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BSE-PES/Data/diatomics/CO/QZ/co_co-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:07:58 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
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.700
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.15735304 Isotope 1
6 : 0.00000000 0.00000000 -1.54264696 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 -1.5426469593
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1573530407
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.996319 0.000000 1.000000 0.000000
IC 13.996319 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36107.99 MHz ( 1.204433 cm-1)
@ Nuclear repulsion energy : 17.777777777778 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 0.00294257 0.00747927 0.02494815
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 3.90 seconds
Total CPU time used in HERMIT: 4.19 seconds
Total wall time used in HERMIT: 1.06 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
-20.682591 -11.341144 -1.451340 -0.805453 -0.502728
-0.221644
Huckel EWMO eigenvalues for symmetry : 2
-0.669854 -0.353246
Huckel EWMO eigenvalues for symmetry : 3
-0.669854 -0.353246
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:07:59 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
-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 1.14 seconds
WALL time used in FORMSUP is 0.56 seconds
@ 1 -112.436952712 2.05D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.001623
@ MULPOP C 0.73; O -0.73;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.576707186 1.14D+00 -1.40D-01 5 1 1 0
Virial theorem: -V/T = 2.016494
@ MULPOP C 0.10; O -0.10;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.635326653 3.07D-01 -5.86D-02 5 1 1 0
Virial theorem: -V/T = 2.005382
@ MULPOP C 0.44; O -0.44;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.639754521 7.90D-02 -4.43D-03 5 1 1 0
Virial theorem: -V/T = 2.008150
@ MULPOP C 0.41; O -0.41;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -112.640562637 3.04D-02 -8.08D-04 5 1 1 0
Virial theorem: -V/T = 2.008226
@ MULPOP C 0.40; O -0.40;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.640804316 1.71D-02 -2.42D-04 5 1 1 0
Virial theorem: -V/T = 2.008157
@ MULPOP C 0.40; O -0.40;
6 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 7 -112.640863634 2.30D-03 -5.93D-05 5 1 1 0
Virial theorem: -V/T = 2.008183
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 8 -112.640864987 3.66D-04 -1.35D-06 5 1 1 0
Virial theorem: -V/T = 2.008182
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 9 -112.640865012 3.21D-05 -2.50D-08 5 1 1 0
Virial theorem: -V/T = 2.008180
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 10 -112.640865012 5.09D-06 -1.29D-10 5 1 1 0
Virial theorem: -V/T = 2.008180
@ MULPOP C 0.41; O -0.41;
-----------------------------------------------------------------------------
@ 11 -112.640865012 9.70D-07 -1.65D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.640865011929 9.70D-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 -20.65817314 -11.47719101 -1.34516322 -0.79346443 -0.55803609
0.19015412 0.19913986 0.42703622 0.46217540 0.55184455
0.71010239 0.79479704 0.89360237 1.21868631 1.27543976
1.54788277 1.69653491 1.86191296 1.99538787 2.02369372
2.10135418 2.48424825 2.60120183 3.47148436 3.59905374
2 B1 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134
0.96928263 1.53575027 1.80332643 1.84201004 1.99194766
2.25841459 2.59735212 3.42762998 3.87676756 3.99620442
4.13464435 4.74630735 5.06810037 6.13351764 6.16273315
6.38681576
3 B2 -0.53518979 0.03690739 0.27907027 0.57044222 0.70447134
0.96928263 1.53575027 1.80332643 1.84201004 1.99194766
2.25841459 2.59735212 3.42762998 3.87676756 3.99620442
4.13464435 4.74630735 5.06810037 6.13351764 6.16273315
6.38681576
4 A2 0.55184455 1.27543976 1.69653491 2.02369372 3.59905374
3.79206977 4.19431412 5.00759242 5.48854575 6.24015779
7.35338197 9.32018728 9.66543350 11.68614775 12.12979955
21.46725310
E(LUMO) : 0.03690739 au (symmetry 2)
- E(HOMO) : -0.53518979 au (symmetry 2)
------------------------------------------
gap : 0.57209718 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.434 0.887
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.640865011929
@ Nuclear repulsion: 17.777777777778
@ Electronic energy: -130.418642789707
@ Final gradient norm: 0.000000969939
Date and time (Linux) : Wed Jan 22 14:08:00 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 -0.0000 1.0023 -0.0059 -0.0039 0.0011 0.0124 -0.0025
2 C :s -0.0000 0.0070 0.3215 0.8142 0.4166 -0.2778 0.2173
3 C :s 0.0008 0.0056 0.0092 0.0225 -0.0366 -1.4010 0.0896
4 C :s -0.0029 -0.0144 -0.0574 -0.0130 0.1000 0.0892 0.5767
5 C :s -0.0000 -0.0058 -0.0589 -0.1210 0.1808 6.3965 1.0252
6 C :pz 0.0002 0.0179 0.2027 0.0079 -0.7027 0.1765 0.1388
7 C :pz -0.0001 -0.0098 0.0022 0.0029 0.0033 -0.1970 0.2124
8 C :pz -0.0016 -0.0107 -0.0751 -0.0298 0.0978 1.1310 -0.5940
9 C :pz -0.0001 -0.0044 -0.0414 -0.0270 0.1099 0.2778 2.3301
10 C :dxx -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090
11 C :dyy -0.0001 -0.0008 -0.0014 0.0009 0.0044 0.0243 -0.0090
12 C :dzz 0.0003 -0.0016 0.0040 0.0045 -0.0011 0.0181 0.0106
13 C :dxx 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808
14 C :dyy 0.0009 0.0034 -0.0027 -0.0022 -0.0091 -0.3001 0.0808
15 C :dzz -0.0016 0.0075 0.0084 -0.0054 -0.0271 -0.2728 -0.0682
16 C :dxx 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540
17 C :dyy 0.0001 0.0012 -0.0031 0.0067 -0.0097 -0.9564 0.0540
18 C :dzz -0.0003 0.0014 0.0033 0.0059 -0.0096 -0.8296 0.4639
22 C :fxxz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002
23 C :fyyz 0.0000 0.0005 0.0030 0.0009 -0.0044 -0.0998 0.1002
24 C :fzzz -0.0002 0.0008 0.0053 0.0011 -0.0029 -0.0771 0.1508
26 C :g500 -0.0001 -0.0005 0.0000 0.0008 0.0014 0.0130 -0.0103
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 0.0072 0.0126
31 O :s 1.0017 -0.0001 -0.0084 -0.0003 0.0017 -0.0125 -0.0277
32 O :s 0.0062 0.0003 0.8529 -0.4038 0.0884 -0.1650 -0.3443
33 O :s 0.0003 -0.0004 0.0058 -0.0058 0.0016 0.1647 0.3484
34 O :s -0.0026 -0.0005 -0.0124 -0.0072 0.0033 0.1787 0.3768
35 O :s -0.0021 0.0003 -0.0386 -0.0643 0.0221 -2.0140 -4.5474
36 O :pz -0.0097 -0.0003 -0.1119 -0.4714 0.5898 -0.0348 0.2073
37 O :pz 0.0069 -0.0007 0.0056 0.0071 -0.0022 0.0446 0.0175
38 O :pz -0.0009 0.0031 -0.0275 0.0002 -0.0084 -0.1274 -0.0133
39 O :pz 0.0020 0.0001 0.0158 0.0246 0.0205 0.4347 1.2203
40 O :dxx -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107
41 O :dyy -0.0007 -0.0000 0.0018 -0.0018 0.0009 0.0050 0.0107
43 O :dxx 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200
44 O :dyy 0.0017 -0.0000 -0.0035 -0.0005 0.0010 0.0113 0.0200
45 O :dzz 0.0014 -0.0001 -0.0002 0.0049 -0.0036 0.0191 0.0449
46 O :dxx 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604
47 O :dyy 0.0003 -0.0002 0.0025 -0.0040 0.0039 0.1756 0.3604
48 O :dzz 0.0011 -0.0004 0.0136 0.0118 -0.0167 0.0852 0.1946
52 O :fxxz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162
53 O :fyyz 0.0004 -0.0002 0.0037 0.0017 -0.0002 0.0216 0.0162
54 O :fzzz 0.0003 -0.0003 0.0010 -0.0010 0.0035 0.0315 0.0338
Orbital 8 9 10 11 12 13 14
1 C :s -0.0032 -0.0094 -0.0000 0.0031 -0.0636 -0.0233 0.0491
2 C :s 0.2917 -0.2227 -0.0000 0.0283 -0.9101 -0.1129 0.2789
3 C :s -0.0300 -0.4808 -0.0000 0.0895 3.4623 0.6574 -0.4204
4 C :s 1.7677 2.2362 0.0000 -1.3906 -2.9935 -0.3983 -2.7174
5 C :s -1.5546 1.1101 0.0000 -3.7490 -7.5062 0.5908 -0.9085
6 C :pz 0.6501 -0.4692 -0.0000 -0.0124 0.0594 1.0045 0.6718
7 C :pz -1.0268 -0.3313 0.0000 0.8398 -0.0942 1.0146 5.0647
8 C :pz 5.2302 2.5814 -0.0000 -4.3817 0.2496 -3.7815 -22.9882
9 C :pz -1.4693 1.1184 0.0000 -1.9619 -0.4303 1.9032 -0.7311
10 C :dxx 0.0230 -0.0060 0.2016 -0.0132 -0.0240 -0.0939 0.0672
11 C :dyy 0.0230 -0.0060 -0.2016 -0.0132 -0.0240 -0.0939 0.0672
12 C :dzz -0.0210 0.0385 0.0000 0.0194 -0.0975 0.1732 -0.2524
13 C :dxx -0.1049 -0.0514 -1.0417 0.0883 0.5646 0.5990 -0.5093
14 C :dyy -0.1049 -0.0514 1.0417 0.0883 0.5646 0.5990 -0.5093
15 C :dzz 0.1386 -0.1562 -0.0000 -0.1484 0.9613 -0.8504 1.2922
16 C :dxx 0.2806 -0.2105 0.6495 -0.0435 2.1487 -0.0590 -0.2635
17 C :dyy 0.2806 -0.2105 -0.6495 -0.0435 2.1487 -0.0590 -0.2635
18 C :dzz 0.4536 1.0219 0.0000 -0.5270 1.7014 1.6679 -3.1711
19 C :fxxz -0.0234 -0.0046 -0.0001 0.0197 0.0011 0.0288 0.1000
20 C :fyyz -0.0234 -0.0046 0.0001 0.0197 0.0011 0.0288 0.1000
21 C :fzzz -0.0206 -0.0015 0.0000 0.0028 0.0048 0.0148 0.0981
22 C :fxxz -0.4828 -0.1900 0.0045 0.3503 -0.0101 0.4514 2.2147
23 C :fyyz -0.4828 -0.1900 -0.0045 0.3503 -0.0101 0.4514 2.2147
24 C :fzzz -0.4315 -0.0219 0.0000 0.2863 -0.0363 0.5446 2.0821
25 C :g500 0.0090 -0.0041 0.0970 -0.0071 0.0005 -0.0437 0.0378
26 C :g500 0.0181 -0.0083 0.0000 -0.0143 0.0009 -0.0874 0.0756
27 C :g500 -0.0008 0.0084 0.0970 0.0091 -0.0323 0.0377 -0.0800
28 C :g500 0.0090 -0.0041 -0.0970 -0.0071 0.0005 -0.0437 0.0378
29 C :g500 -0.0008 0.0084 -0.0970 0.0091 -0.0323 0.0377 -0.0800
30 C :g500 -0.0045 0.0285 0.0000 0.0026 -0.0374 0.0928 -0.1428
31 O :s 0.0368 0.0258 0.0000 0.1290 0.0106 -0.0219 -0.0090
32 O :s -0.1384 0.1254 0.0000 0.1612 0.0129 -0.1345 -0.1097
33 O :s -0.3205 -0.0592 0.0000 -1.6435 -0.1640 0.3548 -0.3452
34 O :s -0.4088 -0.1327 -0.0000 -2.0623 -0.1187 0.2719 -0.6731
35 O :s 0.8941 -3.0534 -0.0000 14.7973 1.1344 -5.3494 11.8520
36 O :pz 0.2776 -0.5565 0.0000 0.1142 -0.1941 0.4889 -0.4005
37 O :pz 0.1902 0.0853 -0.0000 -0.3006 0.2018 -0.6679 0.8524
38 O :pz -0.7888 -0.3082 -0.0000 1.0928 -0.9168 2.7790 -3.3240
39 O :pz 1.7212 2.4039 -0.0000 -3.5856 0.6862 0.2174 -3.6367
40 O :dxx -0.0142 -0.0044 0.0040 -0.0529 -0.0032 0.0081 -0.0061
41 O :dyy -0.0142 -0.0044 -0.0040 -0.0529 -0.0032 0.0081 -0.0061
42 O :dzz -0.0155 -0.0162 0.0000 -0.0493 -0.0056 0.0060 0.0200
43 O :dxx -0.0339 -0.0167 -0.0072 -0.1037 -0.0130 0.0209 -0.0071
44 O :dyy -0.0339 -0.0167 0.0072 -0.1037 -0.0130 0.0209 -0.0071
45 O :dzz 0.0142 0.0461 -0.0000 -0.1595 -0.0158 0.0584 -0.1396
46 O :dxx -0.2749 0.0189 0.0225 -1.6117 -0.1354 0.3122 -0.4161
47 O :dyy -0.2749 0.0189 -0.0225 -1.6117 -0.1354 0.3122 -0.4161
48 O :dzz -0.4448 -0.4398 0.0000 -1.3372 -0.1485 0.2569 -0.0695
49 O :fxxz 0.0078 0.0091 -0.0009 -0.0066 0.0041 -0.0113 0.0129
50 O :fyyz 0.0078 0.0091 0.0009 -0.0066 0.0041 -0.0113 0.0129
52 O :fxxz 0.1020 0.0736 0.0004 -0.1221 0.0796 -0.2604 0.3125
53 O :fyyz 0.1020 0.0736 -0.0004 -0.1221 0.0796 -0.2604 0.3125
54 O :fzzz 0.1304 0.1248 -0.0000 -0.1602 0.0875 -0.2598 0.2329
55 O :g500 -0.0040 -0.0006 0.0010 -0.0184 -0.0018 0.0042 -0.0040
56 O :g500 -0.0081 -0.0012 0.0000 -0.0368 -0.0037 0.0084 -0.0080
57 O :g500 -0.0071 -0.0037 0.0015 -0.0373 -0.0005 0.0036 -0.0033
58 O :g500 -0.0040 -0.0006 -0.0010 -0.0184 -0.0018 0.0042 -0.0040
59 O :g500 -0.0071 -0.0037 -0.0015 -0.0373 -0.0005 0.0036 -0.0033
60 O :g500 -0.0069 -0.0075 0.0000 -0.0151 -0.0008 -0.0014 0.0167
Orbital 15
10 C :dxx 0.0460
11 C :dyy -0.0460
13 C :dxx -0.2550
14 C :dyy 0.2550
16 C :dxx 0.2097
17 C :dyy -0.2097
19 C :fxxz 0.0108
20 C :fyyz -0.0108
22 C :fxxz -0.0954
23 C :fyyz 0.0954
25 C :g500 0.0217
27 C :g500 0.0241
28 C :g500 -0.0217
29 C :g500 -0.0241
40 O :dxx -0.0393
41 O :dyy 0.0393
43 O :dxx 0.1210
44 O :dyy -0.1210
46 O :dxx -0.5104
47 O :dyy 0.5104
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708
2 C :px -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532
3 C :px 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540
4 C :px 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102
5 C :dxz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513
6 C :dxz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054
7 C :dxz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526
8 C :fxxx -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
9 C :fxyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
10 C :fxzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077
11 C :fxxx -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
12 C :fxyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
13 C :fxzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259
14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533
17 O :px -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260
18 O :px 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187
19 O :px 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339
20 O :px -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912
21 O :dxz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553
22 O :dxz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271
23 O :dxz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466
24 O :fxxx -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
25 O :fxyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
26 O :fxzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029
27 O :fxxx -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
28 O :fxyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
29 O :fxzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116
Orbital 8 9 10 11
1 C :px -0.0751 0.0000 0.0335 -1.0257
2 C :px 0.1681 -0.0000 0.1009 2.5211
3 C :px -0.8905 0.0000 -0.2378 -11.6750
4 C :px -0.0771 -0.0000 0.5301 1.3313
5 C :dxz 0.7897 -0.0000 0.6005 -0.0137
6 C :dxz -4.7666 0.0000 -3.7534 0.0172
7 C :dxz 0.6810 -0.0000 1.0202 0.0280
8 C :fxxx 0.0085 -0.0230 0.0054 0.0951
9 C :fxyy 0.0085 0.0690 0.0054 0.0951
10 C :fxzz -0.0012 0.0000 -0.0412 0.1012
11 C :fxxx 0.0970 0.2146 -0.0907 1.6969
12 C :fxyy 0.0970 -0.6437 -0.0907 1.6969
13 C :fxzz 0.1384 -0.0000 0.4213 1.6578
14 C :g500 0.4080 0.0007 0.3036 -0.0050
15 C :g500 0.4080 -0.0021 0.3036 -0.0050
16 C :g500 0.3994 -0.0000 0.3268 0.0022
17 O :px 0.4914 -0.0000 -0.4581 -0.1001
18 O :px 2.4625 0.0000 -2.7717 -0.5452
19 O :px -9.1143 0.0000 10.1544 1.9599
