 37 3 5 | 80 257 | 57936 | 0.076007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.192119
Printed all double excitations greater than 0.055590
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= 0.458243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283439 7.712757
2 0.459007 12.490212
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= 0.459007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283435 7.712661
2 0.458998 12.489974
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.794225557650080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9850 %
Double Excitation Contribution : 7.0150 %
||T1||/||T2|| : 3.6408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.913000 |
| 3 1 | 2 5 | 126 | | -0.238183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.110480 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064572 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.077645 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192857
Printed all double excitations greater than 0.052972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.5612 %
Double Excitation Contribution : 30.4388 %
||T1||/||T2|| : 1.5117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.771757 |
| 3 1 | 2 4 | 95 | | -0.199637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.184859 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.356986 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.198996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9147
Printed all single excitations greater than 0.166807
Printed all double excitations greater than 0.110343
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.283435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284277 7.735562
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284273 7.735473
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.968950251302147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1106 %
Double Excitation Contribution : 6.8894 %
||T1||/||T2|| : 3.6763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.913100 |
| 3 1 | 2 5 | 126 | | -0.239240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.108851 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.064078 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.076105 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.058441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.192988
Printed all double excitations greater than 0.052495
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.510782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2079974296 5.6598979703
2 0.4143554936 11.2751865366
3 0.5018876464 13.6570575772
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.045226228713730
@@ 3 2 -112.838868164641553
@@ 3 3 -112.751336011840237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5753 %
Double Excitation Contribution (+/-): 0.2506 % / 1.1741 %
||T1||/||T2|| : 8.3180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.930004 |
| 3 1 | 2 5 | 126 | | -0.311602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033820 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034001 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.034323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023872
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1137 %
Double Excitation Contribution (+/-): 0.7980 % / 4.0883 %
||T1||/||T2|| : 4.4120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.907155 |
| 3 1 | 2 4 | 95 | | -0.299206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.058096 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098788 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.047993 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.051407 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.079430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.195052
Printed all double excitations greater than 0.044210
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.9696 %
Double Excitation Contribution (+/-): 7.7932 % / 43.2372 %
||T1||/||T2|| : 0.9796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.309313 |
| 3 1 | 1 4 | 94 | | 0.202283 |
| 3 1 | 1 5 | 125 | | 0.249507 |
| 3 1 | 2 5 | 126 | | 0.484784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.349947 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.238454 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.430693 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.153647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.139956
Printed all double excitations greater than 0.142871
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= 0.501888
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208040 5.661047
2 0.414392 11.276187
3 0.502086 13.662454
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= 0.502086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208039 5.661025
2 0.414394 11.276221
3 0.502083 13.662375
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.751140611646548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5760 %
Double Excitation Contribution (+/-): 0.2504 % / 1.1736 %
