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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-21.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:21:46 2020
Host name : nazare066.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.90016348 Isotope 1
6 : 0.00000000 0.00000000 -1.19983652 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 -1.1998365239
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9001634761
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.466909 0.000000 1.000000 0.000000
IC 8.466909 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 59688.73 MHz ( 1.991002 cm-1)
@ Nuclear repulsion energy : 22.857142857143 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 0.00228867 0.00581721 0.01940412
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.31 seconds
Total CPU time used in HERMIT: 4.62 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.686325 -11.350468 -1.586215 -0.796010 -0.452965
-0.132918
Huckel EWMO eigenvalues for symmetry : 2
-0.720581 -0.302519
Huckel EWMO eigenvalues for symmetry : 3
-0.720581 -0.302519
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:21:47 2020
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -112.489123718 2.70D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.005871
@ MULPOP C 0.27; O -0.27;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.775834376 5.57D-01 -2.87D-01 5 1 1 0
Virial theorem: -V/T = 1.996894
@ MULPOP C 0.20; O -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.789212616 1.19D-01 -1.34D-02 5 1 1 0
Virial theorem: -V/T = 2.000338
@ MULPOP C 0.19; O -0.19;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.790459417 3.20D-02 -1.25D-03 5 1 1 0
Virial theorem: -V/T = 2.000652
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 5 -112.790524910 2.28D-02 -6.55D-05 5 1 1 0
Virial theorem: -V/T = 2.000312
@ MULPOP C 0.16; O -0.16;
-----------------------------------------------------------------------------
@ 6 -112.790547166 2.57D-03 -2.23D-05 5 1 1 0
Virial theorem: -V/T = 2.000509
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 7 -112.790547834 4.71D-04 -6.68D-07 5 1 1 0
Virial theorem: -V/T = 2.000509
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 8 -112.790547855 1.09D-04 -2.07D-08 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 9 -112.790547856 1.13D-05 -1.13D-09 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 10 -112.790547856 1.52D-06 -1.88D-11 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP C 0.15; O -0.15;
-----------------------------------------------------------------------------
@ 11 -112.790547856 3.27D-07 -2.84D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.790547856107 3.27D-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 -20.66417402 -11.35223087 -1.53327099 -0.80584479 -0.55264023
0.19644336 0.22479751 0.41279886 0.56295685 0.66630615
0.73057934 0.83710770 1.13472455 1.20374211 1.30441599
1.66855824 1.72970346 1.89140282 2.07984809 2.14432838
2.15189987 2.53915580 3.25279881 3.57531751 3.78922441
2 B1 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574
0.98362423 1.59651257 1.86952545 1.89377905 2.10822708
2.30104567 2.86963493 3.43488910 3.96142548 4.05391223
4.56988648 5.08325217 5.26459167 6.19677976 6.23886028
6.42943526
3 B2 -0.64755055 0.13070241 0.29647853 0.56871595 0.76928574
0.98362423 1.59651257 1.86952545 1.89377905 2.10822708
2.30104567 2.86963493 3.43488910 3.96142548 4.05391223
4.56988648 5.08325217 5.26459167 6.19677976 6.23886028
6.42943526
4 A2 0.56295685 1.30441599 1.72970346 2.15189987 3.78922441
3.89692159 4.20600203 5.05670177 6.10756664 6.30927183
7.42924216 9.27021308 10.54802404 11.84156609 12.16604239
21.72595408
E(LUMO) : 0.13070241 au (symmetry 3)
- E(HOMO) : -0.55264023 au (symmetry 1)
------------------------------------------
gap : 0.68334264 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.515 0.920
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.790547856107
@ Nuclear repulsion: 22.857142857143
@ Electronic energy: -135.647690713250
@ Final gradient norm: 0.000000327293
Date and time (Linux) : Wed Jan 22 15:21:48 2020
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0025 -0.0141 -0.0055 -0.0002 0.0100 0.0049
2 C :s 0.0004 0.0125 0.4465 0.5433 0.6058 -0.1488 -0.2806
3 C :s 0.0000 0.0024 0.0073 0.0146 -0.0313 -1.0372 -1.1113
4 C :s -0.0030 -0.0119 -0.1357 -0.0535 0.1304 1.3675 -1.8600
5 C :s -0.0002 -0.0059 -0.1065 -0.1423 0.2263 6.0435 2.5802
6 C :pz 0.0004 0.0154 0.3629 0.2160 -0.7163 0.1398 0.1531
7 C :pz -0.0009 -0.0077 -0.0147 -0.0048 0.0013 -0.1303 -0.0656
8 C :pz 0.0002 -0.0096 -0.1327 -0.0638 0.1630 1.7590 -1.0692
9 C :pz -0.0001 -0.0039 -0.0848 -0.0742 0.1126 1.6261 -2.1682
10 C :dxx -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295
11 C :dyy -0.0001 -0.0009 -0.0040 -0.0018 0.0049 0.0137 0.0295
12 C :dzz 0.0002 -0.0011 0.0119 0.0083 -0.0047 0.0201 0.0121
13 C :dxx 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841
14 C :dyy 0.0005 0.0014 -0.0008 0.0004 -0.0052 -0.2029 -0.2841
15 C :dzz -0.0011 0.0034 -0.0015 -0.0003 -0.0130 -0.1791 -0.3089
16 C :dxx 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496
17 C :dyy 0.0001 0.0005 -0.0031 0.0046 -0.0033 -0.6873 -0.7496
18 C :dzz 0.0001 0.0004 0.0047 0.0084 -0.0029 -0.2552 -1.3385
21 C :fzzz 0.0000 0.0002 0.0028 0.0017 -0.0012 -0.0008 -0.0171
22 C :fxxz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074
23 C :fyyz -0.0003 0.0002 0.0005 -0.0009 -0.0061 -0.1034 0.0074
24 C :fzzz -0.0002 0.0004 0.0035 0.0013 -0.0055 -0.0435 -0.0685
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0014 0.0041 0.0206
27 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0021 0.0103
29 C :g500 0.0000 -0.0005 0.0007 0.0005 0.0011 0.0084 0.0166
30 C :g500 0.0001 -0.0003 0.0020 0.0014 -0.0002 0.0106 -0.0024
31 O :s 1.0019 -0.0003 -0.0098 0.0011 -0.0007 -0.0334 0.0191
32 O :s 0.0084 0.0015 0.8147 -0.4530 -0.0743 -0.3313 0.1914
33 O :s 0.0003 -0.0003 0.0099 -0.0005 -0.0003 0.4249 -0.3185
34 O :s -0.0020 0.0001 -0.0463 -0.0509 0.0142 0.0496 0.1826
35 O :s -0.0037 0.0011 -0.1006 -0.1048 -0.0655 -5.9195 5.6778
36 O :pz -0.0091 -0.0012 -0.2517 -0.7548 0.3662 -0.0611 -0.0375
37 O :pz 0.0063 0.0006 0.0088 0.0025 -0.0018 -0.0730 0.1715
38 O :pz -0.0011 -0.0046 0.0162 0.0747 -0.0201 0.6082 -1.2012
39 O :pz 0.0022 -0.0002 0.0486 0.0599 0.0124 1.0470 -1.3563
40 O :dxx -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089
41 O :dyy -0.0007 -0.0000 0.0009 -0.0025 0.0008 0.0134 -0.0089
43 O :dxx 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179
44 O :dyy 0.0008 -0.0001 -0.0040 -0.0025 0.0022 0.0271 -0.0179
45 O :dzz 0.0017 0.0001 0.0084 0.0126 -0.0070 0.0430 -0.0452
46 O :dxx 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846
47 O :dyy 0.0003 -0.0001 0.0040 -0.0072 0.0066 0.3992 -0.2846
48 O :dzz 0.0010 0.0008 0.0159 0.0038 -0.0038 0.2489 -0.1087
52 O :fxxz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890
53 O :fyyz 0.0004 0.0006 0.0014 -0.0033 0.0005 -0.0252 0.0890
54 O :fzzz 0.0003 0.0002 -0.0005 -0.0047 0.0025 -0.0181 0.0643
56 O :g500 -0.0003 -0.0000 0.0010 -0.0005 -0.0000 0.0103 -0.0084
Orbital 8 9 10 11 12 13 14
1 C :s 0.0046 -0.0000 0.0106 0.0042 -0.0526 0.0149 -0.0052
2 C :s 0.0972 -0.0000 -0.0634 0.1057 -0.8581 0.3968 -0.2317
3 C :s 0.2902 0.0000 -1.2256 -0.0481 3.7460 -1.1568 0.5441
4 C :s 6.1715 -0.0000 1.4129 3.1565 -0.2137 8.1775 9.9480
5 C :s -0.5890 -0.0000 4.2380 3.9759 -5.7664 2.0698 0.3678
6 C :pz 0.0677 -0.0000 -0.3102 0.1050 0.3527 0.7348 -1.0917
7 C :pz -1.1214 -0.0000 0.7416 -0.7583 -0.3649 -2.2078 -4.6328
8 C :pz 9.3570 0.0000 -2.2561 4.6601 3.8255 13.7108 26.7115
9 C :pz -0.1261 0.0000 2.1138 1.9102 1.0291 1.4266 0.5631
10 C :dxx 0.0057 -0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234
11 C :dyy 0.0057 0.2035 -0.0315 0.0040 -0.0684 -0.0289 0.0234
12 C :dzz -0.0214 0.0000 0.0796 0.0147 -0.0405 0.0832 -0.0287
13 C :dxx -0.0650 1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282
14 C :dyy -0.0650 -1.0537 -0.0433 -0.0549 0.7804 0.0829 -0.1282
15 C :dzz 0.5401 -0.0000 -0.4483 0.0947 0.9341 -0.5205 0.8015
16 C :dxx 0.4528 -0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877
17 C :dyy 0.4528 0.6491 -1.0858 0.2958 2.1195 -0.3270 0.8877
18 C :dzz 1.6904 0.0000 0.4945 0.3300 3.1227 3.0590 3.2703
19 C :fxxz -0.0261 0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929
20 C :fyyz -0.0261 -0.0006 0.0198 -0.0219 -0.0008 -0.0301 -0.0929
21 C :fzzz 0.0014 -0.0000 0.0227 -0.0051 0.0284 0.0009 -0.0308
22 C :fxxz -0.6717 -0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424
23 C :fyyz -0.6717 0.0123 0.2800 -0.3625 -0.1972 -1.0145 -2.2424
24 C :fzzz -0.5016 -0.0000 0.4614 -0.3495 -0.0788 -0.6018 -1.9537
25 C :g500 0.0037 -0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106
26 C :g500 0.0074 -0.0000 -0.0323 0.0041 -0.0362 -0.0432 0.0213
27 C :g500 -0.0173 -0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191
28 C :g500 0.0037 0.0979 -0.0162 0.0020 -0.0181 -0.0216 0.0106
29 C :g500 -0.0173 0.0990 0.0102 0.0041 -0.0389 0.0060 -0.0191
30 C :g500 -0.0066 0.0000 0.0437 0.0017 -0.0026 0.0878 0.0061
31 O :s 0.0259 -0.0000 -0.0162 -0.1336 -0.0047 0.0142 0.0134
32 O :s 0.0095 -0.0000 0.2248 -0.1921 0.0434 -0.1284 0.2802
33 O :s 0.0764 0.0000 0.2800 1.7538 0.2915 0.0006 0.5036
34 O :s -1.5270 0.0000 -0.6648 2.4492 -0.4214 -2.5755 -1.6763
35 O :s -7.1706 -0.0000 -4.1706 -17.9674 -7.7815 -11.8101 -17.8346
36 O :pz -0.2246 0.0000 -0.2370 0.1057 -0.0921 0.7625 0.0484
37 O :pz -0.1109 0.0000 -0.3710 -0.0237 -0.3434 -1.1004 -0.4707
38 O :pz 1.5789 -0.0000 2.1047 0.4293 2.3142 6.7409 4.1107
39 O :pz 4.3412 0.0000 -0.6539 3.4103 2.1547 1.7308 5.5808
40 O :dxx -0.0038 -0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134
41 O :dyy -0.0038 0.0040 0.0101 0.0543 0.0075 -0.0064 0.0134
42 O :dzz -0.0231 0.0000 0.0029 0.0502 -0.0118 -0.0158 -0.0365
43 O :dxx -0.0118 0.0015 0.0210 0.1164 0.0176 0.0034 0.0351
44 O :dyy -0.0118 -0.0015 0.0210 0.1164 0.0176 0.0034 0.0351
45 O :dzz 0.0717 -0.0000 0.0138 0.1626 0.0489 -0.0336 0.0648
46 O :dxx -0.0065 -0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422
47 O :dyy -0.0065 0.0186 0.1997 1.7608 0.2634 -0.2102 0.4422
48 O :dzz -0.5971 0.0000 0.1820 1.5383 -0.0296 -0.0715 -0.5692
49 O :fxxz 0.0015 0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075
50 O :fyyz 0.0015 -0.0006 -0.0089 -0.0013 -0.0109 -0.0277 -0.0075
51 O :fzzz 0.0011 0.0000 -0.0035 -0.0035 -0.0066 -0.0129 -0.0031
52 O :fxxz -0.0539 -0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595
53 O :fyyz -0.0539 0.0002 -0.1501 -0.0320 -0.1987 -0.5133 -0.2595
54 O :fzzz 0.0207 0.0000 -0.1768 0.0000 -0.1429 -0.5437 -0.1296
55 O :g500 0.0020 -0.0011 0.0035 0.0199 0.0047 0.0020 0.0089
56 O :g500 0.0040 0.0000 0.0071 0.0397 0.0094 0.0039 0.0179
57 O :g500 -0.0096 -0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129
58 O :g500 0.0020 0.0011 0.0035 0.0199 0.0047 0.0020 0.0089
59 O :g500 -0.0096 0.0006 0.0032 0.0348 -0.0027 -0.0181 -0.0129
60 O :g500 -0.0159 0.0000 -0.0003 0.0143 -0.0115 -0.0136 -0.0230
Orbital 15
10 C :dxx -0.0791
11 C :dyy 0.0791
13 C :dxx 0.4635
14 C :dyy -0.4635
16 C :dxx -0.3283
17 C :dyy 0.3283
22 C :fxxz 0.0530
23 C :fyyz -0.0530
25 C :g500 -0.0394
27 C :g500 -0.0475
28 C :g500 0.0394
29 C :g500 0.0475
40 O :dxx 0.0381
41 O :dyy -0.0381
43 O :dxx -0.1126
44 O :dyy 0.1126
46 O :dxx 0.5464
47 O :dyy -0.5464
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910
2 C :px 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378
3 C :px 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149
4 C :px 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966
5 C :dxz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214
6 C :dxz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061
7 C :dxz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680
8 C :fxxx -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
9 C :fxyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
10 C :fxzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410
11 C :fxxx -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
12 C :fxyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
13 C :fxzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897
14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417
17 O :px -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016
18 O :px 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935
19 O :px -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070
20 O :px 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229
21 O :dxz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688
22 O :dxz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575
23 O :dxz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381
24 O :fxxx -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
25 O :fxyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
26 O :fxzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023
27 O :fxxx 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
28 O :fxyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
29 O :fxzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363
30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326
Orbital 8 9 10 11
1 C :px 0.0000 0.1288 -0.0608 1.0006
2 C :px -0.0000 0.0292 0.1137 -2.5960
3 C :px 0.0000 0.1380 -0.2083 11.7968
4 C :px -0.0000 0.1028 0.5228 -1.2616
5 C :dxz -0.0000 -0.7375 0.4906 0.1374
6 C :dxz -0.0000 4.5746 -2.8645 -0.8298
7 C :dxz 0.0000 -1.0252 0.9159 0.1473
8 C :fxxx -0.0233 -0.0091 0.0098 -0.0943
9 C :fxyy 0.0700 -0.0091 0.0098 -0.0943
10 C :fxzz 0.0000 0.0049 -0.0312 -0.1115
11 C :fxxx 0.2136 -0.0550 -0.1378 -1.7171
12 C :fxyy -0.6407 -0.0550 -0.1378 -1.7171
13 C :fxzz 0.0000 -0.1391 0.7327 -1.7152
14 C :g500 0.0015 -0.3775 0.2412 0.0643
15 C :g500 -0.0045 -0.3775 0.2412 0.0643