20 O :px 0.9842 0.0000 -1.5731 -0.2618
21 O :dxz -0.0245 -0.0000 -0.0154 0.0017
22 O :dxz 0.0605 0.0000 0.0542 -0.0285
23 O :dxz -0.6483 0.0000 0.0869 0.1167
24 O :fxxx 0.0400 -0.0011 -0.0461 -0.0074
25 O :fxyy 0.0400 0.0032 -0.0461 -0.0074
26 O :fxzz 0.0387 -0.0000 -0.0324 -0.0036
27 O :fxxx 1.0481 0.0092 -1.1572 -0.2120
28 O :fxyy 1.0481 -0.0276 -1.1572 -0.2120
29 O :fxzz 1.0449 -0.0000 -1.2837 -0.2367
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3648 -0.7528 -0.5400 -0.1881 -0.0436 1.2100 -0.1708
2 C :py -0.0013 -0.0898 1.0396 -0.1118 -0.1072 2.9215 0.3532
3 C :py 0.0400 0.4517 -4.7782 0.5394 0.4644 -12.3883 -1.6540
4 C :py 0.0110 -0.4660 1.9895 0.7050 -0.7384 1.2744 -0.2102
5 C :dyz -0.0049 0.0044 -0.0036 -0.0545 -0.4128 -0.0435 -0.4513
6 C :dyz -0.0231 -0.0025 0.0015 0.2722 2.1277 0.2600 2.8054
7 C :dyz -0.0313 0.0191 -0.0050 0.0205 -1.7841 -0.1511 -1.4526
8 C :fxxy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
9 C :fyyy -0.0004 -0.0036 0.0264 -0.0032 -0.0040 0.0662 0.0072
10 C :fyzz -0.0021 -0.0021 0.0267 -0.0043 0.0018 0.0645 0.0077
11 C :fxxy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
12 C :fyyy -0.0029 -0.0504 0.4905 -0.0636 -0.0480 1.3357 0.1353
13 C :fyzz -0.0096 -0.0456 0.4917 -0.0244 -0.1064 1.3488 0.1259
14 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
15 C :g500 0.0003 0.0014 -0.0009 -0.0288 -0.1941 -0.0229 -0.2274
16 C :g500 -0.0007 0.0009 -0.0009 -0.0210 -0.2017 -0.0216 -0.2533
17 O :py -0.8202 0.4501 0.0218 0.6675 0.0871 0.1301 -0.1260
18 O :py 0.0046 0.0796 -0.0285 -1.2798 0.0832 -0.1792 -0.1187
19 O :py 0.0094 -0.3109 0.0916 4.9144 -0.3193 0.6740 0.3339
20 O :py -0.0322 0.2637 -0.0968 -2.2612 1.2462 -0.1401 1.0912
21 O :dyz 0.0031 0.0012 0.0021 -0.0010 0.0021 -0.0008 -0.0553
22 O :dyz 0.0053 0.0047 0.0053 -0.0094 0.0394 0.0115 0.1271
23 O :dyz 0.0231 0.0057 0.0116 0.0647 -0.1150 -0.0266 -1.2466
24 O :fxxy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
25 O :fyyy -0.0003 0.0016 0.0001 -0.0216 0.0020 -0.0022 0.0001
26 O :fyzz -0.0009 0.0011 -0.0000 -0.0186 -0.0016 -0.0008 -0.0029
27 O :fxxy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
28 O :fyyy -0.0009 0.0353 -0.0071 -0.5394 0.0347 -0.0667 -0.0413
29 O :fyzz -0.0052 0.0354 -0.0137 -0.5562 0.0518 -0.0733 -0.0116
Orbital 8 9 10 11
1 C :py -0.0751 -0.0000 0.0335 -1.0257
2 C :py 0.1681 0.0000 0.1009 2.5211
3 C :py -0.8905 0.0000 -0.2378 -11.6750
4 C :py -0.0771 0.0000 0.5301 1.3313
5 C :dyz 0.7897 0.0000 0.6005 -0.0137
6 C :dyz -4.7666 -0.0000 -3.7534 0.0172
7 C :dyz 0.6810 -0.0000 1.0202 0.0280
8 C :fxxy 0.0085 0.0690 0.0054 0.0951
9 C :fyyy 0.0085 -0.0230 0.0054 0.0951
10 C :fyzz -0.0012 -0.0000 -0.0412 0.1012
11 C :fxxy 0.0970 -0.6437 -0.0907 1.6969
12 C :fyyy 0.0970 0.2146 -0.0907 1.6969
13 C :fyzz 0.1384 -0.0000 0.4213 1.6578
14 C :g500 0.4080 -0.0021 0.3036 -0.0050
15 C :g500 0.4080 0.0007 0.3036 -0.0050
16 C :g500 0.3994 0.0000 0.3268 0.0022
17 O :py 0.4914 -0.0000 -0.4581 -0.1001
18 O :py 2.4625 0.0000 -2.7717 -0.5452
19 O :py -9.1143 0.0000 10.1544 1.9599
20 O :py 0.9842 0.0000 -1.5731 -0.2618
21 O :dyz -0.0245 -0.0000 -0.0154 0.0017
22 O :dyz 0.0605 0.0000 0.0542 -0.0285
23 O :dyz -0.6483 -0.0000 0.0869 0.1167
24 O :fxxy 0.0400 0.0032 -0.0461 -0.0074
25 O :fyyy 0.0400 -0.0011 -0.0461 -0.0074
26 O :fyzz 0.0387 -0.0000 -0.0324 -0.0036
27 O :fxxy 1.0481 -0.0276 -1.1572 -0.2120
28 O :fyyy 1.0481 0.0092 -1.1572 -0.2120
29 O :fyzz 1.0449 -0.0000 -1.2837 -0.2367
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4031 -0.0919 1.1535 0.1132 -0.9963 -2.4920 -0.2385
2 C :dxy 2.0834 0.5099 -6.9604 -0.6714 4.3482 11.4082 1.0771
3 C :dxy -1.2989 -0.4195 1.2137 0.2780 -0.4350 -0.9858 -0.2743
4 C :fxyz 0.0003 -0.0216 0.0016 -0.1071 0.0436 -0.0321 -0.0139
5 C :fxyz -0.0089 0.1909 -0.0503 1.0908 -0.3476 0.2032 -0.1989
6 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127
7 C :g500 -0.1940 -0.0435 0.5942 0.0576 -0.4936 -1.1826 -0.1127
8 C :g500 -0.1939 -0.0481 0.5965 0.0557 -0.3642 -1.2709 -0.1091
9 O :dxy -0.0079 0.0786 0.0088 -0.0171 -0.0169 -0.0039 -0.0198
10 O :dxy 0.0143 -0.2419 -0.0450 0.0378 0.3029 -0.0135 -0.9452
11 O :dxy -0.0449 1.0208 0.0410 -0.5904 -0.0338 -0.0505 0.8465
12 O :fxyz 0.0019 -0.0013 -0.0035 0.0014 0.0719 -0.0367 0.0238
13 O :fxyz -0.0007 0.0011 0.0328 -0.0468 -0.8733 0.4922 -0.2916
14 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378
15 O :g500 -0.0021 0.0149 0.0030 0.0026 -0.0013 -0.0025 -0.0378
16 O :g500 -0.0029 0.0142 0.0029 -0.0042 -0.0021 -0.0073 -0.0435
Orbital 8 9 10
1 C :dxy -0.0000 -0.1981 -0.0249
2 C :dxy 0.0000 0.9385 0.0774
3 C :dxy -0.0000 0.0148 0.0658
4 C :fxyz -0.0000 0.1986 -1.1802
5 C :fxyz -0.0000 0.1632 0.6749
6 C :g500 -0.2887 -0.2006 -0.0322
7 C :g500 0.2887 -0.2006 -0.0322
8 C :g500 0.0000 0.5611 0.1541
9 O :dxy -0.0000 -0.0260 0.0358
10 O :dxy 0.0000 0.0398 -0.0998
11 O :dxy 0.0000 -0.2309 -0.2246
12 O :fxyz 0.0000 -0.0296 -0.0045
13 O :fxyz 0.0000 0.5440 0.1732
14 O :g500 -0.0020 -0.0172 0.0197
15 O :g500 0.0020 -0.0172 0.0197
16 O :g500 0.0000 0.0556 0.0035
Total CPU time used in SIRIUS : 2.53 seconds
Total wall time used in SIRIUS : 0.91 seconds
Date and time (Linux) : Wed Jan 22 14:08:00 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.1448463535861038
Iter. 1: Coupled cluster CC2 energy : -113.1411591714081055
Iter. 2: Coupled cluster CC2 energy : -113.1631138386424027
Iter. 3: Coupled cluster CC2 energy : -113.1802884963622233
Iter. 4: Coupled cluster CC2 energy : -113.1802605501238901
Iter. 5: Coupled cluster CC2 energy : -113.1797609987463176
Iter. 6: Coupled cluster CC2 energy : -113.1799859033230291
Iter. 7: Coupled cluster CC2 energy : -113.1799909865770104
Iter. 8: Coupled cluster CC2 energy : -113.1799723761245957
Iter. 9: Coupled cluster CC2 energy : -113.1799732273230461
Iter. 10: Coupled cluster CC2 energy : -113.1799722461486510
Iter. 11: Coupled cluster CC2 energy : -113.1799726544257680
Iter. 12: Coupled cluster CC2 energy : -113.1799723010498440
Iter. 13: Coupled cluster CC2 energy : -113.1799722222636149
Iter. 14: Coupled cluster CC2 energy : -113.1799721953744466
Iter. 15: Coupled cluster CC2 energy : -113.1799721691545386
Iter. 16: Coupled cluster CC2 energy : -113.1799721625431943
CC2 energy converged to within 0.10D-07 is -113.179972162543
Final 2-norm of the CC vector function: 4.06443882D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6408650119
Total MP2 energy: -113.1448463536
Total CC2 energy: -113.1799721625
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2360464869 6.4231516460
2 0.2965700987 8.0700829004
3 0.4732229498 12.8770515041
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.943925675660111
@@ 1 2 -112.883402063860984
@@ 1 3 -112.706749212738075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4096 %
Double Excitation Contribution : 6.5904 %
||T1||/||T2|| : 3.7648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.663503 |
| 3 3 | 1 1 | 307 | | 0.663503 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.111176 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059235 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.111176 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193297
Printed all double excitations greater than 0.051344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9187 %
Double Excitation Contribution : 11.0813 %
||T1||/||T2|| : 2.8327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.608892 |
| 3 3 | 1 1 | 307 | | 0.608892 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.116274 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.193422 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.116274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8977
Printed all single excitations greater than 0.188593
Printed all double excitations greater than 0.066577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4467 %
Double Excitation Contribution : 6.5533 %
||T1||/||T2|| : 3.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | -0.924848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 2 5 4 | 224 167 | 25143 | -0.056786 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.055755 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | -0.102780 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | -0.102780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.193336
Printed all double excitations greater than 0.051199
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.276
Start vector guessed from diagonal
... selected element no.307
Start vector guessed from diagonal
... selected element no.221
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1771899216 4.8215830346
2 0.2033214449 5.5326579544
3 0.4134176086 11.2496653874
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.002782240949912
@@ 1 2 -112.976650717675966
@@ 1 3 -112.766554553919875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2624 %
Double Excitation Contribution (+/-): 1.0609 % / 0.6767 %
||T1||/||T2|| : 7.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.676154 |
| 3 3 | 1 1 | 307 | | 0.676154 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.076538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9564 %
Double Excitation Contribution (+/-): 0.3844 % / 1.6592 %
||T1||/||T2|| : 6.9233
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.677775 |
| 3 3 | 1 1 | 307 | | 0.677775 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.089094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2761 %
Double Excitation Contribution (+/-): 0.5688 % / 1.1550 %
||T1||/||T2|| : 7.5504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.338365 |
| 1 1 | 2 5 | 222 | | -0.781882 |
| 1 1 | 3 5 | 223 | | -0.356038 |
| 1 1 | 4 5 | 224 | | 0.331242 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | -0.031660 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.039877 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | -0.031660 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.039877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198269
Printed all double excitations greater than 0.026259
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2313618694 6.2956767193
2 0.4382578945 11.9256039513
3 0.4638801450 12.6228208519
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.948610293160485
@@ 2 2 -112.741714268006049
@@ 2 3 -112.716092017580678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8374 %
Double Excitation Contribution : 6.1626 %
||T1||/||T2|| : 3.9022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937040 |
| 2 1 | 2 5 | 126 | | 0.198253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.062603 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099747 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.118855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193739
Printed all double excitations greater than 0.049649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6281 %
Double Excitation Contribution : 11.3719 %
||T1||/||T2|| : 2.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.350460 |
| 2 1 | 1 4 | 94 | | 0.822944 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.181061 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.144004 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | 42012 | 0.067999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.188285
Printed all double excitations greater than 0.067444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution : 7.8481 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.736373 |
| 1 2 | 2 1 | 157 | | 0.521572 |
| 2 1 | 1 4 | 94 | | 0.233154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.130988 |
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | -0.110019 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.156
Start vector guessed from diagonal
... selected element no.157
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785100440 4.8575053939
2 0.3584644113 9.7543128207
3 0.4388376707 11.9413804627
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.001462118495411
@@ 2 2 -112.821507751271810
@@ 2 3 -112.741134491864116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6854 %
Double Excitation Contribution (+/-): 0.3850 % / 0.9297 %
||T1||/||T2|| : 8.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.949387 |
| 2 1 | 2 5 | 126 | | 0.227858 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.033652 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043865 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.033300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0951 %
Double Excitation Contribution (+/-): 0.7787 % / 2.1262 %
||T1||/||T2|| : 5.7814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.930817 |
| 2 1 | 2 4 | 95 | | -0.240359 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.055630 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.053821 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.070463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0189 %
Double Excitation Contribution (+/-): 0.5378 % / 1.4434 %
||T1||/||T2|| : 7.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.435611 |
| 1 2 | 2 1 | 157 | | 0.781248 |
| 1 2 | 3 1 | 158 | | 0.297776 |
| 1 2 | 4 1 | 159 | | -0.253616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.031185 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.052186 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.040304 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.045549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028150
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2313618694 6.2956767193
2 0.4382578945 11.9256039513
3 0.4638801450 12.6228208519
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.948610293160485
@@ 3 2 -112.741714268006035
@@ 3 3 -112.716092017580664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8374 %
Double Excitation Contribution : 6.1626 %