||T1||/||T2|| : 8.3201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.930000 |
| 3 1 | 2 5 | 126 | | -0.311639 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033824 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033984 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.034293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1302 %
Double Excitation Contribution (+/-): 0.7943 % / 4.0755 %
||T1||/||T2|| : 4.4198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.907259 |
| 3 1 | 2 4 | 95 | | -0.299227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.057949 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.098622 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.047845 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.051242 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.079272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195069
Printed all double excitations greater than 0.044135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 49.6983 %
Double Excitation Contribution (+/-): 7.6768 % / 42.6249 %
||T1||/||T2|| : 0.9940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.316603 |
| 3 1 | 1 4 | 94 | | 0.200509 |
| 3 1 | 1 5 | 125 | | 0.249701 |
| 3 1 | 2 5 | 126 | | 0.488082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.347543 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.236602 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.427257 |
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | -0.152647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9075
Printed all single excitations greater than 0.140994
Printed all double excitations greater than 0.141847
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= 0.414394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208529 5.674361
2 0.414779 11.286710
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= 0.414779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208527 5.674322
2 0.414781 11.286774
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.838442328667554
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5893 %
Double Excitation Contribution (+/-): 0.2483 % / 1.1625 %
||T1||/||T2|| : 8.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.929961 |
| 3 1 | 2 5 | 126 | | -0.312052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033579 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033717 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.033976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2924 %
Double Excitation Contribution (+/-): 0.7616 % / 3.9461 %
||T1||/||T2|| : 4.4991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.908293 |
| 3 1 | 2 4 | 95 | | -0.299415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.056710 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.096621 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | 0.046622 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.049751 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.077638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.195236
Printed all double excitations greater than 0.043394
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209527 5.701517
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209524 5.701433
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -113.043699855262886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6160 %
Double Excitation Contribution (+/-): 0.2440 % / 1.1400 %
||T1||/||T2|| : 8.4412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.929872 |
| 3 1 | 2 5 | 126 | | -0.312904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.033111 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.033188 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.033295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023529
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.604402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3105550642 8.4506331713
2 0.3150256585 8.5722842304
3 0.5765790708 15.6895146221
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.942668594031602
@@ 4 2 -112.938197999735721
@@ 4 3 -112.676644587501627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7296 %
Double Excitation Contribution : 8.2704 %
||T1||/||T2|| : 3.3304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.639765 |
| 2 3 | 2 1 | 113 | | -0.199506 |
| 3 2 | 1 1 | 81 | | -0.639765 |
| 3 2 | 2 1 | 82 | | 0.199506 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096981 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096981 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096981 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.191551
Printed all double excitations greater than 0.057517
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9325 %
Double Excitation Contribution : 11.0675 %
||T1||/||T2|| : 2.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.630972 |
| 2 3 | 2 1 | 113 | | -0.197481 |
| 3 2 | 1 1 | 81 | | 0.630972 |
