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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-23.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 15:26:24 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.98589333 Isotope 1
6 : 0.00000000 0.00000000 -1.31410667 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3141066690
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9858933310
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.156451 0.000000 1.000000 0.000000
IC 10.156451 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 49759.41 MHz ( 1.659795 cm-1)
@ Nuclear repulsion energy : 20.869565217391 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00250663 0.00637123 0.02125213
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 4.28 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.684579 -11.345678 -1.539720 -0.800524 -0.471556
-0.162842
Huckel EWMO eigenvalues for symmetry : 2
-0.700707 -0.322393
Huckel EWMO eigenvalues for symmetry : 3
-0.700707 -0.322393
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:26:25 2020
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.17 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -112.520769536 2.33D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005896
@ MULPOP C 0.42; O -0.42;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.747335115 5.28D-01 -2.27D-01 5 1 1 0
Virial theorem: -V/T = 2.004843
@ MULPOP C 0.24; O -0.24;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.759351908 2.54D-01 -1.20D-02 5 1 1 0
Virial theorem: -V/T = 2.002580
@ MULPOP C 0.34; O -0.34;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.761988982 1.00D-01 -2.64D-03 5 1 1 0
Virial theorem: -V/T = 2.005617
@ MULPOP C 0.26; O -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.762567496 1.41D-02 -5.79D-04 5 1 1 0
Virial theorem: -V/T = 2.004634
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 6 -112.762594450 5.41D-03 -2.70D-05 5 1 1 0
Virial theorem: -V/T = 2.004663
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 7 -112.762597158 8.25D-04 -2.71D-06 5 1 1 0
Virial theorem: -V/T = 2.004680
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 8 -112.762597258 1.75D-04 -9.97D-08 5 1 1 0
Virial theorem: -V/T = 2.004682
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 9 -112.762597261 1.46D-05 -3.37D-09 5 1 1 0
Virial theorem: -V/T = 2.004682
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 10 -112.762597261 1.89D-06 -3.02D-11 5 1 1 0
Virial theorem: -V/T = 2.004682
@ MULPOP C 0.27; O -0.27;
-----------------------------------------------------------------------------
@ 11 -112.762597261 3.78D-07 -3.69D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.762597261489 3.78D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.66629598 -11.39897466 -1.46211772 -0.79728904 -0.56268904
0.19529489 0.21769534 0.42343571 0.55965687 0.60965138
0.72121533 0.82375306 1.01711822 1.20954075 1.29092750
1.60892144 1.71807108 1.88056467 2.03464722 2.11132061
2.12548482 2.53129817 3.02428627 3.51537535 3.73822312
2 B1 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529
0.98106869 1.58617165 1.85371893 1.86090200 2.05670755
2.28703437 2.77677856 3.42043294 3.91854993 4.05852278
4.35054113 4.97876818 5.17887484 6.17891193 6.20955909
6.41648986
3 B2 -0.60371871 0.09792492 0.28822701 0.56861755 0.74561529
0.98106869 1.58617165 1.85371893 1.86090200 2.05670755
2.28703437 2.77677856 3.42043294 3.91854993 4.05852278
4.35054113 4.97876818 5.17887484 6.17891193 6.20955909
6.41648986
4 A2 0.55965687 1.29092750 1.71807108 2.11132061 3.73822312
3.84036809 4.20048918 5.04128307 5.92252672 6.23864281
7.39954000 9.28224597 10.17872813 11.80652560 12.12110790
21.62224593
E(LUMO) : 0.09792492 au (symmetry 2)
- E(HOMO) : -0.56268904 au (symmetry 1)
------------------------------------------
gap : 0.66061396 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.500 0.913
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.762597261489
@ Nuclear repulsion: 20.869565217391
@ Electronic energy: -133.632162478880
@ Final gradient norm: 0.000000378291
Date and time (Linux) : Wed Jan 22 15:26:26 2020
Host name : nazare040.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0024 -0.0107 -0.0051 0.0005 0.0114 -0.0028
2 C :s 0.0004 0.0100 0.3986 0.6298 0.5702 -0.1723 0.2830
3 C :s 0.0004 0.0037 0.0120 0.0202 -0.0349 -1.1879 0.8399
4 C :s -0.0034 -0.0126 -0.1146 -0.0506 0.1309 0.8632 1.2320
5 C :s -0.0002 -0.0058 -0.0903 -0.1370 0.2094 6.2959 -1.8125
6 C :pz 0.0003 0.0165 0.2989 0.1447 -0.7127 0.1647 -0.0924
7 C :pz -0.0007 -0.0085 -0.0073 -0.0031 0.0023 -0.1196 0.1410
8 C :pz -0.0005 -0.0107 -0.1156 -0.0544 0.1470 1.3505 0.1940
9 C :pz -0.0001 -0.0041 -0.0683 -0.0591 0.1155 1.3722 2.2552
10 C :dxx -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260
11 C :dyy -0.0001 -0.0008 -0.0032 -0.0010 0.0050 0.0171 -0.0260
12 C :dzz 0.0003 -0.0014 0.0087 0.0069 -0.0036 0.0184 -0.0053
13 C :dxx 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417
14 C :dyy 0.0007 0.0021 0.0003 0.0016 -0.0085 -0.2357 0.2417
15 C :dzz -0.0015 0.0055 0.0027 -0.0026 -0.0186 -0.2163 0.1697
16 C :dxx 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699
17 C :dyy 0.0001 0.0008 -0.0027 0.0063 -0.0058 -0.7975 0.5699
18 C :dzz -0.0001 0.0007 0.0035 0.0073 -0.0040 -0.4377 1.0849
21 C :fzzz 0.0000 0.0003 0.0025 0.0015 -0.0014 -0.0010 0.0136
22 C :fxxz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514
23 C :fyyz -0.0002 0.0004 0.0018 -0.0003 -0.0056 -0.0820 0.0514
24 C :fzzz -0.0002 0.0006 0.0044 0.0009 -0.0045 -0.0295 0.1165
26 C :g500 -0.0001 -0.0004 -0.0007 -0.0001 0.0017 0.0069 -0.0193
31 O :s 1.0019 -0.0002 -0.0093 0.0005 0.0001 -0.0284 -0.0221
32 O :s 0.0075 0.0008 0.8221 -0.4497 -0.0194 -0.3043 -0.2292
33 O :s 0.0003 -0.0006 0.0087 -0.0023 -0.0002 0.3623 0.3444
34 O :s -0.0021 -0.0003 -0.0278 -0.0279 0.0090 0.1710 0.0639
35 O :s -0.0030 0.0015 -0.0722 -0.0885 -0.0388 -4.8110 -5.0549
36 O :pz -0.0095 -0.0006 -0.1989 -0.6757 0.4505 -0.0323 0.0765
37 O :pz 0.0068 0.0000 0.0089 0.0060 -0.0035 -0.0401 -0.1122
38 O :pz -0.0015 -0.0017 -0.0178 0.0313 -0.0028 0.3691 0.7304
39 O :pz 0.0021 -0.0003 0.0339 0.0459 0.0154 0.9240 1.2342
40 O :dxx -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099
41 O :dyy -0.0007 -0.0000 0.0012 -0.0023 0.0008 0.0113 0.0099
43 O :dxx 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185
44 O :dyy 0.0012 -0.0001 -0.0036 -0.0015 0.0015 0.0236 0.0185
45 O :dzz 0.0017 -0.0002 0.0042 0.0096 -0.0043 0.0363 0.0535
46 O :dxx 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170
47 O :dyy 0.0003 -0.0003 0.0035 -0.0057 0.0058 0.3546 0.3170
48 O :dzz 0.0011 0.0003 0.0175 0.0096 -0.0093 0.2002 0.1493
52 O :fxxz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497
53 O :fyyz 0.0005 0.0003 0.0037 -0.0003 -0.0009 -0.0089 -0.0497
54 O :fzzz 0.0004 -0.0000 0.0012 -0.0023 0.0017 -0.0002 -0.0293
Orbital 8 9 10 11 12 13 14
1 C :s 0.0066 0.0000 -0.0055 -0.0058 0.0566 -0.0049 -0.0066
2 C :s 0.1135 0.0000 0.2163 -0.0845 0.9072 -0.3088 -0.0944
3 C :s -0.0059 0.0000 0.8259 0.1713 -3.6975 0.5116 -0.0410
4 C :s 4.6616 -0.0000 -0.9093 -2.6150 1.9288 -2.0767 8.6133
5 C :s -0.4614 -0.0000 -3.1447 -4.3537 6.3404 -1.5518 1.1498
6 C :pz 0.0998 -0.0000 0.5059 -0.0694 -0.2454 -1.1377 -0.6860
7 C :pz -1.1077 -0.0000 -0.7303 0.7597 0.2281 -0.2877 -5.3481
8 C :pz 7.9317 0.0000 2.4693 -4.5900 -1.8529 0.0999 27.8960
9 C :pz -0.1476 0.0000 -1.9010 -2.1191 -0.6060 -1.4062 1.0045
10 C :dxx 0.0071 -0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149
11 C :dyy 0.0071 0.2030 0.0305 -0.0006 0.0604 0.0610 -0.0149
12 C :dzz -0.0209 -0.0000 -0.0675 -0.0134 0.0463 -0.1283 0.0749
13 C :dxx -0.0887 1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839
14 C :dyy -0.0887 -1.0508 -0.0004 0.0512 -0.7541 -0.3114 0.0839
15 C :dzz 0.3706 0.0000 0.3687 -0.0805 -0.8202 0.8819 -0.1539
16 C :dxx 0.2907 -0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981
17 C :dyy 0.2907 0.6489 0.7989 -0.0887 -2.1347 0.4952 0.4981
18 C :dzz 1.4471 0.0000 -0.4699 -0.4538 -2.5685 -1.5810 3.9114
19 C :fxxz -0.0223 0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975
20 C :fyyz -0.0223 -0.0005 -0.0196 0.0209 -0.0026 -0.0178 -0.0975
21 C :fzzz -0.0034 -0.0000 -0.0190 -0.0010 -0.0168 -0.0085 -0.0553
22 C :fxxz -0.6038 -0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425
23 C :fyyz -0.6038 0.0091 -0.2857 0.3462 0.0879 -0.1293 -2.4425
24 C :fzzz -0.4295 -0.0000 -0.4248 0.2999 0.0414 -0.3309 -2.0728
25 C :g500 0.0038 -0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109
26 C :g500 0.0077 -0.0000 0.0290 -0.0019 0.0296 0.0659 -0.0218
27 C :g500 -0.0109 -0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162
28 C :g500 0.0038 0.0977 0.0145 -0.0010 0.0148 0.0330 -0.0109
29 C :g500 -0.0109 0.0983 -0.0097 0.0008 0.0285 -0.0258 0.0162
30 C :g500 0.0000 -0.0000 -0.0371 -0.0049 0.0069 -0.0894 0.0809
31 O :s 0.0306 0.0000 0.0064 0.1315 0.0049 0.0011 0.0179
32 O :s -0.0077 0.0000 -0.2520 0.1602 -0.0295 0.1946 0.2041
33 O :s 0.0153 0.0000 -0.2042 -1.7454 -0.2466 -0.1012 0.5677
34 O :s -1.0500 0.0000 0.3480 -2.2393 -0.0596 0.9737 -1.2248
35 O :s -5.0274 -0.0000 3.1007 17.2851 4.6215 4.5870 -17.7776
36 O :pz -0.2061 0.0000 0.3945 -0.0351 0.1451 -0.6898 0.3742
37 O :pz -0.0072 -0.0000 0.2930 0.0051 0.0980 0.8179 -0.8838
38 O :pz 0.6728 -0.0000 -1.5473 -0.3414 -0.6410 -4.1083 5.2139
39 O :pz 3.8391 0.0000 0.2556 -3.4233 -1.7457 0.3016 5.1764
40 O :dxx -0.0059 -0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088
41 O :dyy -0.0059 0.0040 -0.0071 -0.0544 -0.0070 0.0037 0.0088
42 O :dzz -0.0231 0.0000 0.0014 -0.0481 0.0082 -0.0010 -0.0339
43 O :dxx -0.0171 0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397
44 O :dyy -0.0171 -0.0034 -0.0159 -0.1130 -0.0116 -0.0103 0.0397
45 O :dzz 0.0758 0.0000 -0.0152 -0.1700 -0.0584 0.0056 0.0857
46 O :dxx -0.0344 -0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134
47 O :dyy -0.0344 0.0210 -0.1596 -1.7247 -0.2298 0.0652 0.4134
48 O :dzz -0.5871 0.0000 -0.0162 -1.4726 -0.0102 -0.1187 -0.3482
49 O :fxxz 0.0052 0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166
50 O :fyyz 0.0052 -0.0008 0.0054 0.0011 0.0033 0.0190 -0.0166
52 O :fxxz 0.0149 0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893
53 O :fyyz 0.0149 -0.0002 0.1092 0.0206 0.0655 0.3379 -0.3893
54 O :fzzz 0.0859 -0.0000 0.1174 -0.0163 0.0161 0.3745 -0.2654
55 O :g500 0.0008 -0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083
56 O :g500 0.0015 0.0000 -0.0053 -0.0395 -0.0073 -0.0023 0.0166
57 O :g500 -0.0085 -0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126
58 O :g500 0.0008 0.0011 -0.0026 -0.0198 -0.0036 -0.0011 0.0083
59 O :g500 -0.0085 0.0009 -0.0009 -0.0352 -0.0014 0.0064 -0.0126
60 O :g500 -0.0142 0.0000 0.0013 -0.0130 0.0073 0.0037 -0.0240
Orbital 15
10 C :dxx -0.0697
11 C :dyy 0.0697
13 C :dxx 0.4031
14 C :dyy -0.4031
16 C :dxx -0.2868
17 C :dyy 0.2868
22 C :fxxz 0.0730
23 C :fyyz -0.0730
25 C :g500 -0.0342
27 C :g500 -0.0398
28 C :g500 0.0342
29 C :g500 0.0398
40 O :dxx 0.0383
41 O :dyy -0.0383
43 O :dxx -0.1148
44 O :dyy 0.1148
46 O :dxx 0.5273
47 O :dyy -0.5273
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055
2 C :px 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791
3 C :px 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152
4 C :px 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587
5 C :dxz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757
6 C :dxz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373
7 C :dxz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047
8 C :fxxx -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
9 C :fxyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
10 C :fxzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088
11 C :fxxx -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
12 C :fxyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
13 C :fxzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473
14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028
17 O :px -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743
18 O :px 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115
19 O :px -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101
20 O :px 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552
21 O :dxz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604
22 O :dxz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374
23 O :dxz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639
24 O :fxxx -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
25 O :fxyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
26 O :fxzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003
27 O :fxxx 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
28 O :fxyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
29 O :fxzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729
32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200
Orbital 8 9 10 11
1 C :px 0.1001 0.0000 0.0461 1.0156
2 C :px -0.0077 0.0000 -0.1577 -2.5491
3 C :px 0.3941 -0.0000 0.4119 11.6951
4 C :px 0.1625 -0.0000 -0.5513 -1.2974
5 C :dxz -0.7447 -0.0000 -0.5641 0.0921
6 C :dxz 4.5640 0.0000 3.4081 -0.5135
7 C :dxz -0.7649 0.0000 -1.0045 0.0561
8 C :fxxx -0.0082 0.0232 -0.0093 -0.0941
9 C :fxyy -0.0082 -0.0696 -0.0093 -0.0941
10 C :fxzz 0.0084 -0.0000 0.0302 -0.1062
11 C :fxxx -0.0626 -0.2138 0.0948 -1.7050
12 C :fxyy -0.0626 0.6414 0.0948 -1.7050
13 C :fxzz -0.0563 0.0000 -0.6749 -1.6949
14 C :g500 -0.3835 -0.0012 -0.2812 0.0425
15 C :g500 -0.3835 0.0035 -0.2812 0.0425
16 C :g500 -0.3830 -0.0000 -0.3252 0.0313
17 O :px -0.6086 -0.0000 0.3178 0.1085
18 O :px -2.9887 0.0000 2.1131 0.5511
19 O :px 10.8996 -0.0000 -7.4188 -1.8635
20 O :px -1.0766 0.0000 1.2829 0.1952
21 O :dxz 0.0161 0.0000 0.0227 0.0004
22 O :dxz -0.0788 -0.0000 -0.0812 0.0302
23 O :dxz 0.5314 0.0000 0.0673 -0.2019
24 O :fxxx -0.0485 0.0010 0.0351 0.0085