16 C :g500 0.0000 -0.3992 0.2850 0.0539
17 O :px -0.0000 -0.6092 -0.2552 0.1032
18 O :px 0.0000 -3.0711 -2.0646 0.5719
19 O :px -0.0000 11.2274 6.9189 -1.8289
20 O :px -0.0000 -0.8427 -1.1798 0.1083
21 O :dxz 0.0000 0.0090 -0.0249 0.0002
22 O :dxz -0.0000 -0.0952 0.1164 0.0340
23 O :dxz 0.0000 0.2907 -0.1954 -0.2102
24 O :fxxx -0.0008 -0.0488 -0.0329 0.0085
25 O :fxyy 0.0025 -0.0488 -0.0329 0.0085
26 O :fxzz -0.0000 -0.0374 -0.0283 0.0017
27 O :fxxx 0.0095 -1.2882 -0.8450 0.2213
28 O :fxyy -0.0285 -1.2882 -0.8450 0.2213
29 O :fxzz 0.0000 -1.3032 -1.0146 0.2933
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4576 -0.5570 -0.6101 0.2728 0.1870 -1.1762 -0.1910
2 C :py 0.0058 -0.2331 1.0261 -0.0363 0.0905 -2.9320 -0.5378
3 C :py 0.0702 1.0400 -4.7426 -0.3487 0.2422 12.7092 -0.3149
4 C :py 0.0625 -0.9811 1.7155 -1.3344 0.7441 -1.1058 -0.7966
5 C :dyz -0.0125 0.0026 0.0222 -0.0111 0.3714 0.0401 -0.1214
6 C :dyz -0.0281 0.0258 -0.1404 -0.0957 -1.8403 -0.2281 0.6061
7 C :dyz -0.0262 -0.0377 0.0301 -0.6570 2.2455 0.4701 -1.9680
8 C :fxxy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
9 C :fyyy -0.0001 -0.0075 0.0258 0.0007 0.0047 -0.0669 -0.0101
10 C :fyzz -0.0049 -0.0061 0.0236 -0.0106 0.0062 -0.0622 -0.0410
11 C :fxxy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
12 C :fyyy -0.0021 -0.1162 0.4833 0.0208 0.0169 -1.3609 -0.1213
13 C :fyzz -0.0079 -0.1238 0.4758 -0.1345 0.2176 -1.3019 -0.6897
14 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
15 C :g500 0.0001 -0.0012 0.0121 0.0017 0.1744 0.0208 -0.0696
16 C :g500 -0.0015 -0.0025 0.0099 -0.0150 0.2008 0.0310 -0.1417
17 O :py -0.8016 0.4515 0.1187 -0.6221 -0.3040 -0.0869 0.2016
18 O :py 0.0116 0.1269 0.0482 1.0727 0.5685 0.2114 0.3935
19 O :py -0.0166 -0.4628 -0.1930 -3.9972 -2.3562 -0.8276 -0.9070
20 O :py 0.0208 0.5076 0.2395 2.9236 -1.2842 -0.3282 2.3229
21 O :dyz 0.0046 0.0013 0.0026 -0.0076 0.0023 0.0103 -0.0688
22 O :dyz 0.0131 0.0095 0.0193 0.0515 -0.0387 -0.0143 0.1575
23 O :dyz 0.0258 -0.0275 0.0022 -0.3805 0.3897 0.1810 -2.3381
24 O :fxxy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
25 O :fyyy -0.0002 0.0025 0.0016 0.0193 0.0070 0.0024 0.0137
26 O :fyzz -0.0015 0.0014 0.0009 0.0138 0.0081 -0.0010 0.0023
27 O :fxxy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
28 O :fyyy 0.0027 0.0550 0.0255 0.4531 0.2319 0.0818 0.1885
29 O :fyzz -0.0020 0.0606 0.0285 0.5203 0.1610 0.0428 0.4363
30 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
31 O :g500 0.0003 0.0000 0.0000 -0.0021 0.0022 0.0016 -0.0100
32 O :g500 0.0010 -0.0004 -0.0009 -0.0073 0.0067 0.0066 -0.0326
Orbital 8 9 10 11
1 C :py -0.0000 0.1288 -0.0608 1.0006
2 C :py 0.0000 0.0292 0.1137 -2.5960
3 C :py 0.0000 0.1380 -0.2083 11.7968
4 C :py -0.0000 0.1028 0.5228 -1.2616
5 C :dyz 0.0000 -0.7375 0.4906 0.1374
6 C :dyz 0.0000 4.5746 -2.8645 -0.8298
7 C :dyz 0.0000 -1.0252 0.9159 0.1473
8 C :fxxy 0.0700 -0.0091 0.0098 -0.0943
9 C :fyyy -0.0233 -0.0091 0.0098 -0.0943
10 C :fyzz 0.0000 0.0049 -0.0312 -0.1115
11 C :fxxy -0.6407 -0.0550 -0.1378 -1.7171
12 C :fyyy 0.2136 -0.0550 -0.1378 -1.7171
13 C :fyzz 0.0000 -0.1391 0.7327 -1.7152
14 C :g500 -0.0045 -0.3775 0.2412 0.0643
15 C :g500 0.0015 -0.3775 0.2412 0.0643
16 C :g500 0.0000 -0.3992 0.2850 0.0539
17 O :py -0.0000 -0.6092 -0.2552 0.1032
18 O :py 0.0000 -3.0711 -2.0646 0.5719
19 O :py -0.0000 11.2274 6.9189 -1.8289
20 O :py -0.0000 -0.8427 -1.1798 0.1083
21 O :dyz 0.0000 0.0090 -0.0249 0.0002
22 O :dyz -0.0000 -0.0952 0.1164 0.0340
23 O :dyz 0.0000 0.2907 -0.1954 -0.2102
24 O :fxxy 0.0025 -0.0488 -0.0329 0.0085
25 O :fyyy -0.0008 -0.0488 -0.0329 0.0085
26 O :fyzz 0.0000 -0.0374 -0.0283 0.0017
27 O :fxxy -0.0285 -1.2882 -0.8450 0.2213
28 O :fyyy 0.0095 -1.2882 -0.8450 0.2213
29 O :fyzz 0.0000 -1.3032 -1.0146 0.2933
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4069 -0.1581 1.1594 -0.0336 2.5687 -0.7916 -0.1943
2 C :dxy 2.1074 0.9271 -6.9677 0.2069 -11.6201 3.9915 1.1362
3 C :dxy -1.2981 -0.6567 1.1444 0.3323 1.0174 -0.3835 0.2201
4 C :fxyz 0.0013 -0.0145 -0.0099 -0.1131 -0.0012 -0.1091 0.0208
5 C :fxyz -0.0245 0.1059 0.0391 1.3263 0.0638 0.4874 0.5941
6 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938
7 C :g500 -0.1958 -0.0788 0.5966 -0.0178 1.2369 -0.3590 -0.0938
8 C :g500 -0.1981 -0.0950 0.6011 0.0208 1.2368 -0.4799 -0.0097
9 O :dxy -0.0080 0.0761 0.0151 -0.0114 0.0099 -0.0006 0.0242
10 O :dxy 0.0030 -0.2252 -0.0859 0.0435 -0.1612 -0.6034 0.7177
11 O :dxy -0.0372 1.0928 0.1760 -0.9591 0.0609 0.1181 -1.1417
12 O :fxyz 0.0011 -0.0006 0.0011 -0.0126 -0.0153 -0.0584 -0.0727
13 O :fxyz -0.0004 -0.0126 0.0404 0.0856 0.1783 0.8394 0.9723
14 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359
15 O :g500 -0.0022 0.0126 0.0048 0.0051 0.0020 -0.0173 0.0359
16 O :g500 -0.0013 0.0174 0.0005 -0.0130 0.0025 -0.0062 0.0284
Orbital 8 9 10
1 C :dxy 0.0000 -0.3374 0.2549
2 C :dxy -0.0000 1.8980 -1.5685
3 C :dxy 0.0000 0.0733 0.1039
4 C :fxyz 0.0000 -0.5146 -1.0275
5 C :fxyz -0.0000 0.9537 0.2007
6 C :g500 -0.2883 -0.2871 0.2013
7 C :g500 0.2883 -0.2871 0.2013
8 C :g500 0.0000 0.6222 -0.1752
9 O :dxy 0.0000 -0.0610 0.0902
10 O :dxy -0.0000 0.0346 -0.0727
11 O :dxy 0.0000 -0.6720 0.0547
12 O :fxyz -0.0000 -0.0359 0.0625
13 O :fxyz -0.0000 0.8198 -0.5196
14 O :g500 -0.0068 -0.0310 0.0549
15 O :g500 0.0068 -0.0310 0.0549
16 O :g500 0.0000 -0.0816 -0.0478
Total CPU time used in SIRIUS : 2.61 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 15:21:48 2020
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6642
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3522
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -113.1710239130560325
Iter. 1: Coupled cluster CC2 energy : -113.1705630027952196
Iter. 2: Coupled cluster CC2 energy : -113.1767485464247898
Iter. 3: Coupled cluster CC2 energy : -113.1786675136667952
Iter. 4: Coupled cluster CC2 energy : -113.1785049371536900
Iter. 5: Coupled cluster CC2 energy : -113.1784775912770442
Iter. 6: Coupled cluster CC2 energy : -113.1784843654933326
Iter. 7: Coupled cluster CC2 energy : -113.1784846879891830
Iter. 8: Coupled cluster CC2 energy : -113.1784844259685627
Iter. 9: Coupled cluster CC2 energy : -113.1784844140927362
Iter. 10: Coupled cluster CC2 energy : -113.1784844075678933
CC2 energy converged to within 0.10D-07 is -113.178484407568
Final 2-norm of the CC vector function: 4.37423615D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7905478561
Total MP2 energy: -113.1710239131
Total CC2 energy: -113.1784844076
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4065684691 11.0632908200
2 0.4690209961 12.7627105267
3 0.5040801005 13.7167172886
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.771915938482067
@@ 1 2 -112.709463411492635
@@ 1 3 -112.674404307020978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3888 %
Double Excitation Contribution : 3.6112 %
||T1||/||T2|| : 5.1664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.640239 |
| 2 2 | 2 1 | 167 | | 0.249076 |
| 3 3 | 1 1 | 197 | | -0.640240 |
| 3 3 | 2 1 | 198 | | -0.249069 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.057940 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.042598 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.057941 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.042597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3797 %
Double Excitation Contribution : 4.6203 %
||T1||/||T2|| : 4.5435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.897150 |
| 2 2 | 1 1 | 166 | | 0.234021 |
| 3 3 | 1 1 | 197 | | 0.234021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.060212 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.044643 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.048505 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.058731 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.044644 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.048505 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.058730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195325
Printed all double excitations greater than 0.042990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1372 %
Double Excitation Contribution : 3.8628 %
||T1||/||T2|| : 4.9888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.908365 |
| 2 2 | 1 1 | 166 | | 0.199844 |
| 3 3 | 1 1 | 197 | | 0.199846 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.043853 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.061789 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.041985 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.044806 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.041985 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.044805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.196099
Printed all double excitations greater than 0.039308
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3371107696 9.1732506739
2 0.3680104843 10.0140746829
3 0.4444707360 12.0946639684
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.841373637929635
@@ 1 2 -112.810473923220613
@@ 1 3 -112.734013671532040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.4295 % / 0.4766 %
||T1||/||T2|| : 10.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.632598 |
| 2 2 | 2 1 | 167 | | 0.263845 |
| 3 3 | 1 1 | 197 | | 0.632575 |
| 3 3 | 2 1 | 198 | | 0.263833 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.037895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.2271 % / 0.8022 %
||T1||/||T2|| : 9.8061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.639826 |
| 2 2 | 2 1 | 167 | | 0.258484 |
| 3 3 | 1 1 | 197 | | -0.639825 |
| 3 3 | 2 1 | 198 | | -0.258477 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.044919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.3489 % / 0.7915 %
||T1||/||T2|| : 9.3106
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.929376 |
| 1 1 | 2 3 | 112 | | 0.283170 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.021429 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.025652 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.021429 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.025652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3267494067 8.8913036456
2 0.5182168581 14.1013980303
3 0.5374796608 14.6255655554
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.851735000887516
@@ 2 2 -112.660267549450552
@@ 2 3 -112.641004746754064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0707 %
Double Excitation Contribution : 3.9293 %
||T1||/||T2|| : 4.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.905350 |
| 2 1 | 2 3 | 64 | | 0.289600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.049785 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.042091 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.046986 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.060952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2309 %
Double Excitation Contribution : 6.7691 %
||T1||/||T2|| : 3.7112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.788516 |
| 2 1 | 2 2 | 33 | | 0.277170 |
| 2 1 | 1 3 | 63 | | 0.287647 |
| 2 1 | 2 3 | 64 | | -0.358974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.064194 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064967 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.084146 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.074044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193112
Printed all double excitations greater than 0.052035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8847 %
Double Excitation Contribution : 4.1153 %
||T1||/||T2|| : 4.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.407293 |
| 2 1 | 2 3 | 64 | | 0.842516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.050348 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047931 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.044628 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.045525 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.058936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040572
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2434096945 6.6235147183
2 0.4641130946 12.6291597340
3 0.5209325548 14.1752958964
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.935074713038944
@@ 2 2 -112.714371312970727
@@ 2 3 -112.657551852759255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2827 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5254 %
||T1||/||T2|| : 11.7651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.903094 |
| 2 1 | 2 3 | 64 | | 0.387451 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.019270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0969 %
Double Excitation Contribution (+/-): 0.5555 % / 1.3476 %
||T1||/||T2|| : 7.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.899460 |
| 2 1 | 2 2 | 33 | | -0.365608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.035658 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.042313 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.037768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.3342 % / 0.8740 %
||T1||/||T2|| : 9.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.221024 |
| 2 1 | 1 3 | 63 | | -0.376001 |
| 2 1 | 2 3 | 64 | | 0.876356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 46 2 1 | 50 46 | (-) 7430 | -0.022191 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.024966 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3267494067 8.8913036456
2 0.5182168581 14.1013980303
3 0.5374796608 14.6255655554
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.851735000887544
@@ 3 2 -112.660267549450623
@@ 3 3 -112.641004746754291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0707 %
Double Excitation Contribution : 3.9293 %
||T1||/||T2|| : 4.9447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.905350 |