||T1||/||T2|| : 3.9022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937040 |
| 3 1 | 2 5 | 126 | | 0.198253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.062603 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.118855 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.193739
Printed all double excitations greater than 0.049649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6281 %
Double Excitation Contribution : 11.3719 %
||T1||/||T2|| : 2.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.350460 |
| 3 1 | 1 4 | 94 | | 0.822944 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.144004 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.181061 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | 42012 | 0.067999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.188285
Printed all double excitations greater than 0.067444
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1519 %
Double Excitation Contribution : 7.8481 %
||T1||/||T2|| : 3.4267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.736373 |
| 1 3 | 2 1 | 173 | | 0.521572 |
| 3 1 | 1 4 | 94 | | 0.233154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | -0.110019 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.130988 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.063665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.191992
Printed all double excitations greater than 0.056029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.172
Start vector guessed from diagonal
... selected element no.173
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785100440 4.8575053939
2 0.3584644113 9.7543128207
3 0.4388376707 11.9413804627
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.001462118495411
@@ 3 2 -112.821507751271810
@@ 3 3 -112.741134491864116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6854 %
Double Excitation Contribution (+/-): 0.3850 % / 0.9297 %
||T1||/||T2|| : 8.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.949387 |
| 3 1 | 2 5 | 126 | | 0.227858 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.033300 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.043865 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.033652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.198681
Printed all double excitations greater than 0.022932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0951 %
Double Excitation Contribution (+/-): 0.7787 % / 2.1262 %
||T1||/||T2|| : 5.7814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.930817 |
| 3 1 | 2 4 | 95 | | -0.240359 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.070463 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.055630 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.053821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197074
Printed all double excitations greater than 0.034087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0189 %
Double Excitation Contribution (+/-): 0.5378 % / 1.4434 %
||T1||/||T2|| : 7.0339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.435611 |
| 1 3 | 2 1 | 173 | | 0.781248 |
| 1 3 | 3 1 | 174 | | 0.297776 |
| 1 3 | 4 1 | 175 | | -0.253616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.031185 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.045549 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.052186 |
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.040304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198009
Printed all double excitations greater than 0.028150
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2252717997 6.1299574922
2 0.2360464546 6.4231507664
3 0.5422270260 14.7547479331
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.954700362882178
@@ 4 2 -112.943925707986068
@@ 4 3 -112.637745136559914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3453 %
Double Excitation Contribution : 7.6547 %
||T1||/||T2|| : 3.4733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.659390 |
| 3 2 | 1 1 | 81 | | -0.659374 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.099039 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.099041 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.099041 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.099039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192193
Printed all double excitations greater than 0.055334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0062 %
Double Excitation Contribution : 8.9938 %
||T1||/||T2|| : 3.1810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.654905 |
| 3 2 | 1 1 | 81 | | 0.654920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.105847 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.105846 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.113617 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.113619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190794
Printed all double excitations greater than 0.059979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0641 %
Double Excitation Contribution : 9.9359 %
||T1||/||T2|| : 3.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.644942 |
| 3 2 | 2 1 | 82 | | 0.644920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.124584 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.116529 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.116537 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.124593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.189804
Printed all double excitations greater than 0.063043
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2033183541 5.5325738517
2 0.2238081589 6.0901298019
3 0.5429491963 14.7743991871
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.976653808395454
@@ 4 2 -112.956164003616863
@@ 4 3 -112.637022966238391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9563 %
Double Excitation Contribution (+/-): 0.3845 % / 1.6592 %
||T1||/||T2|| : 6.9232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.677775 |
| 3 2 | 1 1 | 81 | | 0.677780 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.042543 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.042544 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046547 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197946
Printed all double excitations greater than 0.028592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4984 %
Double Excitation Contribution (+/-): 0.4238 % / 2.0778 %
||T1||/||T2|| : 6.2429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.677686 |
| 3 2 | 1 1 | 81 | | 0.677692 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.046750 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.046751 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.054784 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.054783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.197483
Printed all double excitations greater than 0.031633
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6339 %
Double Excitation Contribution (+/-): 0.9124 % / 2.4537 %
||T1||/||T2|| : 5.3580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.670036 |
| 3 2 | 2 1 | 82 | | 0.670230 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.045972 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.062837 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.058657 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.045958 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.058640 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.062820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036694
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1799721625431943
Iter. 1: Coupled cluster CCSD energy : -113.0920731816547402
Iter. 2: Coupled cluster CCSD energy : -113.1204636536501340
Iter. 3: Coupled cluster CCSD energy : -113.1294081688427298
Iter. 4: Coupled cluster CCSD energy : -113.1293056066387663
Iter. 5: Coupled cluster CCSD energy : -113.1289846775898411
Iter. 6: Coupled cluster CCSD energy : -113.1287101563373056
Iter. 7: Coupled cluster CCSD energy : -113.1285603427222100
Iter. 8: Coupled cluster CCSD energy : -113.1285587399087404
Iter. 9: Coupled cluster CCSD energy : -113.1285500550740011
Iter. 10: Coupled cluster CCSD energy : -113.1285527322836089
Iter. 11: Coupled cluster CCSD energy : -113.1285508259278174
Iter. 12: Coupled cluster CCSD energy : -113.1285508231629677
CCSD energy converged to within 0.10D-07 is -113.128550823163
Final 2-norm of the CC vector function: 4.54992540D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.1799721625
Total CCSD energy: -113.1285508232
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1991821140 5.4200210309
2 0.3247824563 8.8377802037
3 0.4875610033 13.2672097867
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.929368709194847
@@ 1 2 -112.803768366837900
@@ 1 3 -112.640989819859016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3322 %
Double Excitation Contribution : 7.6678 %
||T1||/||T2|| : 3.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.659853 |
| 3 3 | 1 1 | 307 | | 0.659853 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.124149 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059752 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.124149 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.192179
Printed all double excitations greater than 0.055381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8088 %
Double Excitation Contribution : 8.1912 %
||T1||/||T2|| : 3.3479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.227447 |
| 1 1 | 3 5 | 223 | | 0.218022 |
| 1 1 | 4 5 | 224 | | -0.223550 |
| 2 2 | 1 1 | 276 | | 0.593348 |
| 3 3 | 1 1 | 307 | | 0.593348 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.109956 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.114166 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.109956 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.066958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.191634
Printed all double excitations greater than 0.057241
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0855 %
Double Excitation Contribution : 7.9145 %
||T1||/||T2|| : 3.4110
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.316748 |
| 1 1 | 2 5 | 222 | | -0.835190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064576 |
| 2 1 2 1 | 1 2 1 4 | 276 167 | 38117 | -0.072471 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | 47138 | -0.072471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9014
Printed all single excitations greater than 0.191922
Printed all double excitations greater than 0.056265
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1452540799 3.9525645753
2 0.1729417057 4.7059831991
3 0.4094962162 11.1429588713
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.983296743296862
@@ 1 2 -112.955609117487114
@@ 1 3 -112.719054606973373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5520 %
Double Excitation Contribution (+/-): 0.7233 % / 0.7247 %
||T1||/||T2|| : 8.2499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.677043 |
| 3 3 | 1 1 | 307 | | 0.677043 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.059674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1730 %
Double Excitation Contribution (+/-): 0.2348 % / 1.5923 %
||T1||/||T2|| : 7.3303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.678819 |
| 3 3 | 1 1 | 307 | | 0.678819 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.083167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027034
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.1430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3244 %
Double Excitation Contribution (+/-): 0.3006 % / 1.3750 %
||T1||/||T2|| : 7.6604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.262992 |
| 1 1 | 2 5 | 222 | | -0.765988 |
| 1 1 | 3 5 | 223 | | -0.401573 |
| 1 1 | 4 5 | 224 | | 0.381530 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.033779 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.033779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.025889
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2199760421 5.9858525975
2 0.4175068367 11.3609389449
3 0.4484890924 12.2040090059
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.908574781100924
@@ 2 2 -112.711043986420563
@@ 2 3 -112.680061730812540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3630 %
Double Excitation Contribution : 5.6370 %
||T1||/||T2|| : 4.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.937580 |
| 2 1 | 2 5 | 126 | | 0.208230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.061617 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.070265 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.101221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8399 %
Double Excitation Contribution : 25.1601 %
||T1||/||T2|| : 1.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.366491 |
| 2 1 | 1 4 | 94 | | 0.720854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.329984 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.149459 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.113861 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.180999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.173020
Printed all double excitations greater than 0.100320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8594 %
Double Excitation Contribution : 11.1406 %
||T1||/||T2|| : 2.8242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.462541 |
| 1 2 | 2 1 | 157 | | 0.678468 |
| 1 2 | 3 1 | 158 | | 0.251078 |
| 1 2 | 4 1 | 159 | | -0.197657 |
| 2 1 | 1 4 | 94 | | 0.297835 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.141536 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.080337 |
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.074283 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.098292 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.106575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.188530