25 O :fxyy -0.0485 -0.0030 0.0351 0.0085
26 O :fxzz -0.0372 -0.0000 0.0268 0.0007
27 O :fxxx -1.2584 -0.0102 0.8749 0.2132
28 O :fxyy -1.2584 0.0306 0.8749 0.2132
29 O :fxzz -1.2892 0.0000 1.0622 0.2729
32 O :g500 0.0029 0.0000 -0.0106 -0.0033
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4214 -0.6505 0.5786 0.2443 0.1409 -1.1845 -0.2055
2 C :py 0.0026 -0.1586 -1.0390 0.0462 0.0953 -2.9448 -0.0791
3 C :py 0.0559 0.7439 4.7723 -0.4140 -0.1493 12.5810 -0.9152
4 C :py 0.0432 -0.7428 -1.8692 -1.0981 0.7485 -1.1850 -0.5587
5 C :dyz -0.0089 0.0033 -0.0136 0.0026 0.3982 0.0515 -0.2757
6 C :dyz -0.0288 0.0175 0.0900 -0.0771 -2.0319 -0.3161 1.7373
7 C :dyz -0.0283 -0.0077 -0.0268 -0.4209 2.0662 0.3458 -1.8047
8 C :fxxy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
9 C :fyyy -0.0003 -0.0055 -0.0262 0.0022 0.0047 -0.0668 -0.0021
10 C :fyzz -0.0039 -0.0041 -0.0254 -0.0044 0.0005 -0.0662 -0.0088
11 C :fxxy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
12 C :fyyy -0.0025 -0.0830 -0.4887 0.0419 0.0344 -1.3551 0.0071
13 C :fyzz -0.0087 -0.0837 -0.4866 -0.0623 0.1759 -1.3330 -0.3473
14 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
15 C :g500 0.0004 -0.0001 -0.0078 0.0071 0.1875 0.0270 -0.1452
16 C :g500 -0.0010 -0.0011 -0.0065 -0.0079 0.2062 0.0316 -0.2028
17 O :py -0.8048 0.4639 -0.0779 -0.6384 -0.2366 -0.1066 0.0743
18 O :py 0.0098 0.1111 -0.0089 1.1828 0.3457 0.2110 0.2115
19 O :py -0.0135 -0.4184 0.0575 -4.5057 -1.3609 -0.7759 -0.7101
20 O :py 0.0011 0.4061 -0.0647 2.6708 -1.2110 -0.1100 1.8552
21 O :dyz 0.0042 0.0015 -0.0024 -0.0037 -0.0003 0.0062 -0.0604
22 O :dyz 0.0088 0.0077 -0.0138 0.0376 -0.0422 -0.0174 0.1374
23 O :dyz 0.0255 -0.0083 -0.0129 -0.2356 0.2704 0.0992 -1.8639
24 O :fxxy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
25 O :fyyy -0.0002 0.0022 -0.0008 0.0206 0.0038 0.0026 0.0094
26 O :fyzz -0.0012 0.0012 -0.0007 0.0155 0.0055 -0.0007 0.0003
27 O :fxxy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
28 O :fyyy 0.0019 0.0485 -0.0096 0.4988 0.1389 0.0791 0.1116
29 O :fyzz -0.0028 0.0514 -0.0072 0.5453 0.0886 0.0623 0.2729
32 O :g500 0.0011 -0.0000 0.0003 -0.0040 0.0047 0.0046 -0.0200
Orbital 8 9 10 11
1 C :py 0.1001 0.0000 0.0461 1.0156
2 C :py -0.0077 0.0000 -0.1577 -2.5491
3 C :py 0.3941 -0.0000 0.4119 11.6951
4 C :py 0.1625 -0.0000 -0.5513 -1.2974
5 C :dyz -0.7447 -0.0000 -0.5641 0.0921
6 C :dyz 4.5640 0.0000 3.4081 -0.5135
7 C :dyz -0.7649 0.0000 -1.0045 0.0561
8 C :fxxy -0.0082 -0.0696 -0.0093 -0.0941
9 C :fyyy -0.0082 0.0232 -0.0093 -0.0941
10 C :fyzz 0.0084 0.0000 0.0302 -0.1062
11 C :fxxy -0.0626 0.6414 0.0948 -1.7050
12 C :fyyy -0.0626 -0.2138 0.0948 -1.7050
13 C :fyzz -0.0563 0.0000 -0.6749 -1.6949
14 C :g500 -0.3835 0.0035 -0.2812 0.0425
15 C :g500 -0.3835 -0.0012 -0.2812 0.0425
16 C :g500 -0.3830 -0.0000 -0.3252 0.0313
17 O :py -0.6086 -0.0000 0.3178 0.1085
18 O :py -2.9887 0.0000 2.1131 0.5511
19 O :py 10.8996 -0.0000 -7.4188 -1.8635
20 O :py -1.0766 0.0000 1.2829 0.1952
21 O :dyz 0.0161 0.0000 0.0227 0.0004
22 O :dyz -0.0788 -0.0000 -0.0812 0.0302
23 O :dyz 0.5314 0.0000 0.0673 -0.2019
24 O :fxxy -0.0485 -0.0030 0.0351 0.0085
25 O :fyyy -0.0485 0.0010 0.0351 0.0085
26 O :fyzz -0.0372 -0.0000 0.0268 0.0007
27 O :fxxy -1.2584 0.0306 0.8749 0.2132
28 O :fyyy -1.2584 -0.0102 0.8749 0.2132
29 O :fyzz -1.2892 0.0000 1.0622 0.2729
32 O :g500 0.0029 0.0000 -0.0106 -0.0033
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.4060 -0.1395 -1.1579 0.0332 1.8541 -1.9550 0.0041
2 C :dxy -2.1015 0.8061 6.9695 -0.1978 -8.2237 9.1503 -0.1209
3 C :dxy 1.2978 -0.5735 -1.1747 0.3112 0.7326 -0.7961 -0.2526
4 C :fxyz -0.0011 -0.0171 0.0060 -0.1142 -0.0473 -0.0817 -0.0173
5 C :fxyz 0.0183 0.1459 -0.0058 1.2168 0.2879 0.3988 -0.4006
6 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037
7 C :g500 0.1954 -0.0683 -0.5962 0.0164 0.9016 -0.9212 0.0037
8 C :g500 0.1966 -0.0796 -0.5994 0.0324 0.8341 -1.0350 -0.0438
9 O :dxy 0.0080 0.0766 -0.0127 -0.0140 0.0126 -0.0000 -0.0262
10 O :dxy -0.0068 -0.2295 0.0673 0.0431 -0.3604 -0.3220 -0.8297
11 O :dxy 0.0421 1.0546 -0.1238 -0.7952 0.0703 0.0012 0.9997
12 O :fxyz -0.0016 -0.0011 0.0012 -0.0068 -0.0468 -0.0523 0.0522
13 O :fxyz -0.0005 -0.0012 -0.0369 0.0225 0.5960 0.7502 -0.6657
14 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397
15 O :g500 0.0022 0.0134 -0.0041 0.0045 -0.0023 -0.0093 -0.0397
16 O :g500 0.0017 0.0150 -0.0003 -0.0095 0.0015 -0.0044 -0.0421
Orbital 8 9 10
1 C :dxy 0.0000 0.3603 -0.0253
2 C :dxy -0.0000 -1.9056 0.1101
3 C :dxy 0.0000 0.0100 0.0961
4 C :fxyz 0.0000 -0.1844 -1.1587
5 C :fxyz -0.0000 -0.4307 0.7338
6 C :g500 -0.2885 0.2973 -0.0378
7 C :g500 0.2885 0.2973 -0.0378
8 C :g500 0.0000 -0.5578 0.1982
9 O :dxy -0.0000 0.0639 0.0334
10 O :dxy 0.0000 -0.0190 -0.0554
11 O :dxy -0.0000 0.3937 -0.3219
12 O :fxyz 0.0000 0.0582 0.0090
13 O :fxyz -0.0000 -0.7971 0.1385
14 O :g500 -0.0049 0.0370 0.0230
15 O :g500 0.0049 0.0370 0.0230
16 O :g500 -0.0000 -0.0193 -0.0595
Total CPU time used in SIRIUS : 2.60 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 15:26:26 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6663
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3990
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -113.1604075487807535
Iter. 1: Coupled cluster CC2 energy : -113.1594386999014432
Iter. 2: Coupled cluster CC2 energy : -113.1689439765866183
Iter. 3: Coupled cluster CC2 energy : -113.1730112814644400
Iter. 4: Coupled cluster CC2 energy : -113.1727866229532111
Iter. 5: Coupled cluster CC2 energy : -113.1727222330451639
Iter. 6: Coupled cluster CC2 energy : -113.1727384415280113
Iter. 7: Coupled cluster CC2 energy : -113.1727390428280842
Iter. 8: Coupled cluster CC2 energy : -113.1727380315111873
Iter. 9: Coupled cluster CC2 energy : -113.1727379905120614
Iter. 10: Coupled cluster CC2 energy : -113.1727379930322570
CC2 energy converged to within 0.10D-07 is -113.172737993032
Final 2-norm of the CC vector function: 1.52131680D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7625972615
Total MP2 energy: -113.1604075488
Total CC2 energy: -113.1727379930
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3363181209 9.1516816050
2 0.4345594993 11.8249654969
3 0.4912787189 13.3683739739
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.836419872115556
@@ 1 2 -112.738178493757260
@@ 1 3 -112.681459274143734
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6860 %
Double Excitation Contribution : 4.3140 %
||T1||/||T2|| : 4.7096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.656353 |
| 2 2 | 2 1 | 167 | | 0.202713 |
| 3 3 | 1 1 | 197 | | 0.656353 |
| 3 3 | 2 1 | 198 | | -0.202713 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.073989 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.047759 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.073989 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.047759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195638
Printed all double excitations greater than 0.041540
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3224 %
Double Excitation Contribution : 6.6776 %
||T1||/||T2|| : 3.7384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.446516 |
| 2 2 | 1 1 | 166 | | 0.560365 |
| 3 3 | 1 1 | 197 | | 0.560365 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.075100 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.124084 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.075100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9242
Printed all single excitations greater than 0.193207
Printed all double excitations greater than 0.051682
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8545 %
Double Excitation Contribution : 5.1455 %
||T1||/||T2|| : 4.2936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.712882 |
| 1 1 | 2 3 | 112 | | 0.499666 |
| 2 2 | 1 1 | 166 | | -0.273629 |
| 3 3 | 1 1 | 197 | | -0.273629 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.047227 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.054841 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.054841 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.063577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.194787
Printed all double excitations greater than 0.045367
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.166
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2702811692 7.3547247386
2 0.2995044087 8.1499295376
3 0.4464585703 12.1487556894
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.902456823877912
@@ 1 2 -112.873233584337299
@@ 1 3 -112.726279422764009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8999 %
Double Excitation Contribution (+/-): 0.5723 % / 0.5278 %
||T1||/||T2|| : 9.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.657371 |
| 2 2 | 2 1 | 167 | | -0.210731 |
| 3 3 | 1 1 | 197 | | 0.657371 |
| 3 3 | 2 1 | 198 | | -0.210731 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.049447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198897
Printed all double excitations greater than 0.020977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7350 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0009 %
||T1||/||T2|| : 8.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.661545 |
| 2 2 | 2 1 | 167 | | -0.207726 |
| 3 3 | 1 1 | 197 | | -0.661545 |
| 3 3 | 2 1 | 198 | | 0.207726 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.058092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5988 %
Double Excitation Contribution (+/-): 0.4531 % / 0.9480 %
||T1||/||T2|| : 8.3886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.962419 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (+) 13751 | 0.026032 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.033218 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (+) 19362 | 0.026032 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.033218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023674
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2900232601 7.8919343614
2 0.4859079667 13.2222283731
3 0.5280724387 14.3695820194
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.882714732894215
@@ 2 2 -112.686830026311952
@@ 2 3 -112.644665554361694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5814 %
Double Excitation Contribution : 4.4186 %
||T1||/||T2|| : 4.6510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.918453 |
| 2 1 | 2 3 | 64 | | -0.246141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.071217 |
| 1 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.042740 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.086308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6264 %
Double Excitation Contribution : 8.3736 %
||T1||/||T2|| : 3.3079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.884785 |
| 2 1 | 2 2 | 33 | | -0.220871 |
| 2 1 | 1 3 | 63 | | 0.214364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.068329 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.098865 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.125712 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.075656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7331 %
Double Excitation Contribution : 5.2669 %
||T1||/||T2|| : 4.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.902559 |
| 2 1 | 2 3 | 64 | | 0.323870 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.108632 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.063685 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.089160 |
| 4 1 3 1 | 6 20 1 3 | 154 130 | 21310 | 0.052353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194662
Printed all double excitations greater than 0.045899
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2161920007 5.8828835940
2 0.4204271690 11.4404052271
3 0.5136000948 13.9757695091
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.956545992339329
@@ 2 2 -112.752310824063386
@@ 2 3 -112.659137898259488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.2350 % / 0.6040 %
||T1||/||T2|| : 10.8718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.932762 |
| 2 1 | 2 3 | 64 | | -0.314983 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.019766 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.026225 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.019811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8095 %
Double Excitation Contribution (+/-): 0.6260 % / 1.5645 %
||T1||/||T2|| : 6.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.925266 |
| 2 1 | 2 2 | 33 | | -0.305487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.037484 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.042313 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.039645 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.040307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3572 %
Double Excitation Contribution (+/-): 0.5057 % / 1.1371 %
||T1||/||T2|| : 7.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.871989 |
| 2 1 | 2 3 | 64 | | 0.408314 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.046745 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | -0.026438 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.036185 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.041728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025634
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2900232601 7.8919343614
2 0.4859079667 13.2222283731
3 0.5280724387 14.3695820194
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.882714732894215
@@ 3 2 -112.686830026311952
@@ 3 3 -112.644665554361723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5814 %
Double Excitation Contribution : 4.4186 %
||T1||/||T2|| : 4.6510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.918453 |
| 3 1 | 2 3 | 64 | | -0.246141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.086308 |
| 4 1 2 1 | 7 44 1 1 | 100 44 | 7152 | -0.042740 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.071217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6264 %