| 3 1 | 2 3 | 64 | | 0.289600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.060952 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.042091 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.046986 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.049785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.196031
Printed all double excitations greater than 0.039645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2309 %
Double Excitation Contribution : 6.7691 %
||T1||/||T2|| : 3.7112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.788516 |
| 3 1 | 2 2 | 33 | | 0.277170 |
| 3 1 | 1 3 | 63 | | 0.287647 |
| 3 1 | 2 3 | 64 | | -0.358974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.074044 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.084146 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.064194 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.064967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.193112
Printed all double excitations greater than 0.052035
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8847 %
Double Excitation Contribution : 4.1153 %
||T1||/||T2|| : 4.8270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.407293 |
| 3 1 | 2 3 | 64 | | 0.842516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.058936 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.047931 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.044628 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.050348 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.045525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195841
Printed all double excitations greater than 0.040572
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2434096945 6.6235147183
2 0.4641130946 12.6291597340
3 0.5209325548 14.1752958964
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.935074713038958
@@ 3 2 -112.714371312970741
@@ 3 3 -112.657551852759511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2827 %
Double Excitation Contribution (+/-): 0.1919 % / 0.5254 %
||T1||/||T2|| : 11.7651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.903094 |
| 3 1 | 2 3 | 64 | | 0.387451 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.019270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0969 %
Double Excitation Contribution (+/-): 0.5555 % / 1.3476 %
||T1||/||T2|| : 7.1795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.899460 |
| 3 1 | 2 2 | 33 | | -0.365608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.037768 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.042313 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.035658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198088
Printed all double excitations greater than 0.027591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7919 %
Double Excitation Contribution (+/-): 0.3342 % / 0.8740 %
||T1||/||T2|| : 9.0429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.221024 |
| 3 1 | 1 3 | 63 | | -0.376001 |
| 3 1 | 2 3 | 64 | | 0.876356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 46 3 1 | 81 46 | (-) 7461 | -0.022191 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.024966 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198788
Printed all double excitations greater than 0.021983
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3952057333 10.7540950506
2 0.4065685031 11.0632917455
3 0.6437790317 17.5181185768
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.783278674275351
@@ 4 2 -112.771915904468372
@@ 4 3 -112.534705375909297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2121 %
Double Excitation Contribution : 3.7879 %
||T1||/||T2|| : 5.0399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.636631 |
| 2 3 | 2 1 | 81 | | -0.251282 |
| 3 2 | 1 1 | 49 | | 0.636645 |
| 3 2 | 2 1 | 50 | | 0.251288 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.051455 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.051456 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.051455 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.051456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196176
Printed all double excitations greater than 0.038925
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5860 %
Double Excitation Contribution : 4.4140 %
||T1||/||T2|| : 4.6535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637571 |
| 2 3 | 2 1 | 81 | | 0.248037 |
| 3 2 | 1 1 | 49 | | 0.637563 |
| 3 2 | 2 1 | 50 | | 0.248034 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060617 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.054779 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.054777 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.060619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042019
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6013 %
Double Excitation Contribution : 5.3987 %
||T1||/||T2|| : 4.1861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.246536 |
| 2 3 | 2 1 | 81 | | 0.634805 |
| 3 2 | 1 1 | 49 | | -0.246551 |
| 3 2 | 2 1 | 50 | | 0.634845 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.069584 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.064468 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.064465 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.069580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.194526
Printed all double excitations greater than 0.046470
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3680103812 10.0140718761
2 0.3943742494 10.7314692222
3 0.6415183307 17.4566017752
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.810474026368041
@@ 4 2 -112.784110158195375
@@ 4 3 -112.536966076839519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.2271 % / 0.8022 %
||T1||/||T2|| : 9.8061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639825 |
| 2 3 | 2 1 | 81 | | 0.258483 |
| 3 2 | 1 1 | 49 | | 0.639824 |
| 3 2 | 2 1 | 50 | | 0.258483 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.023912 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.021011 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.021010 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.023913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7199 %
Double Excitation Contribution (+/-): 0.2607 % / 1.0195 %
||T1||/||T2|| : 8.7816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.645271 |
| 2 3 | 2 1 | 81 | | 0.253231 |
| 3 2 | 1 1 | 49 | | -0.645263 |
| 3 2 | 2 1 | 50 | | -0.253231 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.028995 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.023101 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.023102 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.022629
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2699 %
Double Excitation Contribution (+/-): 0.4629 % / 1.2672 %
||T1||/||T2|| : 7.5366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.254770 |
| 2 3 | 2 1 | 81 | | 0.644916 |
| 3 2 | 1 1 | 49 | | -0.254758 |
| 3 2 | 2 1 | 50 | | 0.644898 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.034111 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.031492 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.031496 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.034115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026307
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1784844075678933
Iter. 1: Coupled cluster CCSD energy : -113.1602915503465141
Iter. 2: Coupled cluster CCSD energy : -113.1687159054817613
Iter. 3: Coupled cluster CCSD energy : -113.1707869349869640
Iter. 4: Coupled cluster CCSD energy : -113.1708292752882130
Iter. 5: Coupled cluster CCSD energy : -113.1708603849912578
Iter. 6: Coupled cluster CCSD energy : -113.1708411822946658
Iter. 7: Coupled cluster CCSD energy : -113.1708363432021969
Iter. 8: Coupled cluster CCSD energy : -113.1708354542965793
Iter. 9: Coupled cluster CCSD energy : -113.1708349688843498
Iter. 10: Coupled cluster CCSD energy : -113.1708349464531693
Iter. 11: Coupled cluster CCSD energy : -113.1708348802104638
Iter. 12: Coupled cluster CCSD energy : -113.1708348772135793
CCSD energy converged to within 0.10D-07 is -113.170834877214
Final 2-norm of the CC vector function: 1.42052322D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.1784844076
Total CCSD energy: -113.1708348772
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3895705741 10.6007545696
2 0.4705946215 12.8055310537
3 0.5042699213 13.7218825748
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.781264303082438
@@ 1 2 -112.700240255679020
@@ 1 3 -112.666564955886130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1145 %
Double Excitation Contribution : 5.8855 %
||T1||/||T2|| : 3.9989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.628685 |
| 2 2 | 2 1 | 167 | | 0.254039 |
| 3 3 | 1 1 | 197 | | -0.628685 |
| 3 3 | 2 1 | 198 | | -0.254039 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.072600 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.062872 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.072600 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194025
Printed all double excitations greater than 0.048520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4651 %
Double Excitation Contribution : 6.5349 %
||T1||/||T2|| : 3.7819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.894684 |
| 2 2 | 1 1 | 166 | | 0.219359 |
| 3 3 | 1 1 | 197 | | 0.219359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063783 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.061381 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.071962 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.061381 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.071962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.193355
Printed all double excitations greater than 0.051127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2592 %
Double Excitation Contribution : 5.7408 %
||T1||/||T2|| : 4.0521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.912938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.056366 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.072530 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.058533 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.053322 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.053322 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.049527 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.049527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.194174
Printed all double excitations greater than 0.047920
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3237926376 8.8108458648
2 0.3563796365 9.6975832139
3 0.4460803777 12.1384645468
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.847042239659331
@@ 1 2 -112.814455240696105
@@ 1 3 -112.724754499490416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9791 %
Double Excitation Contribution (+/-): 0.4282 % / 0.5927 %
||T1||/||T2|| : 9.8466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.630817 |
| 2 2 | 2 1 | 167 | | 0.264005 |
| 3 3 | 1 1 | 197 | | 0.630817 |
| 3 3 | 2 1 | 198 | | 0.264005 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.037373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198977
Printed all double excitations greater than 0.020208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.1743 % / 1.0365 %
||T1||/||T2|| : 9.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.637297 |
| 2 2 | 2 1 | 167 | | 0.260503 |
| 3 3 | 1 1 | 197 | | -0.637297 |
| 3 3 | 2 1 | 198 | | -0.260503 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.049542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5345 %
Double Excitation Contribution (+/-): 0.2809 % / 1.1845 %
||T1||/||T2|| : 8.1998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.929937 |
| 1 1 | 2 3 | 112 | | 0.276190 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.028082 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.032842 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.028082 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.032842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024211
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3246499625 8.8341748629
2 0.5159682168 14.0402093879
3 0.5396903312 14.6857209579
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.846184914731367
@@ 2 2 -112.654866660398810
@@ 2 3 -112.631144545967942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6000 %
Double Excitation Contribution : 5.4000 %
||T1||/||T2|| : 4.1855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.900651 |
| 2 1 | 2 3 | 64 | | 0.291122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.054576 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.075128 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.065402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0276 %
Double Excitation Contribution : 10.9724 %
||T1||/||T2|| : 2.8485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.768060 |
| 2 1 | 2 2 | 33 | | 0.267034 |
| 2 1 | 1 3 | 63 | | 0.237835 |
| 2 1 | 2 3 | 64 | | -0.381332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.087183 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.165425 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.067888 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.079768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.188709
Printed all double excitations greater than 0.066249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4760 %
Double Excitation Contribution : 5.5240 %
||T1||/||T2|| : 4.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.407045 |
| 2 1 | 1 3 | 63 | | -0.195539 |