Printed all double excitations greater than 0.066755
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625502605 4.4232175914
2 0.3493427070 9.5060986220
3 0.4119756720 11.2104282952
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.966000562680435
@@ 2 2 -112.779208116130945
@@ 2 3 -112.716575151190582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7370 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0392 %
||T1||/||T2|| : 8.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.947993 |
| 2 1 | 2 5 | 126 | | 0.238010 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.023937 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038688 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.027464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5440 %
Double Excitation Contribution (+/-): 0.3879 % / 3.0681 %
||T1||/||T2|| : 5.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.919909 |
| 2 1 | 2 4 | 95 | | -0.236779 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.042908 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.090605 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.038513 |
| 1 1 2 1 | 47 21 1 4 | 202 186 | (-) 42012 | 0.038725 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.043304 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.074359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7645 %
Double Excitation Contribution (+/-): 0.2776 % / 1.9578 %
||T1||/||T2|| : 6.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.319343 |
| 1 2 | 2 1 | 157 | | 0.773705 |
| 1 2 | 3 1 | 158 | | 0.375132 |
| 1 2 | 4 1 | 159 | | -0.311158 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.034321 |
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.055702 |
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.036041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029903
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2199760421 5.9858525975
2 0.4175068367 11.3609389449
3 0.4484890924 12.2040090059
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.908574781100938
@@ 3 2 -112.711043986420577
@@ 3 3 -112.680061730812540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3630 %
Double Excitation Contribution : 5.6370 %
||T1||/||T2|| : 4.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.937580 |
| 3 1 | 2 5 | 126 | | 0.208230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.061617 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.101221 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.070265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.194281
Printed all double excitations greater than 0.047485
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8399 %
Double Excitation Contribution : 25.1601 %
||T1||/||T2|| : 1.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.366491 |
| 3 1 | 1 4 | 94 | | 0.720854 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.113861 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.149459 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.329984 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.180999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.173020
Printed all double excitations greater than 0.100320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8594 %
Double Excitation Contribution : 11.1406 %
||T1||/||T2|| : 2.8242
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.462541 |
| 1 3 | 2 1 | 173 | | 0.678468 |
| 1 3 | 3 1 | 174 | | 0.251078 |
| 1 3 | 4 1 | 175 | | -0.197657 |
| 3 1 | 1 4 | 94 | | 0.297835 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.080337 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.141536 |
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.074283 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.098292 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.106575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.188530
Printed all double excitations greater than 0.066755
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625502605 4.4232175914
2 0.3493427070 9.5060986220
3 0.4119756720 11.2104282952
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.966000562680435
@@ 3 2 -112.779208116130945
@@ 3 3 -112.716575151190582
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7370 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0392 %
||T1||/||T2|| : 8.8418
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.947993 |
| 3 1 | 2 5 | 126 | | 0.238010 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.027464 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.038688 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.023937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198733
Printed all double excitations greater than 0.022476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5440 %
Double Excitation Contribution (+/-): 0.3879 % / 3.0681 %
||T1||/||T2|| : 5.2854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.919909 |
| 3 1 | 2 4 | 95 | | -0.236779 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038513 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.090605 |
| 1 1 3 1 | 31 21 1 4 | 202 186 | (-) 42012 | 0.038725 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.042908 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.074359 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.043304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.196514
Printed all double excitations greater than 0.037181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7645 %
Double Excitation Contribution (+/-): 0.2776 % / 1.9578 %
||T1||/||T2|| : 6.6131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.319343 |
| 1 3 | 2 1 | 173 | | 0.773705 |
| 1 3 | 3 1 | 174 | | 0.375132 |
| 1 3 | 4 1 | 175 | | -0.311158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034321 |
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.036041 |
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.055702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.197752
Printed all double excitations greater than 0.029903
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1955067098 5.3200081951
2 0.1991822810 5.4200255749
3 0.5447405582 14.8231446239
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.933044113395852
@@ 4 2 -112.929368542207911
@@ 4 3 -112.583810264964640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1535 %
Double Excitation Contribution : 7.8465 %
||T1||/||T2|| : 3.4270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.659053 |
| 3 2 | 1 1 | 81 | | -0.659053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.102408 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.102408 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.102408 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.102408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191993
Printed all double excitations greater than 0.056023
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4301 %
Double Excitation Contribution : 10.5699 %
||T1||/||T2|| : 2.9087
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.649399 |
| 3 2 | 1 1 | 81 | | 0.649400 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.116016 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.116016 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.128347 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.128347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.189135
Printed all double excitations greater than 0.065023
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6564 %
Double Excitation Contribution : 8.3436 %
||T1||/||T2|| : 3.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 113 | | 0.652580 |
| 3 2 | 2 1 | 82 | | 0.652564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.105280 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.077997 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.077999 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.105282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.191475
Printed all double excitations greater than 0.057770
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1729422087 4.7059968866
2 0.1894791833 5.1559908567
3 0.5287610619 14.3883204112
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.955608614480852
@@ 4 2 -112.939071639856266
@@ 4 3 -112.599789761241865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1730 %
Double Excitation Contribution (+/-): 0.2348 % / 1.5922 %
||T1||/||T2|| : 7.3303
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.678826 |
| 3 2 | 1 1 | 81 | | 0.678818 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.036391 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.036390 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.046773 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.046773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.198165
Printed all double excitations greater than 0.027033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1560 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4594 %
Double Excitation Contribution (+/-): 0.2321 % / 2.3085 %
||T1||/||T2|| : 6.1936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.677934 |
| 3 2 | 1 1 | 81 | | 0.677922 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.043225 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.043226 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.060314 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.060313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197443
Printed all double excitations greater than 0.031878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.8201 %
Double Excitation Contribution (+/-): 7.3861 % / 91.7938 %
||T1||/||T2|| : 0.0909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.059704 |
| 3 2 | 1 1 | 81 | | 0.059700 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.241771 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.860022 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.201356 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.201349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.018112
Printed all double excitations greater than 0.199178
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.1285508231629677
Iter. 1: Coupled cluster CC3 energy : -113.1744682264374688
Iter. 2: Coupled cluster CC3 energy : -113.1684589410697868
Iter. 3: Coupled cluster CC3 energy : -113.1705523340436486
Iter. 4: Coupled cluster CC3 energy : -113.1717380429528816
Iter. 5: Coupled cluster CC3 energy : -113.1716765553874495
Iter. 6: Coupled cluster CC3 energy : -113.1717307916812416
Iter. 7: Coupled cluster CC3 energy : -113.1717463289969601
Iter. 8: Coupled cluster CC3 energy : -113.1717451657539186
Iter. 9: Coupled cluster CC3 energy : -113.1717455703310833
Iter. 10: Coupled cluster CC3 energy : -113.1717454195467241
Iter. 11: Coupled cluster CC3 energy : -113.1717455957779634
Iter. 12: Coupled cluster CC3 energy : -113.1717456735480027
Iter. 13: Coupled cluster CC3 energy : -113.1717456882818169
Iter. 14: Coupled cluster CC3 energy : -113.1717456972343712
CC3 energy converged to within 0.10D-07 is -113.171745697234
Final 2-norm of the CC vector function: 6.50239507D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.1285508232
Total CC3 energy: -113.1717456972
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.487561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070202535 5.6333076578
2 0.3230942120 8.7918407390
3 0.4685570157 12.7500849793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.964725443712751
@@ 1 2 -112.848651485225375
@@ 1 3 -112.703188681504685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2897 %
Double Excitation Contribution : 11.7103 %
||T1||/||T2|| : 2.7458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.645414 |
| 3 3 | 1 1 | 307 | | 0.645414 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.165415 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.089239 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165415 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.089239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.187925
Printed all double excitations greater than 0.068441
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0842 %
Double Excitation Contribution : 19.9158 %
||T1||/||T2|| : 2.0053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.233011 |
| 1 1 | 3 5 | 223 | | 0.216276 |
| 1 1 | 4 5 | 224 | | -0.216027 |
| 2 2 | 1 1 | 276 | | 0.537261 |
| 3 3 | 1 1 | 307 | | 0.537261 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.179713 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.093229 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.228129 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.179713 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.093229 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.105862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.178980
Printed all double excitations greater than 0.089254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.1127 %
Double Excitation Contribution : 18.8873 %
||T1||/||T2|| : 2.0723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.463124 |
| 1 1 | 2 5 | 222 | | -0.703596 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.149472 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.092149 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.149472 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.092149 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.091408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8829
Printed all single excitations greater than 0.180125
Printed all double excitations greater than 0.086919
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= 0.468557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207161 5.637137