Double Excitation Contribution : 8.3736 %
||T1||/||T2|| : 3.3079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.884785 |
| 3 1 | 2 2 | 33 | | -0.220871 |
| 3 1 | 1 3 | 63 | | 0.214364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.075656 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.125712 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.068329 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.098865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191443
Printed all double excitations greater than 0.057874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7331 %
Double Excitation Contribution : 5.2669 %
||T1||/||T2|| : 4.2411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.902559 |
| 3 1 | 2 3 | 64 | | 0.323870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.108632 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.063685 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.089160 |
| 1 1 3 1 | 38 42 1 3 | 147 152 | 24911 | 0.052353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194662
Printed all double excitations greater than 0.045899
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2161920007 5.8828835940
2 0.4204271690 11.4404052271
3 0.5136000948 13.9757695091
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.956545992339329
@@ 3 2 -112.752310824063386
@@ 3 3 -112.659137898259516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1611 %
Double Excitation Contribution (+/-): 0.2350 % / 0.6040 %
||T1||/||T2|| : 10.8718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.932762 |
| 3 1 | 2 3 | 64 | | -0.314983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.019811 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.026225 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.019766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8095 %
Double Excitation Contribution (+/-): 0.6260 % / 1.5645 %
||T1||/||T2|| : 6.6822
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.925266 |
| 3 1 | 2 2 | 33 | | -0.305487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.040307 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.042313 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.039645 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.037484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029601
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3572 %
Double Excitation Contribution (+/-): 0.5057 % / 1.1371 %
||T1||/||T2|| : 7.7378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.871989 |
| 3 1 | 2 3 | 64 | | 0.408314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.046745 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | -0.026438 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.041728 |
| 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.036185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025634
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3249397743 8.8420610449
2 0.3363186874 9.1516970197
3 0.6050985152 16.4655681832
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.847798218683508
@@ 4 2 -112.836419305635886
@@ 4 3 -112.567639477787480
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3013 %
Double Excitation Contribution : 4.6987 %
||T1||/||T2|| : 4.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.653406 |
| 2 3 | 2 1 | 81 | | -0.202978 |
| 3 2 | 1 1 | 49 | | -0.653384 |
| 3 2 | 2 1 | 50 | | 0.202973 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.065864 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.065866 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.065864 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.065866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195245
Printed all double excitations greater than 0.043353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5044 %
Double Excitation Contribution : 5.4956 %
||T1||/||T2|| : 4.1469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.652295 |
| 2 3 | 2 1 | 81 | | -0.201460 |
| 3 2 | 1 1 | 49 | | 0.652281 |
| 3 2 | 2 1 | 50 | | -0.201457 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.076753 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.070319 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.070316 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.194427
Printed all double excitations greater than 0.046885
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4869 %
Double Excitation Contribution : 6.5131 %
||T1||/||T2|| : 3.7886
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.203229 |
| 2 3 | 2 1 | 81 | | 0.646417 |
| 3 2 | 1 1 | 49 | | 0.203228 |
| 3 2 | 2 1 | 50 | | 0.646414 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.087372 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.081305 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.081308 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.087375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193377
Printed all double excitations greater than 0.051041
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2995034214 8.1499026724
2 0.3238846993 8.8133509911
3 0.6040697166 16.4375731485
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.873234571613182
@@ 4 2 -112.848853293778973
@@ 4 3 -112.568668276413405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7349 %
Double Excitation Contribution (+/-): 0.2641 % / 1.0010 %
||T1||/||T2|| : 8.8343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.661541 |
| 2 3 | 2 1 | 81 | | -0.207720 |
| 3 2 | 1 1 | 49 | | 0.661552 |
| 3 2 | 2 1 | 50 | | -0.207725 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.030663 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027430 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027430 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.030663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4388 %
Double Excitation Contribution (+/-): 0.2986 % / 1.2626 %
||T1||/||T2|| : 7.9406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.664336 |
| 2 3 | 2 1 | 81 | | -0.205059 |
| 3 2 | 1 1 | 49 | | -0.664330 |
| 3 2 | 2 1 | 50 | | 0.205059 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.036698 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.030165 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.030164 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.036699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198433
Printed all double excitations greater than 0.024990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8880 %
Double Excitation Contribution (+/-): 0.5642 % / 1.5478 %
||T1||/||T2|| : 6.8080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.205132 |
| 2 3 | 2 1 | 81 | | 0.661574 |
| 3 2 | 1 1 | 49 | | 0.205088 |
| 3 2 | 2 1 | 50 | | 0.661436 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.043143 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.030851 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.040021 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.030859 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.040031 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.043153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197877
Printed all double excitations greater than 0.029065
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1727379930322570
Iter. 1: Coupled cluster CCSD energy : -113.1401005323467217
Iter. 2: Coupled cluster CCSD energy : -113.1514306036577864
Iter. 3: Coupled cluster CCSD energy : -113.1548825142709376
Iter. 4: Coupled cluster CCSD energy : -113.1550534221635615
Iter. 5: Coupled cluster CCSD energy : -113.1550781088066060
Iter. 6: Coupled cluster CCSD energy : -113.1550270212970020
Iter. 7: Coupled cluster CCSD energy : -113.1550095420185755
Iter. 8: Coupled cluster CCSD energy : -113.1550072880676368
Iter. 9: Coupled cluster CCSD energy : -113.1550057833422613
Iter. 10: Coupled cluster CCSD energy : -113.1550059166001319
Iter. 11: Coupled cluster CCSD energy : -113.1550056556930599
Iter. 12: Coupled cluster CCSD energy : -113.1550056434896021
Iter. 13: Coupled cluster CCSD energy : -113.1550056400680973
CCSD energy converged to within 0.10D-07 is -113.155005640068
Final 2-norm of the CC vector function: 1.88879561D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.1727379930
Total CCSD energy: -113.1550056401
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3149234494 8.5695029787
2 0.4482242319 12.1968017857
3 0.4990929181 13.5810091512
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.840082190655167
@@ 1 2 -112.706781408196932
@@ 1 3 -112.655912721958359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5421 %
Double Excitation Contribution : 6.4579 %
||T1||/||T2|| : 3.8059
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.646736 |
| 2 2 | 2 1 | 167 | | 0.205470 |
| 3 3 | 1 1 | 197 | | 0.646736 |
| 3 3 | 2 1 | 198 | | -0.205470 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.092479 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.064429 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.092479 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.064429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193434
Printed all double excitations greater than 0.050825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7339 %
Double Excitation Contribution : 7.2661 %
||T1||/||T2|| : 3.5725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.532624 |
| 2 2 | 1 1 | 166 | | 0.520095 |
| 3 3 | 1 1 | 197 | | 0.520095 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.074682 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.081443 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.074682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.192597
Printed all double excitations greater than 0.053911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2668 %
Double Excitation Contribution : 6.7332 %
||T1||/||T2|| : 3.7218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.555736 |
| 1 1 | 2 3 | 112 | | 0.623915 |
| 2 2 | 1 1 | 166 | | -0.305106 |
| 3 3 | 1 1 | 197 | | -0.305106 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 63 56 | 2009 | -0.011332 |
| 1 1 1 1 | 5 1 3 2 | 115 56 | 6611 | -0.018355 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | 6959 | 0.013325 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | 6273 | 0.022057 |
| 1 1 1 1 | 5 2 3 2 | 115 57 | 6612 | -0.015146 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | 6960 | 0.014395 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | 6163 | 0.015678 |
| 1 1 1 1 | 1 7 3 2 | 111 62 | 6167 | 0.010656 |
| 1 1 1 1 | 2 7 3 2 | 112 62 | 6278 | 0.015004 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.040548 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.023631 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.030287 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.022430 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | 0.018169 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.038027 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.017302 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | 6667 | -0.021955 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.035601 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | 0.028969 |
| 1 1 1 1 | 9 2 3 3 | 119 112 | 7133 | 0.011954 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.040378 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | 13917 | -0.014383 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | -0.017599 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.032522 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | 13918 | -0.018391 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | 14085 | -0.013433 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | 0.038670 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.036700 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.017303 |
| 2 1 2 1 | 1 2 1 3 | 166 112 | 13807 | 0.031953 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | -0.042796 |
| 2 1 2 1 | 5 2 1 3 | 170 112 | 14477 | 0.021808 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | 0.017347 |
| 2 1 2 1 | 1 6 1 3 | 166 116 | 13811 | 0.012459 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.040378 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | 19559 | -0.014383 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | -0.017599 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.032522 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | 19560 | -0.018391 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | 19758 | -0.013433 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.038670 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.036700 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.017303 |
| 3 1 3 1 | 1 2 1 3 | 197 112 | 19418 | 0.031953 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | -0.042796 |
| 3 1 3 1 | 5 2 1 3 | 201 112 | 20212 | 0.021808 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | 0.017347 |
| 3 1 3 1 | 1 6 1 3 | 197 116 | 19422 | 0.012459 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.046821 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.026363 |
| 2 2 2 2 | 3 1 1 1 | 168 166 | 14194 | -0.016281 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.050190 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | 19669 | -0.012605 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | 19473 | -0.012605 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.046821 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.026363 |
| 3 3 3 3 | 3 1 1 1 | 199 197 | 19898 | -0.016281 |
| 2 2 1 1 | 1 1 2 1 | 32 1 | 26375 | -0.010491 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | 27863 | -0.031173 |