| 2 1 | 2 3 | 64 | | 0.822008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065985 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.060262 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.049049 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.052785 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | 0.049473 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.053904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.194397
Printed all double excitations greater than 0.047007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411635665 6.5623944649
2 0.4660737231 12.6825111497
3 0.5203352685 14.1590429093
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.929671310733752
@@ 2 2 -112.704761154104744
@@ 2 3 -112.650499608707349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0396 %
Double Excitation Contribution (+/-): 0.1644 % / 0.7960 %
||T1||/||T2|| : 10.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899700 |
| 2 1 | 2 3 | 64 | | 0.391288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020663 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.027468 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.021315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0430 %
Double Excitation Contribution (+/-): 0.3598 % / 1.5973 %
||T1||/||T2|| : 7.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.894811 |
| 2 1 | 2 2 | 33 | | -0.368775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.036914 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.037657 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.034947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3348 %
Double Excitation Contribution (+/-): 0.2554 % / 1.4098 %
||T1||/||T2|| : 7.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.379645 |
| 2 1 | 2 3 | 64 | | 0.880184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.025841 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.047764 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028532 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.025920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025808
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3246499625 8.8341748629
2 0.5159682168 14.0402093879
3 0.5396903312 14.6857209579
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.846184914731367
@@ 3 2 -112.654866660398781
@@ 3 3 -112.631144545967828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6000 %
Double Excitation Contribution : 5.4000 %
||T1||/||T2|| : 4.1855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.900651 |
| 3 1 | 2 3 | 64 | | 0.291122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.065402 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.054576 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.075128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.194525
Printed all double excitations greater than 0.046476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0276 %
Double Excitation Contribution : 10.9724 %
||T1||/||T2|| : 2.8485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.768060 |
| 3 1 | 2 2 | 33 | | 0.267034 |
| 3 1 | 1 3 | 63 | | 0.237835 |
| 3 1 | 2 3 | 64 | | -0.381332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.165425 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.067888 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.087183 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.079768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.188709
Printed all double excitations greater than 0.066249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4760 %
Double Excitation Contribution : 5.5240 %
||T1||/||T2|| : 4.1355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.407045 |
| 3 1 | 1 3 | 63 | | -0.195539 |
| 3 1 | 2 3 | 64 | | 0.822008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.053904 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.065985 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.049049 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.060262 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.052785 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | 0.049473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.194397
Printed all double excitations greater than 0.047007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411635665 6.5623944649
2 0.4660737231 12.6825111497
3 0.5203352685 14.1590429093
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.929671310733767
@@ 3 2 -112.704761154104759
@@ 3 3 -112.650499608707207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0396 %
Double Excitation Contribution (+/-): 0.1644 % / 0.7960 %
||T1||/||T2|| : 10.1551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899700 |
| 3 1 | 2 3 | 64 | | 0.391288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020663 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.027468 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.021315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0430 %
Double Excitation Contribution (+/-): 0.3598 % / 1.5973 %
||T1||/||T2|| : 7.0780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.894811 |
| 3 1 | 2 2 | 33 | | -0.368775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034947 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.036914 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.037657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.198033
Printed all double excitations greater than 0.027979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3348 %
Double Excitation Contribution (+/-): 0.2554 % / 1.4098 %
||T1||/||T2|| : 7.6847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.379645 |
| 3 1 | 2 3 | 64 | | 0.880184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.047764 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.025841 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028532 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.025920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025808
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3844135967 10.4604260762
2 0.3895703423 10.6007482615
3 0.6408351313 17.4380109739
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.786421280483268
@@ 4 2 -112.781264534898284
@@ 4 3 -112.529999745883686
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0047 %
Double Excitation Contribution : 4.9953 %
||T1||/||T2|| : 4.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.629976 |
| 2 3 | 2 1 | 81 | | -0.254392 |
| 3 2 | 1 1 | 49 | | 0.629976 |
| 3 2 | 2 1 | 50 | | 0.254392 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.060227 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.060227 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.060227 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.060227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.194941
Printed all double excitations greater than 0.044700
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6933 %
Double Excitation Contribution : 7.3067 %
||T1||/||T2|| : 3.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.623919 |
| 2 3 | 2 1 | 81 | | 0.252116 |
| 3 2 | 1 1 | 49 | | 0.623919 |
| 3 2 | 2 1 | 50 | | 0.252116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.079798 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076832 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.067276 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.067276 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054062
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5148 %
Double Excitation Contribution : 6.4852 %
||T1||/||T2|| : 3.7973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.254628 |
| 2 3 | 2 1 | 81 | | 0.626086 |
| 3 2 | 1 1 | 49 | | -0.254632 |
| 3 2 | 2 1 | 50 | | 0.626098 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.069734 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.055956 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.055954 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.069732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193406
Printed all double excitations greater than 0.050932
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3563815307 9.6976347574
2 0.3781336094 10.2895389291
3 0.6381806641 17.3657792458
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.814453346507321
@@ 4 2 -112.792701267775030
@@ 4 3 -112.532654213128751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7892 %
Double Excitation Contribution (+/-): 0.1743 % / 1.0365 %
||T1||/||T2|| : 9.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637279 |
| 2 3 | 2 1 | 81 | | 0.260553 |
| 3 2 | 1 1 | 49 | | 0.637279 |
| 3 2 | 2 1 | 50 | | 0.260553 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.028408 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.028408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022007
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1120 %
Double Excitation Contribution (+/-): 0.1929 % / 1.6950 %
||T1||/||T2|| : 7.2088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.640395 |
| 2 3 | 2 1 | 81 | | 0.257104 |
| 3 2 | 1 1 | 49 | | -0.640395 |
| 3 2 | 2 1 | 50 | | -0.257104 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.041048 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.036784 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.036784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0914 %
Double Excitation Contribution (+/-): 0.2987 % / 1.6099 %
||T1||/||T2|| : 7.1690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.257543 |
| 2 3 | 2 1 | 81 | | 0.642046 |
| 3 2 | 1 1 | 49 | | -0.257538 |
| 3 2 | 2 1 | 50 | | 0.642032 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.034850 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.029960 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.029961 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.034851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198082
Printed all double excitations greater than 0.027630
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1708348772135793
Iter. 1: Coupled cluster CC3 energy : -113.1912136087533725
Iter. 2: Coupled cluster CC3 energy : -113.1899293111849261
Iter. 3: Coupled cluster CC3 energy : -113.1904795948448452
Iter. 4: Coupled cluster CC3 energy : -113.1906738603522058
Iter. 5: Coupled cluster CC3 energy : -113.1906568233143844
Iter. 6: Coupled cluster CC3 energy : -113.1906615219989902
Iter. 7: Coupled cluster CC3 energy : -113.1906625686882393
Iter. 8: Coupled cluster CC3 energy : -113.1906625557119099
Iter. 9: Coupled cluster CC3 energy : -113.1906625257245480
Iter. 10: Coupled cluster CC3 energy : -113.1906625304914655
CC3 energy converged to within 0.10D-07 is -113.190662530491
Final 2-norm of the CC vector function: 4.96869050D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.1708348772
Total CC3 energy: -113.1906625305
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.504270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3884664860 10.5707108035
2 0.4614783653 12.5574651015
3 0.4965473673 13.5117411913
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.802196044482614
@@ 1 2 -112.729184165238578
@@ 1 3 -112.694115163146293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6810 %
Double Excitation Contribution : 7.3190 %
||T1||/||T2|| : 3.5585
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.624970 |
| 2 2 | 2 1 | 167 | | 0.248505 |
| 3 3 | 1 1 | 197 | | -0.624970 |
| 3 3 | 2 1 | 198 | | -0.248505 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.083275 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071951 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.083275 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192542
Printed all double excitations greater than 0.054107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6147 %
Double Excitation Contribution : 8.3853 %
||T1||/||T2|| : 3.3054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.899581 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075379 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.071770 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.085271 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071770 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.085271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.191431
Printed all double excitations greater than 0.057915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7225 %
Double Excitation Contribution : 7.2775 %
||T1||/||T2|| : 3.5695
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.916359 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064172 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.078980 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.060448 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063492 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063492 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.059933 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.059933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.192585
Printed all double excitations greater than 0.053954
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= 0.496547
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388487 10.571258
2 0.461522 12.558651
3 0.496579 13.512604
Converged root to diff. -0.000032 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.694083439528086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6847 %
Double Excitation Contribution : 7.3153 %
||T1||/||T2|| : 3.5595
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.624981 |
| 2 2 | 2 1 | 167 | | 0.248517 |
| 3 3 | 1 1 | 197 | | -0.624981 |
| 3 3 | 2 1 | 198 | | -0.248517 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.083247 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071927 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.083247 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6194 %
Double Excitation Contribution : 8.3806 %