2 0.322845 8.785048
3 0.468793 12.756505
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= 0.468793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207160 5.637119
2 0.322844 8.785020
3 0.468790 12.756417
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.702955978216309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3779 %
Double Excitation Contribution : 11.6221 %
||T1||/||T2|| : 2.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.645751 |
| 3 3 | 1 1 | 307 | | 0.645751 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.164501 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.088692 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.164501 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.088692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.188019
Printed all double excitations greater than 0.068182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5471 %
Double Excitation Contribution : 19.4529 %
||T1||/||T2|| : 2.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.232153 |
| 1 1 | 3 5 | 223 | | 0.215928 |
| 1 1 | 4 5 | 224 | | -0.215965 |
| 2 2 | 1 1 | 276 | | 0.539919 |
| 3 3 | 1 1 | 307 | | 0.539919 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.177662 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.091853 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.223327 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.177662 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.091853 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.179496
Printed all double excitations greater than 0.088211
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5569 %
Double Excitation Contribution : 18.4431 %
||T1||/||T2|| : 2.1029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.449996 |
| 1 1 | 2 5 | 222 | | -0.715169 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 125 125 | 64828 | 0.145493 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.090273 |
| 3 3 1 1 | 1 1 5 5 | 125 125 | 90479 | 0.145493 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.090273 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.091326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8837
Printed all single excitations greater than 0.180618
Printed all double excitations greater than 0.085891
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= 0.322844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208155 5.664189
2 0.321743 8.755077
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= 0.321743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208158 5.664259
2 0.321741 8.755018
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.850004708066663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9546 %
Double Excitation Contribution : 11.0454 %
||T1||/||T2|| : 2.8379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.647942 |
| 3 3 | 1 1 | 307 | | 0.647942 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.158491 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.085075 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.158491 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.085075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.188631
Printed all double excitations greater than 0.066469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1652 %
Double Excitation Contribution : 16.8348 %
||T1||/||T2|| : 2.2226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.227316 |
| 1 1 | 3 5 | 223 | | 0.213828 |
| 1 1 | 4 5 | 224 | | -0.215498 |
| 2 2 | 1 1 | 276 | | 0.554745 |
| 3 3 | 1 1 | 307 | | 0.554745 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.165164 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.083491 |
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.195325 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.165164 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.083491 |
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.106401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9366
Printed all single excitations greater than 0.182390
Printed all double excitations greater than 0.082060
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208850 5.683108
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208849 5.683069
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.962896748820128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3111 %
Double Excitation Contribution : 10.6889 %
||T1||/||T2|| : 2.8906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.649290 |
| 3 3 | 1 1 | 307 | | 0.649290 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.154724 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.082761 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.154724 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.082761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.189009
Printed all double excitations greater than 0.065388
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.409496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1617674372 4.4019158872
2 0.1861331236 5.0649399394
3 0.3990471870 10.8586263239
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -113.009978260002228
@@ 1 2 -112.985612573675638
@@ 1 3 -112.772698510212919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5953 %
Double Excitation Contribution (+/-): 1.5301 % / 0.8746 %
||T1||/||T2|| : 6.3706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.674120 |
| 3 3 | 1 1 | 307 | | 0.674120 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.197581
Printed all double excitations greater than 0.031014
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8861 %
Double Excitation Contribution (+/-): 0.2724 % / 2.8415 %
||T1||/||T2|| : 5.5780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.674600 |
| 3 3 | 1 1 | 307 | | 0.674600 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.124756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196861
Printed all double excitations greater than 0.035293
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5698 %
Double Excitation Contribution (+/-): 0.3965 % / 2.0337 %
||T1||/||T2|| : 6.3363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.278741 |
| 1 1 | 2 5 | 222 | | -0.775086 |
| 1 1 | 3 5 | 223 | | -0.375737 |
| 1 1 | 4 5 | 224 | | 0.360550 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.041716 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.041716 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.031658 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.031658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197555
Printed all double excitations greater than 0.031178
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= 0.399047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161732 4.400952
2 0.186142 5.065172
3 0.399159 10.861673
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= 0.399159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161733 4.400982
2 0.186143 5.065196
3 0.399158 10.861652
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.772587318663312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6094 %
Double Excitation Contribution (+/-): 1.5166 % / 0.8740 %
||T1||/||T2|| : 6.3899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.674174 |
| 3 3 | 1 1 | 307 | | 0.674174 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.096392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.197595
Printed all double excitations greater than 0.030923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9035 %
Double Excitation Contribution (+/-): 0.2721 % / 2.8244 %
||T1||/||T2|| : 5.5942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.674666 |
| 3 3 | 1 1 | 307 | | 0.674666 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.124218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196879
Printed all double excitations greater than 0.035194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5740 %
Double Excitation Contribution (+/-): 0.3955 % / 2.0305 %
||T1||/||T2|| : 6.3419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.278712 |
| 1 1 | 2 5 | 222 | | -0.775102 |
| 1 1 | 3 5 | 223 | | -0.375792 |
| 1 1 | 4 5 | 224 | | 0.360609 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | -0.041649 |
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | -0.041649 |
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.031631 |
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.031631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197559
Printed all double excitations greater than 0.031151
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= 0.186143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161222 4.387066
2 0.186382 5.071708
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= 0.186382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161223 4.387112
2 0.186383 5.071745
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.985362500757020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8300 %
Double Excitation Contribution (+/-): 1.3046 % / 0.8654 %
||T1||/||T2|| : 6.7144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.674991 |
| 3 3 | 1 1 | 307 | | 0.674991 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.087198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1829 %
Double Excitation Contribution (+/-): 0.2691 % / 2.5479 %
||T1||/||T2|| : 5.8735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.675722 |
| 3 3 | 1 1 | 307 | | 0.675722 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.115182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197163
Printed all double excitations greater than 0.033568
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161183 4.386011
Converged root to diff. 0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -113.010562768444103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8496 %
Double Excitation Contribution (+/-): 1.2860 % / 0.8645 %
||T1||/||T2|| : 6.7455
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.675062 |
| 3 3 | 1 1 | 307 | | 0.675062 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.086356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.029329
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.448489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2203609759 5.9963271814
2 0.3751433699 10.2081703724
3 0.4485826848 12.2065557871
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.951384721287624
@@ 2 2 -112.796602327324933
@@ 2 3 -112.723163012395020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6027 %
Double Excitation Contribution : 8.3973 %
||T1||/||T2|| : 3.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.928669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102991 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.138889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1708 %
Double Excitation Contribution : 57.8292 %
||T1||/||T2|| : 0.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.610246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.531141 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.268801 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.329207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.129878
Printed all double excitations greater than 0.152091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4672 %
Double Excitation Contribution : 20.5328 %
||T1||/||T2|| : 1.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.325234 |
| 1 2 | 2 1 | 157 | | 0.729806 |
| 1 2 | 3 1 | 158 | | 0.288723 |
| 1 2 | 4 1 | 159 | | -0.241327 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.144659 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.231698 |
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.114220 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.177765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.178289
Printed all double excitations greater than 0.090626
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= 0.448583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220360 5.996308
2 0.375140 10.208065
3 0.448582 12.206540
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.723163609594621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6027 %
Double Excitation Contribution : 8.3973 %
||T1||/||T2|| : 3.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.928669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.102991 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.138889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1705 %
Double Excitation Contribution : 57.8295 %
||T1||/||T2|| : 0.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.610246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.531141 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.268802 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.329209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.129878
Printed all double excitations greater than 0.152091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4674 %
Double Excitation Contribution : 20.5326 %
||T1||/||T2|| : 1.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 156 | | 0.325234 |
| 1 2 | 2 1 | 157 | | 0.729807 |
| 1 2 | 3 1 | 158 | | 0.288724 |
| 1 2 | 4 1 | 159 | | -0.241328 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.144659 |
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.231698 |
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.114220 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.177762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.178289
Printed all double excitations greater than 0.090626
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= 0.375140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220860 6.009897
2 0.377696 10.277642
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= 0.377696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220842 6.009416