| 2 2 1 1 | 3 1 3 2 | 65 32 | 27990 | 0.014328 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | 27864 | 0.016973 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.022796 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | 0.021683 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | 30281 | 0.018376 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | 30375 | 0.018804 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | 30312 | 0.022530 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | 30406 | 0.032192 |
| 1 2 2 1 | 1 2 1 3 | 94 64 | 30313 | -0.016939 |
| 1 2 2 1 | 2 2 1 3 | 95 64 | 30407 | -0.020427 |
| 3 3 1 1 | 1 1 2 1 | 32 1 | 39905 | -0.010491 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | 41393 | -0.031173 |
| 3 3 1 1 | 3 1 3 2 | 65 32 | 41520 | 0.014328 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | 41394 | 0.016973 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.022796 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | 0.021683 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | 45435 | 0.018376 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | 45545 | 0.018804 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | 45466 | 0.022530 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | 45576 | 0.032192 |
| 1 3 3 1 | 1 2 1 3 | 110 64 | 45467 | -0.016939 |
| 1 3 3 1 | 2 2 1 3 | 111 64 | 45577 | -0.020427 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.028280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.193149
Printed all double excitations greater than 0.010379
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2528260592 6.8797470339
2 0.2838296354 7.7233972604
3 0.4505698604 12.2606295839
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.902179580916652
@@ 1 2 -112.871176004619812
@@ 1 3 -112.704435779699381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8545 %
Double Excitation Contribution (+/-): 0.5209 % / 0.6246 %
||T1||/||T2|| : 9.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.656345 |
| 2 2 | 2 1 | 167 | | -0.209117 |
| 3 3 | 1 1 | 197 | | 0.656345 |
| 3 3 | 2 1 | 198 | | -0.209117 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.046413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198851
Printed all double excitations greater than 0.021406
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6010 %
Double Excitation Contribution (+/-): 0.1878 % / 1.2112 %
||T1||/||T2|| : 8.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.660032 |
| 2 2 | 2 1 | 167 | | -0.207888 |
| 3 3 | 1 1 | 197 | | -0.660032 |
| 3 3 | 2 1 | 198 | | 0.207888 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.062617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3354 %
Double Excitation Contribution (+/-): 0.3186 % / 1.3460 %
||T1||/||T2|| : 7.6859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.961274 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.029245 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.028936 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.029474 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.029245 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.028936 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.029474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.198328
Printed all double excitations greater than 0.025804
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2879898969 7.8366037340
2 0.4791795450 13.0391387033
3 0.5253193098 14.2946655718
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.867015743137884
@@ 2 2 -112.675826095113493
@@ 2 3 -112.629686330269294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6637 %
Double Excitation Contribution : 5.3363 %
||T1||/||T2|| : 4.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.915726 |
| 2 1 | 2 3 | 64 | | -0.251001 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061077 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053648 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.050834 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.090791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194591
Printed all double excitations greater than 0.046201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4864 %
Double Excitation Contribution : 16.5136 %
||T1||/||T2|| : 2.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.846701 |
| 2 1 | 2 2 | 33 | | -0.210346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.129693 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.255287 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.130597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.182742
Printed all double excitations greater than 0.081274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0175 %
Double Excitation Contribution : 5.9825 %
||T1||/||T2|| : 3.9643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.938326 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.116271 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.071665 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.072410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193925
Printed all double excitations greater than 0.048918
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119809936 5.7682962614
2 0.4209846482 11.4555750095
3 0.5097614164 13.8713137558
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.943024646493441
@@ 2 2 -112.734020991836729
@@ 2 3 -112.645244223715466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9537 %
Double Excitation Contribution (+/-): 0.1836 % / 0.8627 %
||T1||/||T2|| : 9.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.928897 |
| 2 1 | 2 3 | 64 | | -0.321156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.027268 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.024622 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.024656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6605 %
Double Excitation Contribution (+/-): 0.3717 % / 1.9679 %
||T1||/||T2|| : 6.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.921318 |
| 2 1 | 2 2 | 33 | | -0.303371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030664 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.059691 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.038703 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.041739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.3099 % / 1.3066 %
||T1||/||T2|| : 7.8015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.921619 |
| 2 1 | 2 3 | 64 | | 0.251023 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.051740 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | (-) 21279 | -0.029694 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.035844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2879898969 7.8366037340
2 0.4791795450 13.0391387033
3 0.5253193098 14.2946655718
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.867015743137870
@@ 3 2 -112.675826095113479
@@ 3 3 -112.629686330269308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6637 %
Double Excitation Contribution : 5.3363 %
||T1||/||T2|| : 4.2118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.915726 |
| 3 1 | 2 3 | 64 | | -0.251001 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.090791 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053648 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.050834 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.061077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.194591
Printed all double excitations greater than 0.046201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4864 %
Double Excitation Contribution : 16.5136 %
||T1||/||T2|| : 2.2485
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.846701 |
| 3 1 | 2 2 | 33 | | -0.210346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.255287 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.129693 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.130597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.182742
Printed all double excitations greater than 0.081274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0175 %
Double Excitation Contribution : 5.9825 %
||T1||/||T2|| : 3.9643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.938326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.116271 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.071665 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.072410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.193925
Printed all double excitations greater than 0.048918
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2119809936 5.7682962614
2 0.4209846482 11.4555750095
3 0.5097614164 13.8713137558
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.943024646493427
@@ 3 2 -112.734020991836715
@@ 3 3 -112.645244223715466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9537 %
Double Excitation Contribution (+/-): 0.1836 % / 0.8627 %
||T1||/||T2|| : 9.7250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.928897 |
| 3 1 | 2 3 | 64 | | -0.321156 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.027268 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.024622 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.024656 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6605 %
Double Excitation Contribution (+/-): 0.3717 % / 1.9679 %
||T1||/||T2|| : 6.4609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.921318 |
| 3 1 | 2 2 | 33 | | -0.303371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.038703 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030664 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.059691 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.041739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.197647
Printed all double excitations greater than 0.030591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3835 %
Double Excitation Contribution (+/-): 0.3099 % / 1.3066 %
||T1||/||T2|| : 7.8015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.921619 |
| 3 1 | 2 3 | 64 | | 0.251023 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.051740 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | (-) 24942 | -0.029694 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.035844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.198377
Printed all double excitations greater than 0.025428
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3101354870 8.4392158937
2 0.3149228044 8.5694854282
3 0.6035617844 16.4237516107
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.844870153074424
@@ 4 2 -112.840082835624457
@@ 4 3 -112.551443855633778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0969 %
Double Excitation Contribution : 5.9031 %
||T1||/||T2|| : 3.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.647813 |
| 2 3 | 2 1 | 81 | | -0.204144 |
| 3 2 | 1 1 | 49 | | -0.647813 |
| 3 2 | 2 1 | 50 | | 0.204144 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.076494 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.076494 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.076494 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.076494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.194007
Printed all double excitations greater than 0.048593
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6553 %
Double Excitation Contribution : 8.3447 %
||T1||/||T2|| : 3.3141
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.640185 |
| 2 3 | 2 1 | 81 | | -0.203371 |
| 3 2 | 1 1 | 49 | | 0.640185 |
| 3 2 | 2 1 | 50 | | -0.203371 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.067560 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.096872 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.086221 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.086221 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.191474
Printed all double excitations greater than 0.057775
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8672 %
Double Excitation Contribution : 7.1328 %
||T1||/||T2|| : 3.6083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.207542 |
| 2 3 | 2 1 | 81 | | 0.641448 |
| 3 2 | 1 1 | 49 | | 0.207541 |
| 3 2 | 2 1 | 50 | | 0.641446 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.084341 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.065972 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.065972 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.084341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.192735
Printed all double excitations greater than 0.053414
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2838305123 7.7234211212
2 0.3038362451 8.2678048010
3 0.6016537118 16.3718303133
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.871175127750135
@@ 4 2 -112.851169395015617
@@ 4 3 -112.553351928262785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6010 %
Double Excitation Contribution (+/-): 0.1878 % / 1.2112 %
||T1||/||T2|| : 8.3952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.660024 |
| 2 3 | 2 1 | 81 | | -0.207916 |
| 3 2 | 1 1 | 49 | | 0.660024 |
| 3 2 | 2 1 | 50 | | -0.207916 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.035557 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.027061 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.027061 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.035557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198596
Printed all double excitations greater than 0.023656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9167 %
Double Excitation Contribution (+/-): 0.2016 % / 1.8817 %
||T1||/||T2|| : 6.8557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.661040 |
| 2 3 | 2 1 | 81 | | -0.206591 |
| 3 2 | 1 1 | 49 | | -0.661040 |
| 3 2 | 2 1 | 50 | | 0.206591 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.034874 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.045901 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.031615 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.031615 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197906
Printed all double excitations greater than 0.028867
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8907 %