||T1||/||T2|| : 3.3064
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.899583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075338 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.071754 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.085239 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071754 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.085239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.191436
Printed all double excitations greater than 0.057898
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7263 %
Double Excitation Contribution : 7.2737 %
||T1||/||T2|| : 3.5705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.916371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.064147 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.078960 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | -0.060444 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.063469 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.063469 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.059912 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.059912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.192589
Printed all double excitations greater than 0.053939
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= 0.461522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388573 10.573617
2 0.461709 12.563743
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= 0.461709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388573 10.573610
2 0.461708 12.563723
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.728954200557865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7098 %
Double Excitation Contribution : 7.2902 %
||T1||/||T2|| : 3.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.625055 |
| 2 2 | 2 1 | 167 | | 0.248600 |
| 3 3 | 1 1 | 197 | | -0.625055 |
| 3 3 | 2 1 | 198 | | -0.248600 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.083039 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071750 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.083039 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192572
Printed all double excitations greater than 0.054001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6503 %
Double Excitation Contribution : 8.3497 %
||T1||/||T2|| : 3.3131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.899422 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075129 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.071575 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.085024 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071575 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.085024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.191468
Printed all double excitations greater than 0.057792
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388753 10.578500
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388753 10.578494
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.801910021684421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7582 %
Double Excitation Contribution : 7.2418 %
||T1||/||T2|| : 3.5789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.625204 |
| 2 2 | 2 1 | 167 | | 0.248747 |
| 3 3 | 1 1 | 197 | | -0.625204 |
| 3 3 | 2 1 | 198 | | -0.248747 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.082648 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.071434 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.082648 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.071434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053821
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.446080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3272314850 8.9044216632
2 0.3582203254 9.7476709056
3 0.4372221203 11.8974190995
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.863431045519576
@@ 1 2 -112.832442205116180
@@ 1 3 -112.753440410231448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7216 %
Double Excitation Contribution (+/-): 0.5869 % / 0.6915 %
||T1||/||T2|| : 8.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.631410 |
| 2 2 | 2 1 | 167 | | 0.260229 |
| 3 3 | 1 1 | 197 | | 0.631410 |
| 3 3 | 2 1 | 198 | | 0.260229 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4659 %
Double Excitation Contribution (+/-): 0.2029 % / 1.3311 %
||T1||/||T2|| : 8.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.637471 |
| 2 2 | 2 1 | 167 | | 0.256580 |
| 3 3 | 1 1 | 197 | | -0.637471 |
| 3 3 | 2 1 | 198 | | -0.256580 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.060339 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.025927 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.025927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1139 %
Double Excitation Contribution (+/-): 0.3557 % / 1.5304 %
||T1||/||T2|| : 7.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.933824 |
| 1 1 | 2 3 | 112 | | 0.258180 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.032505 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038562 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.032505 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038562 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.029279 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.029279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027467
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= 0.437222
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327218 8.904042
2 0.358230 9.747945
3 0.437250 11.898180
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.753412437855047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7216 %
Double Excitation Contribution (+/-): 0.5869 % / 0.6915 %
||T1||/||T2|| : 8.7876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.631410 |
| 2 2 | 2 1 | 167 | | 0.260228 |
| 3 3 | 1 1 | 197 | | 0.631410 |
| 3 3 | 2 1 | 198 | | 0.260228 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198717
Printed all double excitations greater than 0.022613
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4671 %
Double Excitation Contribution (+/-): 0.2028 % / 1.3301 %
||T1||/||T2|| : 8.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.637475 |
| 2 2 | 2 1 | 167 | | 0.256589 |
| 3 3 | 1 1 | 197 | | -0.637475 |
| 3 3 | 2 1 | 198 | | -0.256589 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.060296 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.025911 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.025911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198461
Printed all double excitations greater than 0.024762
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1139 %
Double Excitation Contribution (+/-): 0.3557 % / 1.5304 %
||T1||/||T2|| : 7.2124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.933824 |
| 1 1 | 2 3 | 112 | | 0.258181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.032505 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | 0.038562 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.032505 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | 0.038562 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.029279 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.029279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198105
Printed all double excitations greater than 0.027467
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= 0.358230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327243 8.904733
2 0.358299 9.749816
Converged root to diff. -0.000069 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.832363380861992
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7319 %
Double Excitation Contribution (+/-): 0.5791 % / 0.6891 %
||T1||/||T2|| : 8.8236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.631416 |
| 2 2 | 2 1 | 167 | | 0.260342 |
| 3 3 | 1 1 | 197 | | 0.631416 |
| 3 3 | 2 1 | 198 | | 0.260342 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022522
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4789 %
Double Excitation Contribution (+/-): 0.2021 % / 1.3190 %
||T1||/||T2|| : 8.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.637495 |
| 2 2 | 2 1 | 167 | | 0.256690 |
| 3 3 | 1 1 | 197 | | -0.637495 |
| 3 3 | 2 1 | 198 | | -0.256690 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.059840 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | -0.025710 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | -0.025710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024666
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.327243
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.327254 8.905035
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.863408506184456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.9050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7348 %
Double Excitation Contribution (+/-): 0.5771 % / 0.6881 %
||T1||/||T2|| : 8.8340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.631424 |
| 2 2 | 2 1 | 167 | | 0.260366 |
| 3 3 | 1 1 | 197 | | 0.631424 |
| 3 3 | 2 1 | 198 | | 0.260366 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.045934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022496
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3202304347 8.7139133942
2 0.5048257458 13.7370073289
3 0.5324544562 14.4888227826
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.870432095797611
@@ 2 2 -112.685836784659386
@@ 2 3 -112.658208074267932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0681 %
Double Excitation Contribution : 6.9319 %
||T1||/||T2|| : 3.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899038 |
| 2 1 | 2 3 | 64 | | 0.277144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054160 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059522 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053739 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091280 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.052657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0078 %
Double Excitation Contribution : 17.9922 %
||T1||/||T2|| : 2.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.732591 |
| 2 1 | 2 2 | 33 | | 0.259363 |
| 2 1 | 1 3 | 63 | | 0.204938 |
| 2 1 | 2 3 | 64 | | -0.384573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.118608 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.223745 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.091134 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.089000 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.115273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.181116
Printed all double excitations greater than 0.084834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9919 %
Double Excitation Contribution : 8.0081 %
||T1||/||T2|| : 3.3893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.393884 |
| 2 1 | 1 3 | 63 | | -0.198094 |
| 2 1 | 2 3 | 64 | | 0.820658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080062 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.057720 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.075184 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.064038 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.059655 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.057410 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.071819 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | 50411 | 0.057024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191825
Printed all double excitations greater than 0.056597
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= 0.532454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320262 8.714761
2 0.504865 13.738087
3 0.532487 14.489722
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.658175040355246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0713 %
Double Excitation Contribution : 6.9287 %
||T1||/||T2|| : 3.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899031 |
| 2 1 | 2 3 | 64 | | 0.277180 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054134 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059510 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053729 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091260 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0275 %
Double Excitation Contribution : 17.9725 %
||T1||/||T2|| : 2.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.732716 |
| 2 1 | 2 2 | 33 | | 0.259404 |
| 2 1 | 1 3 | 63 | | 0.205072 |
| 2 1 | 2 3 | 64 | | -0.384491 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.118536 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.223624 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.091086 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.088873 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.115229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.181138
Printed all double excitations greater than 0.084788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9992 %
Double Excitation Contribution : 8.0008 %
||T1||/||T2|| : 3.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.393872 |
| 2 1 | 1 3 | 63 | | -0.198079 |
| 2 1 | 2 3 | 64 | | 0.820718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080042 |
| 2 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.057696 |
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | 0.075161 |
| 2 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.064018 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.059579 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.057383 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.071732 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | 50411 | 0.057004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191832
Printed all double excitations greater than 0.056571