| 3 2 | 2 1 | 82 | | -0.197481 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.084867 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102665 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102665 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.115110 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.115110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.188608
Printed all double excitations greater than 0.066536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8541 %
Double Excitation Contribution : 96.1459 %
||T1||/||T2|| : 0.2002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.059373 |
| 3 2 | 1 1 | 81 | | 0.059373 |
| 4 1 | 1 5 | 65 | | 0.165800 |
| 4 1 | 3 5 | 67 | | 0.043565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.824726 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.263400 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.263400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.039264
Printed all double excitations greater than 0.196108
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= 0.576579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310621 8.452440
2 0.315120 8.574845
3 0.577548 15.715880
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= 0.577548
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310619 8.452367
2 0.315116 8.574752
3 0.577515 15.714973
Converged root to diff. 0.000033 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.675708991145967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7734 %
Double Excitation Contribution : 8.2266 %
||T1||/||T2|| : 3.3400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.639904 |
| 2 3 | 2 1 | 113 | | -0.199625 |
| 3 2 | 1 1 | 81 | | -0.639904 |
| 3 2 | 2 1 | 82 | | 0.199625 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.096594 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.096594 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.096594 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.096594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.191597
Printed all double excitations greater than 0.057364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9828 %
Double Excitation Contribution : 11.0172 %
||T1||/||T2|| : 2.8420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.631147 |
| 2 3 | 2 1 | 113 | | -0.197577 |
| 3 2 | 1 1 | 81 | | 0.631147 |
| 3 2 | 2 1 | 82 | | -0.197577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.084577 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.102352 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102352 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.114758 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.114758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.188661
Printed all double excitations greater than 0.066384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8932 %
Double Excitation Contribution : 96.1068 %
||T1||/||T2|| : 0.2013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.059478 |
| 3 2 | 1 1 | 81 | | 0.059478 |
| 4 1 | 1 5 | 65 | | 0.166845 |
| 4 1 | 3 5 | 67 | | 0.043692 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.824549 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.263637 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.263637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9250
Printed all single excitations greater than 0.039463
Printed all double excitations greater than 0.196068
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= 0.315116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311231 8.469013
2 0.315932 8.596957
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= 0.315932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311229 8.468962
2 0.315930 8.596894
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.937293622337251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1216 %
Double Excitation Contribution : 7.8784 %
||T1||/||T2|| : 3.4195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.641110 |
| 2 3 | 2 1 | 113 | | -0.200241 |
| 3 2 | 1 1 | 81 | | -0.641110 |
| 3 2 | 2 1 | 82 | | 0.200241 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.093536 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.093536 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093536 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.093536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191960
Printed all double excitations greater than 0.056137
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3888 %
Double Excitation Contribution : 10.6112 %
||T1||/||T2|| : 2.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.632560 |
| 2 3 | 2 1 | 113 | | -0.198326 |
| 3 2 | 1 1 | 81 | | 0.632560 |
| 3 2 | 2 1 | 82 | | -0.198326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.082180 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.099798 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.099798 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.111895 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.111895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.189091
Printed all double excitations greater than 0.065150
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311229