2 0.377612 10.275352
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.794133451644825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7995 %
Double Excitation Contribution : 8.2005 %
||T1||/||T2|| : 3.3458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.929526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068473 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.100791 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.136693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.191624
Printed all double excitations greater than 0.057273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0835 %
Double Excitation Contribution : 56.9165 %
||T1||/||T2|| : 0.8700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.616013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.525713 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.262167 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.328407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.131276
Printed all double excitations greater than 0.150886
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221866 6.037283
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221860 6.037118
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.949885689675526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1459 %
Double Excitation Contribution : 7.8541 %
||T1||/||T2|| : 3.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.930995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068163 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096848 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.132670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056050
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1627812859 4.4295041121
2 0.3322375361 9.0406432434
3 0.3866550167 10.5214182173
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -113.008964411360807
@@ 2 2 -112.839508161148217
@@ 2 3 -112.785090680489660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9951 %
Double Excitation Contribution (+/-): 0.3574 % / 1.6476 %
||T1||/||T2|| : 6.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.944110 |
| 2 1 | 2 5 | 126 | | 0.220356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036974 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055692 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036835 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.032100 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7570 %
Double Excitation Contribution (+/-): 2.2479 % / 11.9951 %
||T1||/||T2|| : 2.4538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.859048 |
| 2 1 | 2 4 | 95 | | -0.213785 |
| 2 1 | 1 5 | 125 | | 0.218241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.129976 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.193166 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.079116 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.087258 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.203980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.185210
Printed all double excitations greater than 0.075480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9805 %
Double Excitation Contribution (+/-): 9.4401 % / 51.5794 %
||T1||/||T2|| : 0.7993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.225475 |
| 1 2 | 4 1 | 159 | | 0.130508 |
| 2 1 | 1 4 | 94 | | -0.510778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.429323 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.260020 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.166960 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.460255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.124869
Printed all double excitations greater than 0.156230
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= 0.386655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163003 4.435532
2 0.332817 9.056404
3 0.387622 10.547730
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= 0.387622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162996 4.435343
2 0.332796 9.055833
3 0.387587 10.546791
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.784158259464107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0083 %
Double Excitation Contribution (+/-): 0.3549 % / 1.6368 %
||T1||/||T2|| : 7.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.944225 |
| 2 1 | 2 5 | 126 | | 0.220588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036726 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.055417 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036580 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031986 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.039286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0393 %
Double Excitation Contribution (+/-): 2.1733 % / 11.7874 %
||T1||/||T2|| : 2.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.861181 |
| 2 1 | 2 4 | 95 | | -0.214282 |
| 2 1 | 1 5 | 125 | | 0.215443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.127579 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.190935 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.078250 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.086925 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.202141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.185515
Printed all double excitations greater than 0.074728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9894 %
Double Excitation Contribution (+/-): 9.4821 % / 51.5285 %
||T1||/||T2|| : 0.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 157 | | -0.232491 |
| 1 2 | 3 1 | 158 | | -0.125415 |
| 1 2 | 4 1 | 159 | | 0.133407 |
| 2 1 | 1 4 | 94 | | -0.506247 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.427630 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.260652 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.168401 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.461011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.124883
Printed all double excitations greater than 0.156219
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= 0.332796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163462 4.448038
2 0.333975 9.087920
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= 0.333975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163456 4.447853
2 0.333955 9.087383
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.837790517333488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0356 %
Double Excitation Contribution (+/-): 0.3500 % / 1.6143 %
||T1||/||T2|| : 7.0645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.944466 |
| 2 1 | 2 5 | 126 | | 0.221048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.036214 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.054833 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.036063 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031745 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6099 %
Double Excitation Contribution (+/-): 2.0265 % / 11.3637 %
||T1||/||T2|| : 2.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | -0.865417 |
| 2 1 | 2 4 | 95 | | -0.215295 |
| 2 1 | 1 5 | 125 | | 0.209795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.122736 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.186460 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.076473 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.086126 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.198236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.186129
Printed all double excitations greater than 0.073185
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164766 4.483506
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164761 4.483364
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -113.006985100678691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1096 %
Double Excitation Contribution (+/-): 0.3370 % / 1.5534 %
||T1||/||T2|| : 7.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.945103 |
| 2 1 | 2 5 | 126 | | 0.222300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.034860 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053284 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.034612 |
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.031041 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.037463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027498
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.448489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2203609759 5.9963271814
2 0.3751433699 10.2081703724
3 0.4485826848 12.2065557871
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.951384721287639
@@ 3 2 -112.796602327324948
@@ 3 3 -112.723163012395020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6027 %
Double Excitation Contribution : 8.3973 %
||T1||/||T2|| : 3.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.928669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.138889 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1708 %
Double Excitation Contribution : 57.8292 %
||T1||/||T2|| : 0.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.610246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.268801 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.531141 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.329207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.129878
Printed all double excitations greater than 0.152091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4672 %
Double Excitation Contribution : 20.5328 %
||T1||/||T2|| : 1.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.325234 |
| 1 3 | 2 1 | 173 | | 0.729806 |
| 1 3 | 3 1 | 174 | | 0.288723 |
| 1 3 | 4 1 | 175 | | -0.241327 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.144659 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.177765 |
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.114220 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.231698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.178289
Printed all double excitations greater than 0.090626
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= 0.448583
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220360 5.996308
2 0.375140 10.208065
3 0.448582 12.206540
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.723163609594607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6027 %
Double Excitation Contribution : 8.3973 %
||T1||/||T2|| : 3.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.928669 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068620 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.138889 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.102991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1705 %
Double Excitation Contribution : 57.8295 %
||T1||/||T2|| : 0.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.610246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.268802 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.531141 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.329209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9139
Printed all single excitations greater than 0.129878
Printed all double excitations greater than 0.152091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4674 %
Double Excitation Contribution : 20.5326 %
||T1||/||T2|| : 1.9673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 172 | | 0.325234 |
| 1 3 | 2 1 | 173 | | 0.729807 |
| 1 3 | 3 1 | 174 | | 0.288724 |
| 1 3 | 4 1 | 175 | | -0.241328 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.144659 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.177762 |
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | -0.114220 |
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | -0.231698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.178289
Printed all double excitations greater than 0.090626
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= 0.375140
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220860 6.009897
2 0.377696 10.277642
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= 0.377696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220842 6.009416
2 0.377612 10.275352
Converged root to diff. 0.000084 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.794133451644825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7995 %
Double Excitation Contribution : 8.2005 %
||T1||/||T2|| : 3.3458
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.929526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068473 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.136693 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.100791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.191624
Printed all double excitations greater than 0.057273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0835 %
Double Excitation Contribution : 56.9165 %
||T1||/||T2|| : 0.8700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.616013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.262167 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.525713 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.328407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.131276
Printed all double excitations greater than 0.150886
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221866 6.037283
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221860 6.037118
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.949885689675526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1459 %
Double Excitation Contribution : 7.8541 %
||T1||/||T2|| : 3.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.930995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 27 30 5 3 | 151 140 | 31565 | 0.068163 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.132670 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191985