Double Excitation Contribution (+/-): 0.3094 % / 1.7999 %
||T1||/||T2|| : 6.8124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.205372 |
| 2 3 | 2 1 | 81 | | 0.660074 |
| 3 2 | 1 1 | 49 | | 0.205337 |
| 3 2 | 2 1 | 50 | | 0.659960 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.042051 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.035258 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.035265 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.042058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029047
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -113.1550056400680973
Iter. 1: Coupled cluster CC3 energy : -113.1810668927939787
Iter. 2: Coupled cluster CC3 energy : -113.1787419079374928
Iter. 3: Coupled cluster CC3 energy : -113.1794906740141755
Iter. 4: Coupled cluster CC3 energy : -113.1798254075736594
Iter. 5: Coupled cluster CC3 energy : -113.1798035895403274
Iter. 6: Coupled cluster CC3 energy : -113.1798137762349086
Iter. 7: Coupled cluster CC3 energy : -113.1798165047649292
Iter. 8: Coupled cluster CC3 energy : -113.1798163181372132
Iter. 9: Coupled cluster CC3 energy : -113.1798162985830345
Iter. 10: Coupled cluster CC3 energy : -113.1798162953072477
CC3 energy converged to within 0.10D-07 is -113.179816295307
Final 2-norm of the CC vector function: 9.25179557D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.1550056401
Total CC3 energy: -113.1798162953
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.499093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3156599551 8.5895443179
2 0.4403099059 11.9814420204
3 0.4877464785 13.2722568229
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.864156340206819
@@ 1 2 -112.739506389426197
@@ 1 3 -112.692069816830653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7196 %
Double Excitation Contribution : 8.2804 %
||T1||/||T2|| : 3.3282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.641206 |
| 2 2 | 2 1 | 167 | | 0.199685 |
| 3 3 | 1 1 | 197 | | 0.641206 |
| 3 3 | 2 1 | 198 | | -0.199685 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.109107 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.077864 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.109107 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.077864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191541
Printed all double excitations greater than 0.057551
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4909 %
Double Excitation Contribution : 10.5091 %
||T1||/||T2|| : 2.9181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.596138 |
| 2 2 | 1 1 | 166 | | 0.472761 |
| 3 3 | 1 1 | 197 | | 0.472761 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090722 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.106138 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9111
Printed all single excitations greater than 0.189199
Printed all double excitations greater than 0.064835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7001 %
Double Excitation Contribution : 9.2999 %
||T1||/||T2|| : 3.1229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.499085 |
| 1 1 | 2 3 | 112 | | 0.670446 |
| 2 2 | 1 1 | 166 | | -0.285729 |
| 3 3 | 1 1 | 197 | | -0.285729 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.067400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.190473
Printed all double excitations greater than 0.060991
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= 0.487746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315695 8.590506
2 0.440336 11.982148
3 0.487804 13.273831
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.692011982662535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7314 %
Double Excitation Contribution : 8.2686 %
||T1||/||T2|| : 3.3308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.641248 |
| 2 2 | 2 1 | 167 | | 0.199707 |
| 3 3 | 1 1 | 197 | | 0.641248 |
| 3 3 | 2 1 | 198 | | -0.199707 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.108993 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.077771 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.108993 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.077771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.191553
Printed all double excitations greater than 0.057510
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5156 %
Double Excitation Contribution : 10.4844 %
||T1||/||T2|| : 2.9220
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.595214 |
| 2 2 | 1 1 | 166 | | 0.473432 |
| 3 3 | 1 1 | 197 | | 0.473432 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090637 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.105926 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.189225
Printed all double excitations greater than 0.064759
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7221 %
Double Excitation Contribution : 9.2779 %
||T1||/||T2|| : 3.1270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.500334 |
| 1 1 | 2 3 | 112 | | 0.669694 |
| 2 2 | 1 1 | 166 | | -0.285780 |
| 3 3 | 1 1 | 197 | | -0.285780 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.067176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9310
Printed all single excitations greater than 0.190496
Printed all double excitations greater than 0.060919
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= 0.440336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315841 8.594475
2 0.440451 11.985277
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= 0.440451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.315841 8.594470
2 0.440451 11.985274
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.739365562503096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7832 %
Double Excitation Contribution : 8.2168 %
||T1||/||T2|| : 3.3422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.641422 |
| 2 2 | 2 1 | 167 | | 0.199827 |
| 3 3 | 1 1 | 197 | | 0.641422 |
| 3 3 | 2 1 | 198 | | -0.199827 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.108469 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.077370 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.108469 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.077370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191607
Printed all double excitations greater than 0.057330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6130 %
Double Excitation Contribution : 10.3870 %
||T1||/||T2|| : 2.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.591439 |
| 2 2 | 1 1 | 166 | | 0.476097 |
| 3 3 | 1 1 | 197 | | 0.476097 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.090315 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.105082 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.090315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.189328
Printed all double excitations greater than 0.064458
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.315841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316212 8.604569
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.316212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.316212 8.604555
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.863604695044728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9082 %
Double Excitation Contribution : 8.0918 %
||T1||/||T2|| : 3.3702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.641851 |
| 2 2 | 2 1 | 167 | | 0.200085 |
| 3 3 | 1 1 | 197 | | 0.641851 |
| 3 3 | 2 1 | 198 | | -0.200085 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.107228 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.076435 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.107228 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.076435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056892
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.450570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2589518536 7.0464383800
2 0.2878583824 7.8330250405
3 0.4389285766 11.9438541395
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.920864441712496
@@ 1 2 -112.891957912945358
@@ 1 3 -112.740887718675225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4765 %
Double Excitation Contribution (+/-): 0.7897 % / 0.7339 %
||T1||/||T2|| : 8.0397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.656126 |
| 2 2 | 2 1 | 167 | | -0.204833 |
| 3 3 | 1 1 | 197 | | 0.656126 |
| 3 3 | 2 1 | 198 | | -0.204833 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.061209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198471
Printed all double excitations greater than 0.024686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1069 %
Double Excitation Contribution (+/-): 0.2182 % / 1.6749 %
||T1||/||T2|| : 7.1988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.659239 |
| 2 2 | 2 1 | 167 | | -0.203535 |
| 3 3 | 1 1 | 197 | | -0.659239 |
| 3 3 | 2 1 | 198 | | 0.203535 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079736 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.028729 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.028729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198098
Printed all double excitations greater than 0.027518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7995 %
Double Excitation Contribution (+/-): 0.4066 % / 1.7940 %
||T1||/||T2|| : 6.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.960888 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.034217 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034213 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035492 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.034217 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034213 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035492 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032987 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197787
Printed all double excitations greater than 0.029668
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= 0.438929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258950 7.046384
2 0.287870 7.833343
3 0.439012 11.946132
Converged root to diff. -0.000084 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.740804005624753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4788 %
Double Excitation Contribution (+/-): 0.7878 % / 0.7333 %
||T1||/||T2|| : 8.0460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.656132 |
| 2 2 | 2 1 | 167 | | -0.204858 |
| 3 3 | 1 1 | 197 | | 0.656132 |
| 3 3 | 2 1 | 198 | | -0.204858 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.061114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1098 %
Double Excitation Contribution (+/-): 0.2180 % / 1.6722 %
||T1||/||T2|| : 7.2044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.659246 |
| 2 2 | 2 1 | 167 | | -0.203564 |
| 3 3 | 1 1 | 197 | | -0.659246 |
| 3 3 | 2 1 | 198 | | 0.203564 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.079637 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.028694 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.028694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.198101
Printed all double excitations greater than 0.027497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8014 %
Double Excitation Contribution (+/-): 0.4061 % / 1.7925 %
||T1||/||T2|| : 6.6696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.960900 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 166 56 | (-) 13751 | 0.034187 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.034208 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.035474 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | (-) 19362 | 0.034187 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.034208 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.035474 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | (-) 30312 | -0.032971 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | (-) 45466 | -0.032971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197789
Printed all double excitations greater than 0.029655
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= 0.287870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258892 7.044817
2 0.288000 7.836892
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= 0.288000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258893 7.044826
2 0.288001 7.836899
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.891815556877120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.7584 % / 0.7287 %
||T1||/||T2|| : 8.1392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.656208 |
| 2 2 | 2 1 | 167 | | -0.205116 |
| 3 3 | 1 1 | 197 | | 0.656208 |
| 3 3 | 2 1 | 198 | | -0.205116 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1537 %
Double Excitation Contribution (+/-): 0.2166 % / 1.6298 %
||T1||/||T2|| : 7.2912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.659364 |
| 2 2 | 2 1 | 167 | | -0.203826 |
| 3 3 | 1 1 | 197 | | -0.659364 |
| 3 3 | 2 1 | 198 | | 0.203826 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.077956 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (-) 19669 | 0.028036 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (-) 19473 | 0.028036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.198145
Printed all double excitations greater than 0.027176
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258889 7.044734
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.920927071255704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5188 %
Double Excitation Contribution (+/-): 0.7534 % / 0.7278 %
||T1||/||T2|| : 8.1556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.656227 |
| 2 2 | 2 1 | 167 | | -0.205137 |
| 3 3 | 1 1 | 197 | | 0.656227 |
| 3 3 | 2 1 | 198 | | -0.205137 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.059195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198513
Printed all double excitations greater than 0.024341