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311239 8.469248
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.941984493672294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1252 %
Double Excitation Contribution : 7.8748 %
||T1||/||T2|| : 3.4203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.641124 |
| 2 3 | 2 1 | 113 | | -0.200237 |
| 3 2 | 1 1 | 81 | | -0.641124 |
| 3 2 | 2 1 | 82 | | 0.200237 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.093507 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.093507 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.093507 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.093507 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.191964
Printed all double excitations greater than 0.056124
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.602473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2873425352 7.8189881245
2 0.3044034249 8.2832385487
3 0.5347313700 14.5507807595
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.965881123095571
@@ 4 2 -112.948820233409194
@@ 4 3 -112.718492288223032
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0515 %
Double Excitation Contribution (+/-): 0.2200 % / 1.7285 %
||T1||/||T2|| : 7.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658626 |
| 2 3 | 2 1 | 113 | | -0.204252 |
| 3 2 | 1 1 | 81 | | 0.658626 |
| 3 2 | 2 1 | 82 | | -0.204252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.035364 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.035364 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046439 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198042
Printed all double excitations greater than 0.027918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1434 %
Double Excitation Contribution (+/-): 0.2463 % / 2.6102 %
||T1||/||T2|| : 5.8316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658828 |
| 2 3 | 2 1 | 113 | | -0.202341 |
| 3 2 | 1 1 | 81 | | -0.658828 |
| 3 2 | 2 1 | 82 | | 0.202341 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.045538 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.038748 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038748 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056550 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197123
Printed all double excitations greater than 0.033803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6480 %
Double Excitation Contribution (+/-): 7.8942 % / 89.4578 %
||T1||/||T2|| : 0.1649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.107171 |
| 2 3 | 2 1 | 113 | | -0.034453 |
| 3 2 | 1 1 | 81 | | -0.107171 |
| 3 2 | 2 1 | 82 | | 0.034453 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.233702 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.770964 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.268221 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.268221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.032545
Printed all double excitations greater than 0.197334
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= 0.534731
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287390 7.820292
2 0.304589 8.288290
3 0.537260 14.619583
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= 0.537260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287397 7.820472
2 0.304594 8.288414
3 0.537168 14.617086
Converged root to diff. 0.000092 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.716055618461567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0768 %
Double Excitation Contribution (+/-): 0.2192 % / 1.7040 %
||T1||/||T2|| : 7.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658698 |
| 2 3 | 2 1 | 113 | | -0.204396 |
| 3 2 | 1 1 | 81 | | 0.658698 |
| 3 2 | 2 1 | 82 | | -0.204396 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.034916 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.034916 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.045938 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.045938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.198067
Printed all double excitations greater than 0.027736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1789 %
Double Excitation Contribution (+/-): 0.2451 % / 2.5760 %
||T1||/||T2|| : 5.8692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658939 |
| 2 3 | 2 1 | 113 | | -0.202491 |
| 3 2 | 1 1 | 81 | | -0.658939 |
| 3 2 | 2 1 | 82 | | 0.202491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.045095 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.038335 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.038335 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.056048 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.056048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197159
Printed all double excitations greater than 0.033592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5982 %
Double Excitation Contribution (+/-): 7.8707 % / 89.5311 %
||T1||/||T2|| : 0.1633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.106311 |
| 2 3 | 2 1 | 113 | | -0.033488 |
| 3 2 | 1 1 | 81 | | -0.106311 |