Printed all double excitations greater than 0.056050
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.411976
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1627812859 4.4295041121
2 0.3322375361 9.0406432434
3 0.3866550167 10.5214182173
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -113.008964411360807
@@ 3 2 -112.839508161148231
@@ 3 3 -112.785090680489674
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9951 %
Double Excitation Contribution (+/-): 0.3574 % / 1.6476 %
||T1||/||T2|| : 6.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.944110 |
| 3 1 | 2 5 | 126 | | 0.220356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036835 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.055692 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039510 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036974 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.032100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7570 %
Double Excitation Contribution (+/-): 2.2479 % / 11.9951 %
||T1||/||T2|| : 2.4538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.859048 |
| 3 1 | 2 4 | 95 | | -0.213785 |
| 3 1 | 1 5 | 125 | | 0.218241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.079116 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.193166 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.129976 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.203980 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.087258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.185210
Printed all double excitations greater than 0.075480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9805 %
Double Excitation Contribution (+/-): 9.4401 % / 51.5794 %
||T1||/||T2|| : 0.7993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.225475 |
| 1 3 | 4 1 | 175 | | 0.130508 |
| 3 1 | 1 4 | 94 | | -0.510778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.429323 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.260020 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.460255 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.166960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.124869
Printed all double excitations greater than 0.156230
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= 0.386655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163003 4.435532
2 0.332817 9.056404
3 0.387622 10.547730
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= 0.387622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162996 4.435343
2 0.332796 9.055833
3 0.387587 10.546791
Converged root to diff. 0.000035 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.784158259464121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0083 %
Double Excitation Contribution (+/-): 0.3549 % / 1.6368 %
||T1||/||T2|| : 7.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.944225 |
| 3 1 | 2 5 | 126 | | 0.220588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036580 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.055417 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.039286 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036726 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.197998
Printed all double excitations greater than 0.028225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0393 %
Double Excitation Contribution (+/-): 2.1733 % / 11.7874 %
||T1||/||T2|| : 2.4825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.861181 |
| 3 1 | 2 4 | 95 | | -0.214282 |
| 3 1 | 1 5 | 125 | | 0.215443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.078250 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.190935 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.127579 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.202141 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.086925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.185515
Printed all double excitations greater than 0.074728
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.9894 %
Double Excitation Contribution (+/-): 9.4821 % / 51.5285 %
||T1||/||T2|| : 0.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 173 | | -0.232491 |
| 1 3 | 3 1 | 174 | | -0.125415 |
| 1 3 | 4 1 | 175 | | 0.133407 |
| 3 1 | 1 4 | 94 | | -0.506247 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.427630 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.260652 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.461011 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.168401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9141
Printed all single excitations greater than 0.124883
Printed all double excitations greater than 0.156219
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= 0.332796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163462 4.448038
2 0.333975 9.087920
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= 0.333975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.163456 4.447853
2 0.333955 9.087383
Converged root to diff. 0.000020 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.837790517333502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0356 %
Double Excitation Contribution (+/-): 0.3500 % / 1.6143 %
||T1||/||T2|| : 7.0645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.944466 |
| 3 1 | 2 5 | 126 | | 0.221048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.036063 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.054833 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038817 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.036214 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198026
Printed all double excitations greater than 0.028031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6099 %
Double Excitation Contribution (+/-): 2.0265 % / 11.3637 %
||T1||/||T2|| : 2.5433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | -0.865417 |
| 3 1 | 2 4 | 95 | | -0.215295 |
| 3 1 | 1 5 | 125 | | 0.209795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.076473 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.186460 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.122736 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.198236 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.086126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.186129
Printed all double excitations greater than 0.073185
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.163456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164766 4.483506
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.164766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.164761 4.483364
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -113.006985100678705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1096 %
Double Excitation Contribution (+/-): 0.3370 % / 1.5534 %
||T1||/||T2|| : 7.2041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.945103 |
| 3 1 | 2 5 | 126 | | 0.222300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.034612 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.053284 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.037463 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.034860 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.031041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027498
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.544741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2035984726 5.5401962630
2 0.2065747564 5.6211850657
3 0.4672496926 12.7145109064
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.968147224613844
@@ 4 2 -112.965170940787829
@@ 4 3 -112.704496004667305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9343 %
Double Excitation Contribution : 14.0657 %
||T1||/||T2|| : 2.4717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.636407 |
| 3 2 | 1 1 | 81 | | -0.636407 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.149669 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.149669 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.149669 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.149669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.185401
Printed all double excitations greater than 0.075009
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0713 %
Double Excitation Contribution : 16.9287 %
||T1||/||T2|| : 2.2152
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.626008 |
| 3 2 | 1 1 | 81 | | 0.626008 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156886 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.156886 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.170314 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.170314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.182287
Printed all double excitations greater than 0.082289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5034 %
Double Excitation Contribution : 98.4966 %
||T1||/||T2|| : 0.1235
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.040152 |
| 3 2 | 1 1 | 81 | | 0.040152 |
| 4 1 | 1 5 | 65 | | -0.098012 |
| 4 1 | 3 5 | 67 | | -0.035845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.913358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9211
Printed all single excitations greater than 0.024523
Printed all double excitations greater than 0.198491
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= 0.467250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203994 5.550948
2 0.207170 5.637384
3 0.471029 12.817360
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= 0.471029
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203972 5.550365
2 0.207140 5.636573
3 0.470852 12.812546
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= 0.470852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.203974 5.550408
2 0.207142 5.636622
3 0.470861 12.812772
Converged root to diff. -0.000008 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.700884964429505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4970 %
Double Excitation Contribution : 13.5030 %
||T1||/||T2|| : 2.5310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.638547 |
| 3 2 | 1 1 | 81 | | -0.638547 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.145699 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.145699 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.145699 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.145699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.186008
Printed all double excitations greater than 0.073493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6225 %
Double Excitation Contribution : 16.3775 %
||T1||/||T2|| : 2.2596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.628138 |
| 3 2 | 1 1 | 81 | | 0.628138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.153415 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.153415 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.166830 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.166830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.182891
Printed all double excitations greater than 0.080938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5324 %
Double Excitation Contribution : 98.4676 %
||T1||/||T2|| : 0.1248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.039240 |
| 3 2 | 1 1 | 81 | | 0.039240 |
| 4 1 | 1 5 | 65 | | -0.100057 |
| 4 1 | 3 5 | 67 | | -0.036251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.913062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9209
Printed all single excitations greater than 0.024758
Printed all double excitations greater than 0.198462
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= 0.207142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205200 5.583777
2 0.208856 5.683260
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= 0.208856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205189 5.583466
2 0.208844 5.682934
Converged root to diff. 0.000012 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.962901699262090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9023 %
Double Excitation Contribution : 12.0977 %
||T1||/||T2|| : 2.6956
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.643858 |
| 3 2 | 1 1 | 81 | | -0.643858 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.135430 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.135430 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135430 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.135430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.187512
Printed all double excitations greater than 0.069564
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0411 %
Double Excitation Contribution : 14.9589 %
||T1||/||T2|| : 2.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.633580 |
| 3 2 | 1 1 | 81 | | 0.633580 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.144288 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.144288 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.157613 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.157613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.184435
Printed all double excitations greater than 0.077353
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.205189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.205208 5.584000
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.966537478373240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9150 %
Double Excitation Contribution : 12.0850 %
||T1||/||T2|| : 2.6972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.643905 |
| 3 2 | 1 1 | 81 | | -0.643905 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.135341 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.135341 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.135341 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.135341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.187526