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.525319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2837224191 7.7204797551
2 0.4593453246 12.4994221116
3 0.5243307240 14.2677647839
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.896093876206677
@@ 2 2 -112.720470970750711
@@ 2 3 -112.655485571303927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9224 %
Double Excitation Contribution : 7.0776 %
||T1||/||T2|| : 3.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913183 |
| 2 1 | 2 3 | 64 | | -0.235512 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.078484 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058992 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.064481 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.111418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192792
Printed all double excitations greater than 0.053208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8271 %
Double Excitation Contribution : 31.1729 %
||T1||/||T2|| : 1.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.766729 |
| 2 1 | 2 2 | 33 | | -0.196712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.187644 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.362157 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.202091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.165924
Printed all double excitations greater than 0.111665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2627 %
Double Excitation Contribution : 7.7373 %
||T1||/||T2|| : 3.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.896174 |
| 2 1 | 2 3 | 64 | | 0.285226 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.135590 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076629 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.087195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192107
Printed all double excitations greater than 0.055632
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= 0.524331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283727 7.720608
2 0.459357 12.499731
3 0.524331 14.267771
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.655485349294949
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9224 %
Double Excitation Contribution : 7.0776 %
||T1||/||T2|| : 3.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913181 |
| 2 1 | 2 3 | 64 | | -0.235514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.078485 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058991 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.064476 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.111419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192793
Printed all double excitations greater than 0.053207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8269 %
Double Excitation Contribution : 31.1731 %
||T1||/||T2|| : 1.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.766725 |
| 2 1 | 2 2 | 33 | | -0.196710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.187645 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.362159 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.202093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.165924
Printed all double excitations greater than 0.111666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2626 %
Double Excitation Contribution : 7.7374 %
||T1||/||T2|| : 3.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.896173 |
| 2 1 | 2 3 | 64 | | 0.285228 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.135590 |
| 1 1 2 1 | 30 20 1 3 | 123 130 | 21279 | 0.076629 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.087195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192107
Printed all double excitations greater than 0.055632
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= 0.459357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284066 7.729817
2 0.460103 12.520035
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= 0.460103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284062 7.729726
2 0.460095 12.519819
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.719721384230752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9753 %
Double Excitation Contribution : 7.0247 %
||T1||/||T2|| : 3.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913225 |
| 2 1 | 2 3 | 64 | | -0.235935 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.077814 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058870 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.064286 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.110721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2872 %
Double Excitation Contribution : 30.7128 %
||T1||/||T2|| : 1.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.769318 |
| 2 1 | 2 2 | 33 | | -0.197019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.185688 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.359521 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.200745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.166478
Printed all double excitations greater than 0.110838
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284898 7.752465
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284895 7.752377
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.894921674803896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1007 %
Double Excitation Contribution : 6.8993 %
||T1||/||T2|| : 3.6734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.913323 |
| 2 1 | 2 3 | 64 | | -0.236990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.076269 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058571 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.063806 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.109089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052533
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.509761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086008988 5.6763192049
2 0.4153260874 11.3015977374
3 0.5024723994 13.6729695163
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.971215396467031
@@ 2 2 -112.764490207878893
@@ 2 3 -112.677343895859565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution (+/-): 0.2494 % / 1.1751 %
||T1||/||T2|| : 8.3185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.930706 |
| 2 1 | 2 3 | 64 | | -0.310396 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034065 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033746 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.034324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0923 %
Double Excitation Contribution (+/-): 0.7986 % / 4.1090 %
||T1||/||T2|| : 4.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.907697 |
| 2 1 | 2 2 | 33 | | -0.298055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.047839 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.051719 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099303 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.058059 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.080225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3635 %
Double Excitation Contribution (+/-): 7.1225 % / 39.5140 %
||T1||/||T2|| : 1.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.358317 |
| 2 1 | 1 2 | 32 | | 0.195662 |
| 2 1 | 1 3 | 63 | | 0.247753 |
| 2 1 | 2 3 | 64 | | 0.497268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.227890 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.336050 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.409929 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.146774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9109
Printed all single excitations greater than 0.146101
Printed all double excitations greater than 0.136582
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= 0.502472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208635 5.677238
2 0.415355 11.302379
3 0.502629 13.677228
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= 0.502629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208634 5.677221
2 0.415356 11.302406
3 0.502627 13.677172
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.677189469490216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5759 %
Double Excitation Contribution (+/-): 0.2493 % / 1.1748 %
||T1||/||T2|| : 8.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.930704 |
| 2 1 | 2 3 | 64 | | -0.310420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.034051 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033754 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1050 %
Double Excitation Contribution (+/-): 0.7956 % / 4.0994 %
||T1||/||T2|| : 4.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.907773 |
| 2 1 | 2 2 | 33 | | -0.298082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.047718 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.051584 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.099192 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.057941 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.080105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0631 %
Double Excitation Contribution (+/-): 7.0152 % / 38.9217 %
||T1||/||T2|| : 1.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | 0.364907 |
| 2 1 | 1 2 | 32 | | 0.193912 |
| 2 1 | 1 3 | 63 | | 0.247821 |
| 2 1 | 2 3 | 64 | | 0.500117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.226100 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | -0.333637 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.406449 |
| 2 1 3 3 | 14 11 1 1 | 93 120 | (-) 50411 | -0.145737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.147055
Printed all double excitations greater than 0.135553
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= 0.415356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209118 5.690377
2 0.415742 11.312921
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= 0.415742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209116 5.690338
2 0.415745 11.312985
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.764071727387389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5890 %
Double Excitation Contribution (+/-): 0.2472 % / 1.1638 %
||T1||/||T2|| : 8.3591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.930663 |
| 2 1 | 2 3 | 64 | | -0.310833 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033787 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033513 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.033988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2675 %
Double Excitation Contribution (+/-): 0.7628 % / 3.9697 %
||T1||/||T2|| : 4.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.908804 |
| 2 1 | 2 2 | 33 | | -0.298257 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.046499 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.050087 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.097180 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.056707 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.078467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043509
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210110 5.717387
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210107 5.717304
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.969709234772566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6157 %
Double Excitation Contribution (+/-): 0.2429 % / 1.1415 %
||T1||/||T2|| : 8.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.930574 |
| 2 1 | 2 3 | 64 | | -0.311681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033258 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.033051 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.033311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023532
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.525319
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2837224191 7.7204797551
2 0.4593453246 12.4994221116
3 0.5243307240 14.2677647839
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.896093876206663
@@ 3 2 -112.720470970750711
@@ 3 3 -112.655485571303942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9224 %
Double Excitation Contribution : 7.0776 %
||T1||/||T2|| : 3.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913183 |
| 3 1 | 2 3 | 64 | | -0.235512 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.111418 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058992 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064481 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.078484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192792
Printed all double excitations greater than 0.053208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8271 %
Double Excitation Contribution : 31.1729 %
||T1||/||T2|| : 1.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.766729 |
| 3 1 | 2 2 | 33 | | -0.196712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.362157 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.187644 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.202091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.165924
Printed all double excitations greater than 0.111665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2627 %
Double Excitation Contribution : 7.7373 %
||T1||/||T2|| : 3.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.896174 |
| 3 1 | 2 3 | 64 | | 0.285226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.135590 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076629 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.087195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192107
Printed all double excitations greater than 0.055632
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= 0.524331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.283727 7.720608
2 0.459357 12.499731
3 0.524331 14.267771
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.655485349294963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9224 %
Double Excitation Contribution : 7.0776 %