| 3 2 | 2 1 | 82 | | 0.033488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.233327 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.771496 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.268803 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.268803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.032238
Printed all double excitations greater than 0.197385
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= 0.304594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287593 7.825803
2 0.305184 8.304491
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= 0.305184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287594 7.825834
2 0.305185 8.304515
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.948038340632053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1483 %
Double Excitation Contribution (+/-): 0.2169 % / 1.6348 %
||T1||/||T2|| : 7.2804
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658913 |
| 2 3 | 2 1 | 113 | | -0.204753 |
| 3 2 | 1 1 | 81 | | 0.658913 |
| 3 2 | 2 1 | 82 | | -0.204753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.033638 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033638 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044500 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198140
Printed all double excitations greater than 0.027216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2806 %
Double Excitation Contribution (+/-): 0.2416 % / 2.4777 %
||T1||/||T2|| : 5.9811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.659256 |
| 2 3 | 2 1 | 113 | | -0.202908 |
| 3 2 | 1 1 | 81 | | -0.659256 |
| 3 2 | 2 1 | 82 | | 0.202908 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.043822 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.037159 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.037159 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.054570 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.054570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197262
Printed all double excitations greater than 0.032981
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287594
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287611 7.826299
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 -112.965612444856134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1519 %
Double Excitation Contribution (+/-): 0.2166 % / 1.6315 %
||T1||/||T2|| : 7.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.658923 |
| 2 3 | 2 1 | 113 | | -0.204771 |
| 3 2 | 1 1 | 81 | | 0.658923 |
| 3 2 | 2 1 | 82 | | -0.204771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.033581 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033581 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.044438 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.044438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198143
Printed all double excitations greater than 0.027189
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7625972615
Total MP2 energy: -113.2307182739
Total CC2 energy: -113.2435625965
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3360675 | 9.14486 | 73758.285 | 95.67 |
| ^1A1 | 2 | 0.4345873 | 11.82572 | 95380.881 | 93.29 |
| ^1A1 | 3 | 0.4919021 | 13.38534 | 107960.038 | 94.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2698979 | 7.34429 | 59235.738 | 98.90 |
| ^3A1 | 2 | 0.2991704 | 8.14084 | 65660.307 | 98.73 |
| ^3A1 | 3 | 0.4472809 | 12.17113 | 98166.808 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2894658 | 7.87676 | 63530.393 | 95.58 |
| ^1B1 | 2 | 0.4842700 | 13.17766 | 106284.973 | 91.63 |
| ^1B1 | 3 | 0.5288414 | 14.39051 | 116067.279 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2158221 | 5.87282 | 47367.472 | 99.16 |
| ^3B1 | 2 | 0.4194346 | 11.41340 | 92055.260 | 97.80 |
| ^3B1 | 3 | 0.5144052 | 13.99768 | 112898.900 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2894658 | 7.87676 | 63530.393 | 95.58 |
| ^1B2 | 2 | 0.4842700 | 13.17766 | 106284.973 | 91.63 |
| ^1B2 | 3 | 0.5288414 | 14.39051 | 116067.279 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2158221 | 5.87282 | 47367.472 | 99.16 |
| ^3B2 | 2 | 0.4194346 | 11.41340 | 92055.260 | 97.80 |
| ^3B2 | 3 | 0.5144052 | 13.99768 | 112898.900 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3246321 | 8.83369 | 71248.501 | 95.29 |
| ^1A2 | 2 | 0.3360680 | 9.14488 | 73758.400 | 94.49 |
| ^1A2 | 3 | 0.6056506 | 16.48059 | 132924.933 | 93.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2991693 | 8.14081 | 65660.071 | 98.73 |
| ^3A2 | 2 | 0.3235623 | 8.80458 | 71013.716 | 98.43 |
| ^3A2 | 3 | 0.6046235 | 16.45264 | 132699.528 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9074951186
2 ^1A1 -112.8089753204
3 ^1A1 -112.7516604666
1 ^3A1 -112.9736647146
2 ^3A1 -112.9443922237
3 ^3A1 -112.7962817022
1 ^1B1 -112.9540968235
2 ^1B1 -112.7592926217
3 ^1B1 -112.7147211562
1 ^3B1 -113.0277405126
2 ^3B1 -112.8241279648
3 ^3B1 -112.7291573535
1 ^1B2 -112.9540968235
2 ^1B2 -112.7592926217
3 ^1B2 -112.7147211562
1 ^3B2 -113.0277405126
2 ^3B2 -112.8241279648
3 ^3B2 -112.7291573535
1 ^1A2 -112.9189305375