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= 0.504865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320376 8.717886
2 0.505015 13.742160
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= 0.505015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320376 8.717871
2 0.505014 13.742143
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.685648062173343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0866 %
Double Excitation Contribution : 6.9134 %
||T1||/||T2|| : 3.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899035 |
| 2 1 | 2 3 | 64 | | 0.277296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.054007 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059464 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053661 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.091124 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.077198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192963
Printed all double excitations greater than 0.052587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1182 %
Double Excitation Contribution : 17.8818 %
||T1||/||T2|| : 2.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.733214 |
| 2 1 | 2 2 | 33 | | 0.259550 |
| 2 1 | 1 3 | 63 | | 0.205651 |
| 2 1 | 2 3 | 64 | | -0.384300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.118138 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.223015 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | 14241 | 0.090863 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.088406 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.114922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.181238
Printed all double excitations greater than 0.084574
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321090 8.737305
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321088 8.737243
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.869574753615709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1821 %
Double Excitation Contribution : 6.8179 %
||T1||/||T2|| : 3.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.899035 |
| 2 1 | 2 3 | 64 | | 0.278187 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.053228 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059196 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.053274 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.090332 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.076363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.193062
Printed all double excitations greater than 0.052222
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.520335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381283731 6.4798026518
2 0.4631442565 12.6027963079
3 0.5121247623 13.9356236690
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.952534157389707
@@ 2 2 -112.727518274004694
@@ 2 3 -112.678537768240957
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7632 %
Double Excitation Contribution (+/-): 0.2097 % / 1.0271 %
||T1||/||T2|| : 8.9363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.902327 |
| 2 1 | 2 3 | 64 | | 0.383203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024086 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034669 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7369 %
Double Excitation Contribution (+/-): 0.6019 % / 2.6613 %
||T1||/||T2|| : 5.4448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.888545 |
| 2 1 | 2 2 | 33 | | -0.366200 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037386 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.052186 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.057060 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.047846 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.039804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7554 %
Double Excitation Contribution (+/-): 0.3219 % / 1.9227 %
||T1||/||T2|| : 6.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.375103 |
| 2 1 | 2 3 | 64 | | 0.887907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031157 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.061488 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033453 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.031676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029964
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= 0.512125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238154 6.480502
2 0.463157 12.603142
3 0.512163 13.936667
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.678499420765490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.2097 % / 1.0270 %
||T1||/||T2|| : 8.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.902319 |
| 2 1 | 2 3 | 64 | | 0.383224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024085 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034671 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7412 %
Double Excitation Contribution (+/-): 0.6009 % / 2.6579 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.888569 |
| 2 1 | 2 2 | 33 | | -0.366218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037335 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.052124 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.057024 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.047795 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7566 %
Double Excitation Contribution (+/-): 0.3217 % / 1.9217 %
||T1||/||T2|| : 6.6011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.375127 |
| 2 1 | 2 3 | 64 | | 0.887900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.031147 |
| 1 1 2 1 | 44 32 1 2 | 137 87 | (-) 14241 | 0.061470 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033439 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.031666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029956
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= 0.463157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238356 6.485992
2 0.463233 12.605213
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.727429445966422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2090 % / 1.0229 %
||T1||/||T2|| : 8.9539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.902283 |
| 2 1 | 2 3 | 64 | | 0.383356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024014 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034556 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7794 %
Double Excitation Contribution (+/-): 0.5930 % / 2.6275 %
||T1||/||T2|| : 5.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | -0.888786 |
| 2 1 | 2 2 | 33 | | -0.366262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036930 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.051657 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.056525 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.047387 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.039485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035892
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239160 6.507887
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239159 6.507836
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.951503953429324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7858 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0078 %
||T1||/||T2|| : 9.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.902082 |
| 2 1 | 2 3 | 64 | | 0.384003 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023772 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.034169 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.027149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022038
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.539690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3202304347 8.7139133942
2 0.5048257458 13.7370073289
3 0.5324544562 14.4888227826
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.870432095797611
@@ 3 2 -112.685836784659372
@@ 3 3 -112.658208074267847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0681 %
Double Excitation Contribution : 6.9319 %
||T1||/||T2|| : 3.6642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899038 |
| 3 1 | 2 3 | 64 | | 0.277144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077358 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059522 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091280 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.054160 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.052657
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0078 %
Double Excitation Contribution : 17.9922 %
||T1||/||T2|| : 2.1349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.732591 |
| 3 1 | 2 2 | 33 | | 0.259363 |
| 3 1 | 1 3 | 63 | | 0.204938 |
| 3 1 | 2 3 | 64 | | -0.384573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.089000 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.223745 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.091134 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.118608 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.115273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.181116
Printed all double excitations greater than 0.084834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9919 %
Double Excitation Contribution : 8.0081 %
||T1||/||T2|| : 3.3893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.393884 |
| 3 1 | 1 3 | 63 | | -0.198094 |
| 3 1 | 2 3 | 64 | | 0.820658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071819 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080062 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.059655 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.064038 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.057720 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.075184 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.057410 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | 45327 | 0.057024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191825
Printed all double excitations greater than 0.056597
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= 0.532454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320262 8.714761
2 0.504865 13.738087
3 0.532487 14.489722
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.658175040355175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0713 %
Double Excitation Contribution : 6.9287 %
||T1||/||T2|| : 3.6651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899031 |
| 3 1 | 2 3 | 64 | | 0.277180 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077329 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059510 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091260 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.054134 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192947
Printed all double excitations greater than 0.052645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0275 %
Double Excitation Contribution : 17.9725 %
||T1||/||T2|| : 2.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.732716 |
| 3 1 | 2 2 | 33 | | 0.259404 |
| 3 1 | 1 3 | 63 | | 0.205072 |
| 3 1 | 2 3 | 64 | | -0.384491 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.088873 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.223624 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.091086 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.118536 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.115229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9421
Printed all single excitations greater than 0.181138
Printed all double excitations greater than 0.084788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9992 %
Double Excitation Contribution : 8.0008 %
||T1||/||T2|| : 3.3910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.393872 |
| 3 1 | 1 3 | 63 | | -0.198079 |
| 3 1 | 2 3 | 64 | | 0.820718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.071732 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.080042 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.059579 |
| 3 1 1 1 | 4 34 2 2 | 35 89 | 14467 | 0.064018 |
| 3 1 1 1 | 4 34 3 2 | 66 89 | 14498 | 0.057696 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | 0.075161 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.057383 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | 45327 | 0.057004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191832
Printed all double excitations greater than 0.056571
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= 0.504865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320376 8.717886
2 0.505015 13.742160
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= 0.505015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.320376 8.717871
2 0.505014 13.742143
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.685648062173343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0866 %
Double Excitation Contribution : 6.9134 %
||T1||/||T2|| : 3.6694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899035 |
| 3 1 | 2 3 | 64 | | 0.277296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077198 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059464 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.091124 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.054007 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192963
Printed all double excitations greater than 0.052587
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1182 %
Double Excitation Contribution : 17.8818 %
||T1||/||T2|| : 2.1430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.733214 |
| 3 1 | 2 2 | 33 | | 0.259550 |
| 3 1 | 1 3 | 63 | | 0.205651 |
| 3 1 | 2 3 | 64 | | -0.384300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.088406 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.223015 |