||T1||/||T2|| : 3.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913181 |
| 3 1 | 2 3 | 64 | | -0.235514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.111419 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058991 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064476 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.078485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.192793
Printed all double excitations greater than 0.053207
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.8269 %
Double Excitation Contribution : 31.1731 %
||T1||/||T2|| : 1.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.766725 |
| 3 1 | 2 2 | 33 | | -0.196710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.362159 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.187645 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.202093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9131
Printed all single excitations greater than 0.165924
Printed all double excitations greater than 0.111666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2626 %
Double Excitation Contribution : 7.7374 %
||T1||/||T2|| : 3.4532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.896173 |
| 3 1 | 2 3 | 64 | | 0.285228 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.135590 |
| 3 1 1 1 | 14 43 1 3 | 14 153 | 24942 | 0.076629 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.087195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.192107
Printed all double excitations greater than 0.055632
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= 0.459357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284066 7.729817
2 0.460103 12.520035
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= 0.460103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284062 7.729726
2 0.460095 12.519819
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.719721384230738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9753 %
Double Excitation Contribution : 7.0247 %
||T1||/||T2|| : 3.6381
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913225 |
| 3 1 | 2 3 | 64 | | -0.235935 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.110721 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058870 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.064286 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.077814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192847
Printed all double excitations greater than 0.053008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.2872 %
Double Excitation Contribution : 30.7128 %
||T1||/||T2|| : 1.5020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.769318 |
| 3 1 | 2 2 | 33 | | -0.197019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.359521 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.185688 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.200745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9136
Printed all single excitations greater than 0.166478
Printed all double excitations greater than 0.110838
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284062
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284898 7.752465
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.284898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284895 7.752377
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.894921674803882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1007 %
Double Excitation Contribution : 6.8993 %
||T1||/||T2|| : 3.6734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.913323 |
| 3 1 | 2 3 | 64 | | -0.236990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.109089 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058571 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.063806 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.076269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052533
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.509761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2086008988 5.6763192049
2 0.4153260874 11.3015977374
3 0.5024723994 13.6729695163
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.971215396467016
@@ 3 2 -112.764490207878879
@@ 3 3 -112.677343895859579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5754 %
Double Excitation Contribution (+/-): 0.2494 % / 1.1751 %
||T1||/||T2|| : 8.3185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.930706 |
| 3 1 | 2 3 | 64 | | -0.310396 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034065 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033746 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.034324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198570
Printed all double excitations greater than 0.023871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0923 %
Double Excitation Contribution (+/-): 0.7986 % / 4.1090 %
||T1||/||T2|| : 4.4019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.907697 |
| 3 1 | 2 2 | 33 | | -0.298055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.058059 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.047839 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099303 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.051719 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.080225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195031
Printed all double excitations greater than 0.044306
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.3635 %
Double Excitation Contribution (+/-): 7.1225 % / 39.5140 %
||T1||/||T2|| : 1.0697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.358317 |
| 3 1 | 1 2 | 32 | | 0.195662 |
| 3 1 | 1 3 | 63 | | 0.247753 |
| 3 1 | 2 3 | 64 | | 0.497268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.336050 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.227890 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.409929 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.146774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9109
Printed all single excitations greater than 0.146101
Printed all double excitations greater than 0.136582
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= 0.502472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208635 5.677238
2 0.415355 11.302379
3 0.502629 13.677228
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= 0.502629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208634 5.677221
2 0.415356 11.302406
3 0.502627 13.677172
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.677189469490230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5759 %
Double Excitation Contribution (+/-): 0.2493 % / 1.1748 %
||T1||/||T2|| : 8.3200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.930704 |
| 3 1 | 2 3 | 64 | | -0.310420 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.034051 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033754 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.034304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1050 %
Double Excitation Contribution (+/-): 0.7956 % / 4.0994 %
||T1||/||T2|| : 4.4078
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.907773 |
| 3 1 | 2 2 | 33 | | -0.298082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.057941 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.047718 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.099192 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.051584 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.080105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195044
Printed all double excitations greater than 0.044249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0631 %
Double Excitation Contribution (+/-): 7.0152 % / 38.9217 %
||T1||/||T2|| : 1.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | 0.364907 |
| 3 1 | 1 2 | 32 | | 0.193912 |
| 3 1 | 1 3 | 63 | | 0.247821 |
| 3 1 | 2 3 | 64 | | 0.500117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | -0.333637 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.226100 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.406449 |
| 3 2 2 1 | 21 12 1 3 | 69 74 | (-) 45327 | -0.145737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.147055
Printed all double excitations greater than 0.135553
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= 0.415356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209118 5.690377
2 0.415742 11.312921
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= 0.415742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209116 5.690338
2 0.415745 11.312985
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.764071727387375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5890 %
Double Excitation Contribution (+/-): 0.2472 % / 1.1638 %
||T1||/||T2|| : 8.3591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.930663 |
| 3 1 | 2 3 | 64 | | -0.310833 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033787 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033513 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.033988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023757
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2675 %
Double Excitation Contribution (+/-): 0.7628 % / 3.9697 %
||T1||/||T2|| : 4.4867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.908804 |
| 3 1 | 2 2 | 33 | | -0.298257 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.056707 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.046499 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.097180 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.050087 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.078467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195210
Printed all double excitations greater than 0.043509
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210110 5.717387
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210107 5.717304
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.969709234772552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6157 %
Double Excitation Contribution (+/-): 0.2429 % / 1.1415 %
||T1||/||T2|| : 8.4402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.930574 |
| 3 1 | 2 3 | 64 | | -0.311681 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033258 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | -0.033051 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.033311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.198611
Printed all double excitations greater than 0.023532
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.603562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3109260438 8.4607280400
2 0.3153169892 8.5802117399
3 0.5772628470 15.7081211196
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.868890251459973
@@ 4 2 -112.864499306149327
@@ 4 3 -112.602553448318076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7478 %
Double Excitation Contribution : 8.2522 %
||T1||/||T2|| : 3.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.640272 |
| 2 3 | 2 1 | 81 | | -0.198531 |
| 3 2 | 1 1 | 49 | | -0.640272 |
| 3 2 | 2 1 | 50 | | 0.198531 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096885 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096885 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096885 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191570
Printed all double excitations greater than 0.057453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9583 %
Double Excitation Contribution : 11.0417 %
||T1||/||T2|| : 2.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.631495 |
| 2 3 | 2 1 | 81 | | -0.196508 |
| 3 2 | 1 1 | 49 | | 0.631495 |
| 3 2 | 2 1 | 50 | | -0.196508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.084849 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114981 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102566 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102566 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.114981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.188635
Printed all double excitations greater than 0.066458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9153 %
Double Excitation Contribution : 96.0847 %
||T1||/||T2|| : 0.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.059295 |
| 3 2 | 1 1 | 49 | | 0.059295 |
| 4 1 | 1 3 | 33 | | 0.167508 |
| 4 1 | 3 3 | 35 | | 0.043744 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.824707 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.262087 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.262087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.039574
Printed all double excitations greater than 0.196046
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= 0.577263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310988 8.462425
2 0.315405 8.582614
3 0.578172 15.732860
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= 0.578172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310986 8.462358
2 0.315402 8.582528
3 0.578141 15.732015
Converged root to diff. 0.000031 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.601675346549129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7890 %
Double Excitation Contribution : 8.2110 %
||T1||/||T2|| : 3.3435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.640403 |
| 2 3 | 2 1 | 81 | | -0.198643 |
| 3 2 | 1 1 | 49 | | -0.640403 |
| 3 2 | 2 1 | 50 | | 0.198643 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.096522 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.096522 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.096522 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.096522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057310
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0054 %
Double Excitation Contribution : 10.9946 %
||T1||/||T2|| : 2.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.631660 |
| 2 3 | 2 1 | 81 | | -0.196597 |
| 3 2 | 1 1 | 49 | | 0.631660 |