2 ^1A2 -112.9074945961
3 ^1A2 -112.6379120333
1 ^3A2 -112.9443932987
2 ^3A2 -112.9200002951
3 ^3A2 -112.6389390533
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.2435625965
Total CCSD energy: -113.2275097927
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3147976 | 8.56608 | 69090.076 | 93.62 |
| ^1A1 | 2 | 0.4487341 | 12.21067 | 98485.740 | 92.83 |
| ^1A1 | 3 | 0.5000239 | 13.60634 | 109742.560 | 93.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2523398 | 6.86652 | 55382.192 | 98.86 |
| ^3A1 | 2 | 0.2834032 | 7.71179 | 62199.809 | 98.61 |
| ^3A1 | 3 | 0.4515060 | 12.28610 | 99094.106 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2875336 | 7.82419 | 63106.337 | 94.74 |
| ^1B1 | 2 | 0.4787363 | 13.02708 | 105070.475 | 84.13 |
| ^1B1 | 3 | 0.5263333 | 14.32226 | 115516.803 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2113974 | 5.75242 | 46396.367 | 98.97 |
| ^3B1 | 2 | 0.4202693 | 11.43611 | 92238.441 | 97.71 |
| ^3B1 | 3 | 0.5107818 | 13.89908 | 112103.642 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2875336 | 7.82419 | 63106.337 | 94.74 |
| ^1B2 | 2 | 0.4787363 | 13.02708 | 105070.475 | 84.13 |
| ^1B2 | 3 | 0.5263333 | 14.32226 | 115516.803 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2113974 | 5.75242 | 46396.367 | 98.97 |
| ^3B2 | 2 | 0.4202693 | 11.43611 | 92238.441 | 97.71 |
| ^3B2 | 3 | 0.5107818 | 13.89908 | 112103.642 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3097950 | 8.42995 | 67992.142 | 94.15 |
| ^1A2 | 2 | 0.3147970 | 8.56606 | 69089.952 | 91.76 |
| ^1A2 | 3 | 0.6044017 | 16.44661 | 132650.841 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2834039 | 7.71181 | 62199.973 | 98.61 |
| ^3A2 | 2 | 0.3036192 | 8.26190 | 66636.711 | 97.94 |
| ^3A2 | 3 | 0.6024730 | 16.39412 | 132227.528 | 97.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9127122393
2 ^1A1 -112.7787757408
3 ^1A1 -112.7274858947
1 ^3A1 -112.9751699581
2 ^3A1 -112.9441066070
3 ^3A1 -112.7760038223
1 ^1B1 -112.9399761639
2 ^1B1 -112.7487734796
3 ^1B1 -112.7011765044
1 ^3B1 -113.0161123892
2 ^3B1 -112.8072405267
3 ^3B1 -112.7167280122
1 ^1B2 -112.9399761639
2 ^1B2 -112.7487734796
3 ^1B2 -112.7011765044
1 ^3B2 -113.0161123892
2 ^3B2 -112.8072405267
3 ^3B2 -112.7167280122
1 ^1A2 -112.9177147956
2 ^1A2 -112.9127128074
3 ^1A2 -112.6231080825
1 ^3A2 -112.9441058608
2 ^3A2 -112.9238905933
3 ^3A2 -112.6250368417
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.2275097927
Total CC3 energy: -113.2532236583
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3159307 | 8.59691 | 69338.778 | 91.89 |
| ^1A1 | 2 | 0.4405273 | 11.98736 | 96684.555 | 89.58 |
| ^1A1 | 3 | 0.4880711 | 13.28109 | 107119.214 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2584384 | 7.03247 | 56720.676 | 98.52 |
| ^3A1 | 2 | 0.2876091 | 7.82624 | 63122.893 | 98.15 |
| ^3A1 | 3 | 0.4394330 | 11.95758 | 96444.384 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2842734 | 7.73547 | 62390.801 | 93.11 |
| ^1B1 | 2 | 0.4589981 | 12.48997 | 100738.438 | 69.56 |
| ^1B1 | 3 | 0.5249207 | 14.28382 | 115206.768 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2095238 | 5.70143 | 45985.159 | 98.62 |
| ^3B1 | 2 | 0.4147813 | 11.28677 | 91033.979 | 95.29 |
| ^3B1 | 3 | 0.5020830 | 13.66237 | 110194.491 | 49.70 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2842734 | 7.73547 | 62390.801 | 93.11 |
| ^1B2 | 2 | 0.4589981 | 12.48997 | 100738.438 | 69.56 |
| ^1B2 | 3 | 0.5249207 | 14.28382 | 115206.768 | 92.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2095238 | 5.70143 | 45985.159 | 98.62 |
| ^3B2 | 2 | 0.4147813 | 11.28677 | 91033.979 | 95.29 |
| ^3B2 | 3 | 0.5020830 | 13.66237 | 110194.491 | 49.70 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3112392 | 8.46925 | 68309.100 | 92.13 |
| ^1A2 | 2 | 0.3159300 | 8.59689 | 69338.628 | 89.39 |
| ^1A2 | 3 | 0.5775147 | 15.71497 | 126749.818 | 3.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2876112 | 7.82630 | 63123.364 | 98.15 |
| ^3A2 | 2 | 0.3051853 | 8.30451 | 66980.434 | 97.28 |
| ^3A2 | 3 | 0.5371680 | 14.61709 | 117894.756 | 2.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9372929368
2 ^1A1 -112.8126964077
3 ^1A1 -112.7651526025
1 ^3A1 -112.9947852410
2 ^3A1 -112.9656145944
3 ^3A1 -112.8137907065
1 ^1B1 -112.9689502513
2 ^1B1 -112.7942255577
3 ^1B1 -112.7283029956
1 ^3B1 -113.0436998553
2 ^3B1 -112.8384423287
3 ^3B1 -112.7511406116
1 ^1B2 -112.9689502513
2 ^1B2 -112.7942255577
3 ^1B2 -112.7283029956
1 ^3B2 -113.0436998553
2 ^3B2 -112.8384423287
3 ^3B2 -112.7511406116
1 ^1A2 -112.9419844937
2 ^1A2 -112.9372936223
3 ^1A2 -112.6757089911
1 ^3A2 -112.9656124449
2 ^3A2 -112.9480383406
3 ^3A2 -112.7160556185
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 101055.730 25668.154
Date and time (Linux) : Wed Jan 22 21:10:51 2020
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 28 hours 4 minutes 22 seconds
Total wall time used in DALTON: 7 hours 7 minutes 50 seconds
Date and time (Linux) : Wed Jan 22 21:10:51 2020
Host name : nazare050.cluster
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