| 3 1 1 1 | 4 33 1 2 | 4 88 | 14272 | 0.090863 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.118138 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.114922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.181238
Printed all double excitations greater than 0.084574
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.320376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321090 8.737305
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321088 8.737243
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.869574753615709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1821 %
Double Excitation Contribution : 6.8179 %
||T1||/||T2|| : 3.6969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.899035 |
| 3 1 | 2 3 | 64 | | 0.278187 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076363 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | 0.059196 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.090332 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.053228 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.053274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.193062
Printed all double excitations greater than 0.052222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.520335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2381283731 6.4798026518
2 0.4631442565 12.6027963079
3 0.5121247623 13.9356236690
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.952534157389721
@@ 3 2 -112.727518274004694
@@ 3 3 -112.678537768240886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7632 %
Double Excitation Contribution (+/-): 0.2097 % / 1.0271 %
||T1||/||T2|| : 8.9363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.902327 |
| 3 1 | 2 3 | 64 | | 0.383203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024086 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034669 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7369 %
Double Excitation Contribution (+/-): 0.6019 % / 2.6613 %
||T1||/||T2|| : 5.4448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.888545 |
| 3 1 | 2 2 | 33 | | -0.366200 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047846 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.052186 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.057060 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.039804 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7554 %
Double Excitation Contribution (+/-): 0.3219 % / 1.9227 %
||T1||/||T2|| : 6.5994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.375103 |
| 3 1 | 2 3 | 64 | | 0.887907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.061488 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031157 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033453 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.031676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197743
Printed all double excitations greater than 0.029964
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= 0.512125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238154 6.480502
2 0.463157 12.603142
3 0.512163 13.936667
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.678499420765419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.2097 % / 1.0270 %
||T1||/||T2|| : 8.9365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.902319 |
| 3 1 | 2 3 | 64 | | 0.383224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024085 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034671 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7412 %
Double Excitation Contribution (+/-): 0.6009 % / 2.6579 %
||T1||/||T2|| : 5.4485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.888569 |
| 3 1 | 2 2 | 33 | | -0.366218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047795 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.052124 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.057024 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.039791 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036104
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7566 %
Double Excitation Contribution (+/-): 0.3217 % / 1.9217 %
||T1||/||T2|| : 6.6011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.375127 |
| 3 1 | 2 3 | 64 | | 0.887900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.061470 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.031147 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033439 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.031666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029956
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= 0.463157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238356 6.485992
2 0.463233 12.605213
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.727429445966422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7681 %
Double Excitation Contribution (+/-): 0.2090 % / 1.0229 %
||T1||/||T2|| : 8.9539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.902283 |
| 3 1 | 2 3 | 64 | | 0.383356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.024014 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034556 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.198764
Printed all double excitations greater than 0.022199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7794 %
Double Excitation Contribution (+/-): 0.5930 % / 2.6275 %
||T1||/||T2|| : 5.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | -0.888786 |
| 3 1 | 2 2 | 33 | | -0.366262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047387 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.051657 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.056525 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.039485 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196753
Printed all double excitations greater than 0.035892
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239160 6.507887
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239159 6.507836
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.951503953429338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7858 %
Double Excitation Contribution (+/-): 0.2064 % / 1.0078 %
||T1||/||T2|| : 9.0198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.902082 |
| 3 1 | 2 3 | 64 | | 0.384003 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023772 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.034169 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.027149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022038
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.640835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3836173641 10.4387594846
2 0.3881032984 10.5608279653
3 0.6386160442 17.3776265421
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.807045166373413
@@ 4 2 -112.802559232113268
@@ 4 3 -112.552046486262995
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4884 %
Double Excitation Contribution : 6.5116 %
||T1||/||T2|| : 3.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.625816 |
| 2 3 | 2 1 | 81 | | -0.249450 |
| 3 2 | 1 1 | 49 | | 0.625816 |
| 3 2 | 2 1 | 50 | | 0.249450 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.073635 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.073635 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.073635 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.073635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193379
Printed all double excitations greater than 0.051036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6409 %
Double Excitation Contribution : 9.3591 %
||T1||/||T2|| : 3.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.618086 |
| 2 3 | 2 1 | 81 | | 0.245580 |
| 3 2 | 1 1 | 49 | | 0.618086 |
| 3 2 | 2 1 | 50 | | 0.245580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101037 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088856 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.077609 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.077609 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190411
Printed all double excitations greater than 0.061185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5629 %
Double Excitation Contribution : 12.4371 %
||T1||/||T2|| : 2.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.262541 |
| 2 3 | 2 1 | 81 | | 0.595277 |
| 3 2 | 1 1 | 49 | | -0.262545 |
| 3 2 | 2 1 | 50 | | 0.595286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.118449 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.095030 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.095031 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.071224 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.084512 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.084510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.187150
Printed all double excitations greater than 0.070533
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= 0.638616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.383621 10.438869
2 0.388109 10.560985
3 0.638619 17.377699
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.552043825750260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4884 %
Double Excitation Contribution : 6.5116 %
||T1||/||T2|| : 3.7891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.625816 |
| 2 3 | 2 1 | 81 | | -0.249450 |
| 3 2 | 1 1 | 49 | | 0.625816 |
| 3 2 | 2 1 | 50 | | 0.249450 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.073635 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.073635 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.073635 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.073635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.193379
Printed all double excitations greater than 0.051036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6409 %
Double Excitation Contribution : 9.3591 %
||T1||/||T2|| : 3.1120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.618087 |
| 2 3 | 2 1 | 81 | | 0.245578 |
| 3 2 | 1 1 | 49 | | 0.618087 |
| 3 2 | 2 1 | 50 | | 0.245578 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.101037 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.088856 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.077609 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.077609 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.088856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190411
Printed all double excitations greater than 0.061185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5628 %
Double Excitation Contribution : 12.4372 %
||T1||/||T2|| : 2.6534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.262532 |
| 2 3 | 2 1 | 81 | | 0.595281 |
| 3 2 | 1 1 | 49 | | -0.262536 |
| 3 2 | 2 1 | 50 | | 0.595290 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.118451 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.095031 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.095032 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | 0.071224 |
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.084512 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.084511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.187150
Printed all double excitations greater than 0.070533
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= 0.388109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384084 10.451456
2 0.388753 10.578513
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= 0.388753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384083 10.451428
2 0.388752 10.578475
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.801910731152319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6637 %
Double Excitation Contribution : 6.3363 %
||T1||/||T2|| : 3.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.626372 |
| 2 3 | 2 1 | 81 | | -0.249907 |
| 3 2 | 1 1 | 49 | | 0.626372 |
| 3 2 | 2 1 | 50 | | 0.249907 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.072010 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.072010 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.072010 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.072010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193560
Printed all double excitations greater than 0.050344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8898 %
Double Excitation Contribution : 9.1102 %
||T1||/||T2|| : 3.1586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.618874 |
| 2 3 | 2 1 | 81 | | 0.246229 |
| 3 2 | 1 1 | 49 | | 0.618874 |
| 3 2 | 2 1 | 50 | | 0.246229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.098415 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.087302 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.076335 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.076335 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.087302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.190672
Printed all double excitations greater than 0.060366
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.384083
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.384090 10.451630
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.806572193076860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6637 %
Double Excitation Contribution : 6.3363 %
||T1||/||T2|| : 3.8448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.626372 |
| 2 3 | 2 1 | 81 | | -0.249907 |
| 3 2 | 1 1 | 49 | | 0.626372 |
| 3 2 | 2 1 | 50 | | 0.249907 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.072010 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.072010 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.072010 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.072010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.193560
Printed all double excitations greater than 0.050344
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.638181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3580545682 9.7431604240
2 0.3768627686 10.2549575897