Printed all double excitations greater than 0.069527
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.528761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1860944508 5.0638875994
2 0.1985785930 5.4035983902
3 0.4212532025 11.4628827438
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.985651246458701
@@ 4 2 -112.973167104225197
@@ 4 3 -112.750492494700978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6510 %
Double Excitation Contribution (+/-): 0.2739 % / 3.0751 %
||T1||/||T2|| : 5.3721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.673705 |
| 3 2 | 1 1 | 81 | | 0.673705 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.058448 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.058448 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.073572 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.073572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.196623
Printed all double excitations greater than 0.036600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6531 %
Double Excitation Contribution (+/-): 0.2882 % / 4.0587 %
||T1||/||T2|| : 4.6909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.671750 |
| 3 2 | 1 1 | 81 | | 0.671750 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.064062 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.064062 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.086110 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.195605
Printed all double excitations greater than 0.041699
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1699 %
Double Excitation Contribution (+/-): 7.3939 % / 91.4362 %
||T1||/||T2|| : 0.1088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.074258 |
| 3 2 | 1 1 | 81 | | 0.074258 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243042 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.864911 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.207684 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.207684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.021632
Printed all double excitations greater than 0.198827
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= 0.421253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186129 5.064825
2 0.199092 5.417571
3 0.426692 11.610889
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= 0.426692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186123 5.064676
2 0.199065 5.416843
3 0.426431 11.603791
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= 0.426431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186121 5.064618
2 0.199063 5.416793
3 0.426444 11.604133
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.745301639877766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8570 %
Double Excitation Contribution (+/-): 0.2727 % / 2.8703 %
||T1||/||T2|| : 5.5513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.674491 |
| 3 2 | 1 1 | 81 | | 0.674491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.055344 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.055344 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.070326 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.070326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196832
Printed all double excitations greater than 0.035457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8852 %
Double Excitation Contribution (+/-): 0.2852 % / 3.8296 %
||T1||/||T2|| : 4.8273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.672641 |
| 3 2 | 1 1 | 81 | | 0.672641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.061087 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.061087 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.083057 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.083057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1306 %
Double Excitation Contribution (+/-): 7.4281 % / 91.4413 %
||T1||/||T2|| : 0.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.072993 |
| 3 2 | 1 1 | 81 | | 0.072993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.199605 |
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | 0.243636 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.864699 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.207522 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.207522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.021266
Printed all double excitations greater than 0.198866
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= 0.199063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186364 5.071227
2 0.200064 5.444030
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= 0.200064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186370 5.071384
2 0.200070 5.444168
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.971676195160043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1693 %
Double Excitation Contribution (+/-): 0.2693 % / 2.5614 %
||T1||/||T2|| : 5.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.675670 |
| 3 2 | 1 1 | 81 | | 0.675670 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050482 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.050482 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065154 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.065154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2471 %
Double Excitation Contribution (+/-): 0.2792 % / 3.4736 %
||T1||/||T2|| : 5.0642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.674020 |
| 3 2 | 1 1 | 81 | | 0.674020 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.056375 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.056375 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.078077 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.078077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038745
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186370
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186380 5.071661
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.985365596418276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1821 %
Double Excitation Contribution (+/-): 0.2690 % / 2.5490 %
||T1||/||T2|| : 5.8726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.675718 |
| 3 2 | 1 1 | 81 | | 0.675718 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.050276 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.050276 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.064947 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.064947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033573
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6408650119
Total MP2 energy: -113.1448463536
Total CC2 energy: -113.1799721625
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2360465 | 6.42315 | 51806.215 | 93.41 |
| ^1A1 | 2 | 0.2965701 | 8.07008 | 65089.612 | 88.92 |
| ^1A1 | 3 | 0.4732229 | 12.87705 | 103860.432 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1771899 | 4.82158 | 38888.692 | 98.26 |
| ^3A1 | 2 | 0.2033214 | 5.53266 | 44623.899 | 97.96 |
| ^3A1 | 3 | 0.4134176 | 11.24967 | 90734.676 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2313619 | 6.29568 | 50778.061 | 93.84 |
| ^1B1 | 2 | 0.4382579 | 11.92560 | 96186.489 | 88.63 |
| ^1B1 | 3 | 0.4638801 | 12.62282 | 101809.923 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1785100 | 4.85751 | 39178.426 | 98.69 |
| ^3B1 | 2 | 0.3584644 | 9.75431 | 78673.844 | 97.10 |
| ^3B1 | 3 | 0.4388377 | 11.94138 | 96313.735 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2313619 | 6.29568 | 50778.061 | 93.84 |
| ^1B2 | 2 | 0.4382579 | 11.92560 | 96186.489 | 88.63 |
| ^1B2 | 3 | 0.4638801 | 12.62282 | 101809.923 | 92.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1785100 | 4.85751 | 39178.426 | 98.69 |
| ^3B2 | 2 | 0.3584644 | 9.75431 | 78673.844 | 97.10 |
| ^3B2 | 3 | 0.4388377 | 11.94138 | 96313.735 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2252718 | 6.12996 | 49441.445 | 92.35 |
| ^1A2 | 2 | 0.2360465 | 6.42315 | 51806.208 | 91.01 |
| ^1A2 | 3 | 0.5422270 | 14.75475 | 119005.076 | 90.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2033184 | 5.53257 | 44623.220 | 97.96 |
| ^3A2 | 2 | 0.2238082 | 6.09013 | 49120.213 | 97.50 |
| ^3A2 | 3 | 0.5429492 | 14.77440 | 119163.574 | 96.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9439256757
2 ^1A1 -112.8834020639
3 ^1A1 -112.7067492127
1 ^3A1 -113.0027822409
2 ^3A1 -112.9766507177
3 ^3A1 -112.7665545539
1 ^1B1 -112.9486102932
2 ^1B1 -112.7417142680
3 ^1B1 -112.7160920176
1 ^3B1 -113.0014621185
2 ^3B1 -112.8215077513
3 ^3B1 -112.7411344919
1 ^1B2 -112.9486102932
2 ^1B2 -112.7417142680
3 ^1B2 -112.7160920176
1 ^3B2 -113.0014621185
2 ^3B2 -112.8215077513
3 ^3B2 -112.7411344919
1 ^1A2 -112.9547003629
2 ^1A2 -112.9439257080
3 ^1A2 -112.6377451366
1 ^3A2 -112.9766538084
2 ^3A2 -112.9561640036
3 ^3A2 -112.6370229662
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.1799721625
Total CCSD energy: -113.1285508232
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1991821 | 5.42002 | 43715.421 | 92.33 |
| ^1A1 | 2 | 0.3247825 | 8.83778 | 71281.509 | 91.81 |
| ^1A1 | 3 | 0.4875610 | 13.26721 | 107007.270 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1452541 | 3.95256 | 31879.585 | 98.55 |
| ^3A1 | 2 | 0.1729417 | 4.70598 | 37956.317 | 98.17 |
| ^3A1 | 3 | 0.4094962 | 11.14296 | 89874.030 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2199760 | 5.98585 | 48279.160 | 94.36 |
| ^1B1 | 2 | 0.4175068 | 11.36094 | 91632.158 | 74.84 |
| ^1B1 | 3 | 0.4484891 | 12.20401 | 98431.977 | 88.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1625503 | 4.42322 | 35675.658 | 98.74 |
| ^3B1 | 2 | 0.3493427 | 9.50610 | 76671.861 | 96.54 |
| ^3B1 | 3 | 0.4119757 | 11.21043 | 90418.208 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2199760 | 5.98585 | 48279.160 | 94.36 |
| ^1B2 | 2 | 0.4175068 | 11.36094 | 91632.158 | 74.84 |
| ^1B2 | 3 | 0.4484891 | 12.20401 | 98431.977 | 88.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1625503 | 4.42322 | 35675.658 | 98.74 |
| ^3B2 | 2 | 0.3493427 | 9.50610 | 76671.861 | 96.54 |
| ^3B2 | 3 | 0.4119757 | 11.21043 | 90418.208 | 97.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1955067 | 5.32001 | 42908.763 | 92.15 |
| ^1A2 | 2 | 0.1991823 | 5.42003 | 43715.457 | 89.43 |
| ^1A2 | 3 | 0.5447406 | 14.82314 | 119556.732 | 91.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1729422 | 4.70600 | 37956.427 | 98.17 |
| ^3A2 | 2 | 0.1894792 | 5.15599 | 41585.874 | 97.46 |
| ^3A2 | 3 | 0.5287611 | 14.38832 | 116049.638 | 0.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9293687092
2 ^1A1 -112.8037683668
3 ^1A1 -112.6409898199
1 ^3A1 -112.9832967433
2 ^3A1 -112.9556091175
3 ^3A1 -112.7190546070
1 ^1B1 -112.9085747811
2 ^1B1 -112.7110439864
3 ^1B1 -112.6800617308
1 ^3B1 -112.9660005627
2 ^3B1 -112.7792081161
3 ^3B1 -112.7165751512
1 ^1B2 -112.9085747811
2 ^1B2 -112.7110439864
3 ^1B2 -112.6800617308
1 ^3B2 -112.9660005627
2 ^3B2 -112.7792081161
3 ^3B2 -112.7165751512
1 ^1A2 -112.9330441134
2 ^1A2 -112.9293685422
3 ^1A2 -112.5838102650
1 ^3A2 -112.9556086145
2 ^3A2 -112.9390716399
3 ^3A2 -112.5997897612
Total SCF energy: -112.6408650119
Total RSTAR energy: -113.1285508232
Total CC3 energy: -113.1717456972
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2088489 | 5.68307 | 45837.046 | 89.31 |
| ^1A1 | 2 | 0.3217410 | 8.75502 | 70613.984 | 83.17 |
| ^1A1 | 3 | 0.4687897 | 12.75642 | 102887.450 | 81.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1611829 | 4.38601 | 35375.564 | 97.85 |
| ^3A1 | 2 | 0.1863832 | 5.07174 | 40906.383 | 97.18 |
| ^3A1 | 3 | 0.3991584 | 10.86165 | 87605.137 | 97.57 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2218600 | 6.03712 | 48692.643 | 92.15 |
| ^1B1 | 2 | 0.3776122 | 10.27535 | 82876.308 | 43.08 |
| ^1B1 | 3 | 0.4485821 | 12.20654 | 98452.387 | 79.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1647606 | 4.48336 | 36160.771 | 98.11 |
| ^3B1 | 2 | 0.3339552 | 9.08738 | 73294.689 | 86.61 |
| ^3B1 | 3 | 0.3875874 | 10.54679 | 85065.609 | 38.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2218600 | 6.03712 | 48692.643 | 92.15 |
| ^1B2 | 2 | 0.3776122 | 10.27535 | 82876.308 | 43.08 |
| ^1B2 | 3 | 0.4485821 | 12.20654 | 98452.387 | 79.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1647606 | 4.48336 | 36160.771 | 98.11 |
| ^3B2 | 2 | 0.3339552 | 9.08738 | 73294.689 | 86.61 |
| ^3B2 | 3 | 0.3875874 | 10.54679 | 85065.609 | 38.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2052082 | 5.58400 | 45037.998 | 87.91 |
| ^1A2 | 2 | 0.2088440 | 5.68293 | 45835.959 | 85.04 |
| ^1A2 | 3 | 0.4708607 | 12.81277 | 103341.985 | 1.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1863801 | 5.07166 | 40905.704 | 97.18 |
| ^3A2 | 2 | 0.2000695 | 5.44417 | 43910.180 | 96.25 |
| ^3A2 | 3 | 0.4264441 | 11.60413 | 93593.651 | 1.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.9628967488
2 ^1A1 -112.8500047081
3 ^1A1 -112.7029559782
1 ^3A1 -113.0105627684
2 ^3A1 -112.9853625008
3 ^3A1 -112.7725873187
1 ^1B1 -112.9498856897
2 ^1B1 -112.7941334516
3 ^1B1 -112.7231636096
1 ^3B1 -113.0069851007
2 ^3B1 -112.8377905173
3 ^3B1 -112.7841582595
1 ^1B2 -112.9498856897
2 ^1B2 -112.7941334516
3 ^1B2 -112.7231636096
1 ^3B2 -113.0069851007
2 ^3B2 -112.8377905173
3 ^3B2 -112.7841582595
1 ^1A2 -112.9665374784
2 ^1A2 -112.9629016993
3 ^1A2 -112.7008849644
1 ^3A2 -112.9853655964
2 ^3A2 -112.9716761952
3 ^3A2 -112.7453016399
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 118178.588 29725.391
Date and time (Linux) : Wed Jan 22 22:23:26 2020
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 32 hours 49 minutes 45 seconds
Total wall time used in DALTON: 8 hours 15 minutes 27 seconds
Date and time (Linux) : Wed Jan 22 22:23:26 2020
Host name : nazare066.cluster
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