3 0.6122978955 16.6614732861
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.832607962270842
@@ 4 2 -112.813799761932302
@@ 4 3 -112.578364634965538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4335 %
Double Excitation Contribution (+/-): 0.2049 % / 1.3616 %
||T1||/||T2|| : 7.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637415 |
| 2 3 | 2 1 | 81 | | 0.256304 |
| 3 2 | 1 1 | 49 | | 0.637415 |
| 3 2 | 2 1 | 50 | | 0.256304 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035305 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.026276 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.026276 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025032
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5057 %
Double Excitation Contribution (+/-): 0.2353 % / 2.2590 %
||T1||/||T2|| : 6.2523
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639605 |
| 2 3 | 2 1 | 81 | | 0.252216 |
| 3 2 | 1 1 | 49 | | -0.639605 |
| 3 2 | 2 1 | 50 | | -0.252216 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053638 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.043639 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197490
Printed all double excitations greater than 0.031587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8452 %
Double Excitation Contribution (+/-): 7.6784 % / 88.4764 %
||T1||/||T2|| : 0.2000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.123406 |
| 2 3 | 2 1 | 81 | | 0.053435 |
| 3 2 | 1 1 | 49 | | -0.123406 |
| 3 2 | 2 1 | 50 | | -0.053435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.229286 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.211353 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.229286 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.683372 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.305206 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.305206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.039218
Printed all double excitations greater than 0.196117
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= 0.612298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358076 9.743752
2 0.376928 10.256726
3 0.613160 16.684933
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= 0.613160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358077 9.743784
2 0.376928 10.256738
3 0.613132 16.684158
Converged root to diff. 0.000028 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.577530976255318
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4383 %
Double Excitation Contribution (+/-): 0.2045 % / 1.3572 %
||T1||/||T2|| : 7.9392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637426 |
| 2 3 | 2 1 | 81 | | 0.256342 |
| 3 2 | 1 1 | 49 | | 0.637426 |
| 3 2 | 2 1 | 50 | | 0.256342 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035212 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.026189 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.026189 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198432
Printed all double excitations greater than 0.024994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5139 %
Double Excitation Contribution (+/-): 0.2349 % / 2.2512 %
||T1||/||T2|| : 6.2629
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639627 |
| 2 3 | 2 1 | 81 | | 0.252257 |
| 3 2 | 1 1 | 49 | | -0.639627 |
| 3 2 | 2 1 | 50 | | -0.252257 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.053466 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.043544 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.043544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.8163 %
Double Excitation Contribution (+/-): 7.6696 % / 88.5141 %
||T1||/||T2|| : 0.1992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.122995 |
| 2 3 | 2 1 | 81 | | 0.053041 |
| 3 2 | 1 1 | 49 | | -0.122995 |
| 3 2 | 2 1 | 50 | | -0.053041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.229015 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.211217 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.229015 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.683517 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.305518 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.305518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.039071
Printed all double excitations greater than 0.196147
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= 0.376928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358281 9.749318
2 0.377485 10.271899
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= 0.377485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358281 9.749334
2 0.377486 10.271908
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.813176862653862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4762 %
Double Excitation Contribution (+/-): 0.2022 % / 1.3216 %
||T1||/||T2|| : 8.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637488 |
| 2 3 | 2 1 | 81 | | 0.256675 |
| 3 2 | 1 1 | 49 | | 0.637488 |
| 3 2 | 2 1 | 50 | | 0.256675 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034434 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.025515 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.025515 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5829 %
Double Excitation Contribution (+/-): 0.2316 % / 2.1854 %
||T1||/||T2|| : 6.3539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.639784 |
| 2 3 | 2 1 | 81 | | 0.252681 |
| 3 2 | 1 1 | 49 | | -0.639784 |
| 3 2 | 2 1 | 50 | | -0.252681 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.052023 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.042708 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.042708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.031094
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.358281
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.358301 9.749867
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.832361497734667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4784 %
Double Excitation Contribution (+/-): 0.2020 % / 1.3196 %
||T1||/||T2|| : 8.0448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637498 |
| 2 3 | 2 1 | 81 | | 0.256684 |
| 3 2 | 1 1 | 49 | | 0.637498 |
| 3 2 | 2 1 | 50 | | 0.256684 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.034393 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.025479 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.025479 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.034393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024671
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7905478561
Total MP2 energy: -113.1710239131
Total CC2 energy: -113.1784844076
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4065685 | 11.06329 | 89231.464 | 96.39 |
| ^1A1 | 2 | 0.4690210 | 12.76271 | 102938.209 | 95.38 |
| ^1A1 | 3 | 0.5040801 | 13.71672 | 110632.793 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3371108 | 9.17325 | 73987.261 | 99.09 |
| ^3A1 | 2 | 0.3680105 | 10.01407 | 80768.965 | 98.97 |
| ^3A1 | 3 | 0.4444707 | 12.09466 | 97550.050 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3267494 | 8.89130 | 71713.205 | 96.07 |
| ^1B1 | 2 | 0.5182169 | 14.10140 | 113735.453 | 93.23 |
| ^1B1 | 3 | 0.5374797 | 14.62557 | 117963.149 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2434097 | 6.62351 | 53422.252 | 99.28 |
| ^3B1 | 2 | 0.4641131 | 12.62916 | 101861.049 | 98.10 |
| ^3B1 | 3 | 0.5209326 | 14.17530 | 114331.479 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3267494 | 8.89130 | 71713.205 | 96.07 |
| ^1B2 | 2 | 0.5182169 | 14.10140 | 113735.453 | 93.23 |
| ^1B2 | 3 | 0.5374797 | 14.62557 | 117963.149 | 95.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2434097 | 6.62351 | 53422.252 | 99.28 |
| ^3B2 | 2 | 0.4641131 | 12.62916 | 101861.049 | 98.10 |
| ^3B2 | 3 | 0.5209326 | 14.17530 | 114331.479 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3952057 | 10.75410 | 86737.632 | 96.21 |
| ^1A2 | 2 | 0.4065685 | 11.06329 | 89231.472 | 95.59 |
| ^1A2 | 3 | 0.6437790 | 17.51812 | 141293.164 | 94.60 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3680104 | 10.01407 | 80768.942 | 98.97 |
| ^3A2 | 2 | 0.3943742 | 10.73147 | 86555.142 | 98.72 |
| ^3A2 | 3 | 0.6415183 | 17.45660 | 140796.998 | 98.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7719159385
2 ^1A1 -112.7094634115
3 ^1A1 -112.6744043070
1 ^3A1 -112.8413736379
2 ^3A1 -112.8104739232
3 ^3A1 -112.7340136715
1 ^1B1 -112.8517350009
2 ^1B1 -112.6602675495
3 ^1B1 -112.6410047468
1 ^3B1 -112.9350747130
2 ^3B1 -112.7143713130
3 ^3B1 -112.6575518528
1 ^1B2 -112.8517350009
2 ^1B2 -112.6602675495
3 ^1B2 -112.6410047468
1 ^3B2 -112.9350747130
2 ^3B2 -112.7143713130
3 ^3B2 -112.6575518528
1 ^1A2 -112.7832786743
2 ^1A2 -112.7719159045
3 ^1A2 -112.5347053759
1 ^3A2 -112.8104740264
2 ^3A2 -112.7841101582
3 ^3A2 -112.5369660768
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.1784844076
Total CCSD energy: -113.1708348772
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3895706 | 10.60075 | 85500.857 | 94.11 |
| ^1A1 | 2 | 0.4705946 | 12.80553 | 103283.580 | 93.47 |
| ^1A1 | 3 | 0.5042699 | 13.72188 | 110674.454 | 94.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3237926 | 8.81085 | 71064.269 | 98.98 |
| ^3A1 | 2 | 0.3563796 | 9.69758 | 78216.289 | 98.79 |
| ^3A1 | 3 | 0.4460804 | 12.13846 | 97903.326 | 98.53 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3246500 | 8.83417 | 71252.430 | 94.60 |
| ^1B1 | 2 | 0.5159682 | 14.04021 | 113241.933 | 89.03 |
| ^1B1 | 3 | 0.5396903 | 14.68572 | 118448.335 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2411636 | 6.56239 | 52929.284 | 99.04 |
| ^3B1 | 2 | 0.4660737 | 12.68251 | 102291.358 | 98.04 |
| ^3B1 | 3 | 0.5203353 | 14.15904 | 114200.390 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3246500 | 8.83417 | 71252.430 | 94.60 |
| ^1B2 | 2 | 0.5159682 | 14.04021 | 113241.933 | 89.03 |
| ^1B2 | 3 | 0.5396903 | 14.68572 | 118448.335 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2411636 | 6.56239 | 52929.284 | 99.04 |
| ^3B2 | 2 | 0.4660737 | 12.68251 | 102291.358 | 98.04 |
| ^3B2 | 3 | 0.5203353 | 14.15904 | 114200.390 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3844136 | 10.46043 | 84369.032 | 95.00 |
| ^1A2 | 2 | 0.3895703 | 10.60075 | 85500.806 | 92.69 |
| ^1A2 | 3 | 0.6408351 | 17.43801 | 140647.053 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3563815 | 9.69763 | 78216.704 | 98.79 |
| ^3A2 | 2 | 0.3781336 | 10.28954 | 82990.734 | 98.11 |
| ^3A2 | 3 | 0.6381807 | 17.36578 | 140064.465 | 98.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7812643031
2 ^1A1 -112.7002402557
3 ^1A1 -112.6665649559
1 ^3A1 -112.8470422397
2 ^3A1 -112.8144552407
3 ^3A1 -112.7247544995
1 ^1B1 -112.8461849147
2 ^1B1 -112.6548666604
3 ^1B1 -112.6311445460
1 ^3B1 -112.9296713107
2 ^3B1 -112.7047611541
3 ^3B1 -112.6504996087
1 ^1B2 -112.8461849147
2 ^1B2 -112.6548666604
3 ^1B2 -112.6311445460
1 ^3B2 -112.9296713107
2 ^3B2 -112.7047611541
3 ^3B2 -112.6504996087
1 ^1A2 -112.7864212805
2 ^1A2 -112.7812645349
3 ^1A2 -112.5299997459
1 ^3A2 -112.8144533465
2 ^3A2 -112.7927012678
3 ^3A2 -112.5326542131
Total SCF energy: -112.7905478561
Total RSTAR energy: -113.1708348772
Total CC3 energy: -113.1906625305
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3887525 | 10.57849 | 85321.313 | 92.76 |
| ^1A1 | 2 | 0.4617083 | 12.56372 | 101333.265 | 91.65 |
| ^1A1 | 3 | 0.4965791 | 13.51260 | 108986.512 | 92.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3272540 | 8.90503 | 71823.956 | 98.73 |
| ^3A1 | 2 | 0.3582991 | 9.74982 | 78637.573 | 98.48 |
| ^3A1 | 3 | 0.4372501 | 11.89818 | 95965.302 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3210878 | 8.73724 | 70470.621 | 93.18 |
| ^1B1 | 2 | 0.5050145 | 13.74214 | 110837.863 | 82.12 |
| ^1B1 | 3 | 0.5324875 | 14.48972 | 116867.495 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2391586 | 6.50784 | 52489.240 | 98.79 |
| ^3B1 | 2 | 0.4632331 | 12.60521 | 101667.910 | 96.78 |
| ^3B1 | 3 | 0.5121631 | 13.93667 | 112406.809 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3210878 | 8.73724 | 70470.621 | 93.18 |
| ^1B2 | 2 | 0.5050145 | 13.74214 | 110837.863 | 82.12 |
| ^1B2 | 3 | 0.5324875 | 14.48972 | 116867.495 | 92.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2391586 | 6.50784 | 52489.240 | 98.79 |
| ^3B2 | 2 | 0.4632331 | 12.60521 | 101667.910 | 96.78 |
| ^3B2 | 3 | 0.5121631 | 13.93667 | 112406.809 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3840903 | 10.45163 | 84298.084 | 93.66 |
| ^1A2 | 2 | 0.3887518 | 10.57847 | 85321.157 | 90.89 |
| ^1A2 | 3 | 0.6386187 | 17.37770 | 140160.604 | 87.56 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3583010 | 9.74987 | 78637.986 | 98.48 |
| ^3A2 | 2 | 0.3774857 | 10.27191 | 82848.527 | 97.58 |
| ^3A2 | 3 | 0.6131316 | 16.68416 | 134566.821 | 3.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8019100217
2 ^1A1 -112.7289542006
3 ^1A1 -112.6940834395
1 ^3A1 -112.8634085062
2 ^3A1 -112.8323633809
3 ^3A1 -112.7534124379
1 ^1B1 -112.8695747536
2 ^1B1 -112.6856480622
3 ^1B1 -112.6581750404
1 ^3B1 -112.9515039534
2 ^3B1 -112.7274294460
3 ^3B1 -112.6784994208
1 ^1B2 -112.8695747536
2 ^1B2 -112.6856480622
3 ^1B2 -112.6581750404
1 ^3B2 -112.9515039534
2 ^3B2 -112.7274294460
3 ^3B2 -112.6784994208
1 ^1A2 -112.8065721931
2 ^1A2 -112.8019107312
3 ^1A2 -112.5520438258
1 ^3A2 -112.8323614977
2 ^3A2 -112.8131768627
3 ^3A2 -112.5775309763
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 39804.097 10001.553
Date and time (Linux) : Wed Jan 22 18:08:30 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 11 hours 3 minutes 31 seconds
Total wall time used in DALTON: 2 hours 46 minutes 44 seconds
Date and time (Linux) : Wed Jan 22 18:08:30 2020
Host name : nazare066.cluster
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