| 3 2 | 2 1 | 50 | | -0.196597 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.084578 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.114650 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.102271 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.102271 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.114650 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.188685
Printed all double excitations greater than 0.066316
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.9538 %
Double Excitation Contribution : 96.0462 %
||T1||/||T2|| : 0.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.059396 |
| 3 2 | 1 1 | 49 | | 0.059396 |
| 4 1 | 1 3 | 33 | | 0.168522 |
| 4 1 | 3 3 | 35 | | 0.043865 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.824544 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.262310 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.262310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9246
Printed all single excitations greater than 0.039769
Printed all double excitations greater than 0.196006
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= 0.315402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311595 8.478926
2 0.316213 8.604597
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= 0.316213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311593 8.478876
2 0.316211 8.604534
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.863605462765179
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1353 %
Double Excitation Contribution : 7.8647 %
||T1||/||T2|| : 3.4227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.641604 |
| 2 3 | 2 1 | 81 | | -0.199253 |
| 3 2 | 1 1 | 49 | | -0.641604 |
| 3 2 | 2 1 | 50 | | 0.199253 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.093470 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.093470 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.093470 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191974
Printed all double excitations greater than 0.056088
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4086 %
Double Excitation Contribution : 10.5914 %
||T1||/||T2|| : 2.9054
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.633064 |
| 2 3 | 2 1 | 81 | | -0.197340 |
| 3 2 | 1 1 | 49 | | 0.633064 |
| 3 2 | 2 1 | 50 | | -0.197340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.082208 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.111794 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.099723 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.099723 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.111794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.189112
Printed all double excitations greater than 0.065089
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311603 8.479152
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.868213174511069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1389 %
Double Excitation Contribution : 7.8611 %
||T1||/||T2|| : 3.4236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.641617 |
| 2 3 | 2 1 | 81 | | -0.199249 |
| 3 2 | 1 1 | 49 | | -0.641617 |
| 3 2 | 2 1 | 50 | | 0.199249 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.093442 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.093442 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.093442 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.093442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.191978
Printed all double excitations greater than 0.056075
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.601654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2877404510 7.8298159645
2 0.3047325310 8.2921939835
3 0.5354323052 14.5698541750
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.892075844320871
@@ 4 2 -112.875083764264176
@@ 4 3 -112.644383990114989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0536 %
Double Excitation Contribution (+/-): 0.2199 % / 1.7266 %
||T1||/||T2|| : 7.0976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659072 |
| 2 3 | 2 1 | 81 | | -0.203295 |
| 3 2 | 1 1 | 49 | | 0.659072 |
| 3 2 | 2 1 | 50 | | -0.203295 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.046394 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.035357 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.035357 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.046394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198044
Printed all double excitations greater than 0.027903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1475 %
Double Excitation Contribution (+/-): 0.2468 % / 2.6056 %
||T1||/||T2|| : 5.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659284 |
| 2 3 | 2 1 | 81 | | -0.201353 |
| 3 2 | 1 1 | 49 | | -0.659284 |
| 3 2 | 2 1 | 50 | | 0.201353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.045524 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.056478 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038732 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.038732 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.056478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197127
Printed all double excitations greater than 0.033778
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6145 %
Double Excitation Contribution (+/-): 7.9437 % / 89.4418 %
||T1||/||T2|| : 0.1639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.106523 |
| 2 3 | 2 1 | 81 | | -0.034139 |
| 3 2 | 1 1 | 49 | | -0.106523 |
| 3 2 | 2 1 | 50 | | 0.034139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.234592 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.771231 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.267088 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.267088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9042
Printed all single excitations greater than 0.032339
Printed all double excitations greater than 0.197368
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= 0.535432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287787 7.831082
2 0.304913 8.297100
3 0.537887 14.636656
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= 0.537887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287793 7.831257
2 0.304917 8.297217
3 0.537799 14.634248
Converged root to diff. 0.000089 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.642017558777368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0781 %
Double Excitation Contribution (+/-): 0.2191 % / 1.7028 %
||T1||/||T2|| : 7.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659142 |
| 2 3 | 2 1 | 81 | | -0.203434 |
| 3 2 | 1 1 | 49 | | 0.659142 |
| 3 2 | 2 1 | 50 | | -0.203434 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.045906 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.034922 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.034922 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.045906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1819 %
Double Excitation Contribution (+/-): 0.2456 % / 2.5725 %
||T1||/||T2|| : 5.8724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659390 |
| 2 3 | 2 1 | 81 | | -0.201500 |
| 3 2 | 1 1 | 49 | | -0.659390 |
| 3 2 | 2 1 | 50 | | 0.201500 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.045096 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.055989 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038331 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.038331 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.055989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197162
Printed all double excitations greater than 0.033574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.5670 %
Double Excitation Contribution (+/-): 7.9226 % / 89.5104 %
||T1||/||T2|| : 0.1623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.105678 |
| 2 3 | 2 1 | 81 | | -0.033263 |
| 3 2 | 1 1 | 49 | | -0.105678 |
| 3 2 | 2 1 | 50 | | 0.033263 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | -0.234259 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.771739 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.267638 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.267638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9046
Printed all single excitations greater than 0.032044
Printed all double excitations greater than 0.197416
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= 0.304917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287989 7.836567
2 0.305505 8.313227
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= 0.305505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287990 7.836598
2 0.305506 8.313250
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.874309964863201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1493 %
Double Excitation Contribution (+/-): 0.2168 % / 1.6339 %
||T1||/||T2|| : 7.2825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659356 |
| 2 3 | 2 1 | 81 | | -0.203790 |
| 3 2 | 1 1 | 49 | | 0.659356 |
| 3 2 | 2 1 | 50 | | -0.203790 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044471 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033645 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.033645 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198141
Printed all double excitations greater than 0.027208
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2830 %
Double Excitation Contribution (+/-): 0.2421 % / 2.4749 %
||T1||/||T2|| : 5.9837
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659707 |
| 2 3 | 2 1 | 81 | | -0.201912 |
| 3 2 | 1 1 | 49 | | -0.659707 |
| 3 2 | 2 1 | 50 | | 0.201912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.043838 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.054516 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.037156 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.037156 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197264
Printed all double excitations greater than 0.032967
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.288007 7.837056
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.891809788679780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1529 %
Double Excitation Contribution (+/-): 0.2165 % / 1.6306 %
||T1||/||T2|| : 7.2896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.659367 |
| 2 3 | 2 1 | 81 | | -0.203808 |
| 3 2 | 1 1 | 49 | | 0.659367 |
| 3 2 | 2 1 | 50 | | -0.203808 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.044409 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.033588 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.033588 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.044409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.198144
Printed all double excitations greater than 0.027182
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7625972615
Total MP2 energy: -113.1604075488
Total CC2 energy: -113.1727379930
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3363181 | 9.15168 | 73813.295 | 95.69 |
| ^1A1 | 2 | 0.4345595 | 11.82497 | 95374.785 | 93.32 |
| ^1A1 | 3 | 0.4912787 | 13.36837 | 107823.215 | 94.85 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2702812 | 7.35472 | 59319.859 | 98.90 |
| ^3A1 | 2 | 0.2995044 | 8.14993 | 65733.619 | 98.74 |
| ^3A1 | 3 | 0.4464586 | 12.14876 | 97986.329 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2900233 | 7.89193 | 63652.748 | 95.58 |
| ^1B1 | 2 | 0.4859080 | 13.22223 | 106644.471 | 91.63 |
| ^1B1 | 3 | 0.5280724 | 14.36958 | 115898.503 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2161920 | 5.88288 | 47448.659 | 99.16 |
| ^3B1 | 2 | 0.4204272 | 11.44041 | 92273.097 | 97.81 |
| ^3B1 | 3 | 0.5136001 | 13.97577 | 112722.190 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2900233 | 7.89193 | 63652.748 | 95.58 |
| ^1B2 | 2 | 0.4859080 | 13.22223 | 106644.471 | 91.63 |
| ^1B2 | 3 | 0.5280724 | 14.36958 | 115898.503 | 94.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2161920 | 5.88288 | 47448.659 | 99.16 |
| ^3B2 | 2 | 0.4204272 | 11.44041 | 92273.097 | 97.81 |
| ^3B2 | 3 | 0.5136001 | 13.97577 | 112722.190 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3249398 | 8.84206 | 71316.037 | 95.30 |
| ^1A2 | 2 | 0.3363187 | 9.15170 | 73813.419 | 94.50 |
| ^1A2 | 3 | 0.6050985 | 16.46557 | 132803.772 | 93.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2995034 | 8.14990 | 65733.402 | 98.73 |
| ^3A2 | 2 | 0.3238847 | 8.81335 | 71084.474 | 98.44 |
| ^3A2 | 3 | 0.6040697 | 16.43757 | 132577.977 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8364198721
2 ^1A1 -112.7381784938
3 ^1A1 -112.6814592741
1 ^3A1 -112.9024568239
2 ^3A1 -112.8732335843
3 ^3A1 -112.7262794228
1 ^1B1 -112.8827147329
2 ^1B1 -112.6868300263
3 ^1B1 -112.6446655544
1 ^3B1 -112.9565459923
2 ^3B1 -112.7523108241
3 ^3B1 -112.6591378983
1 ^1B2 -112.8827147329
2 ^1B2 -112.6868300263
3 ^1B2 -112.6446655544
1 ^3B2 -112.9565459923
2 ^3B2 -112.7523108241
3 ^3B2 -112.6591378983
1 ^1A2 -112.8477982187
2 ^1A2 -112.8364193056
3 ^1A2 -112.5676394778
1 ^3A2 -112.8732345716
2 ^3A2 -112.8488532938
3 ^3A2 -112.5686682764
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.1727379930
Total CCSD energy: -113.1550056401
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3149234 | 8.56950 | 69117.707 | 93.54 |
| ^1A1 | 2 | 0.4482242 | 12.19680 | 98373.847 | 92.73 |
| ^1A1 | 3 | 0.4990929 | 13.58101 | 109538.233 | 93.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2528261 | 6.87975 | 55488.906 | 98.85 |
| ^3A1 | 2 | 0.2838296 | 7.72340 | 62293.404 | 98.60 |
| ^3A1 | 3 | 0.4505699 | 12.26063 | 98888.653 | 98.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2879899 | 7.83660 | 63206.476 | 94.66 |
| ^1B1 | 2 | 0.4791795 | 13.03914 | 105167.753 | 83.49 |
| ^1B1 | 3 | 0.5253193 | 14.29467 | 115294.261 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2119810 | 5.76830 | 46524.450 | 98.95 |
| ^3B1 | 2 | 0.4209846 | 11.45558 | 92395.450 | 97.66 |
| ^3B1 | 3 | 0.5097614 | 13.87131 | 111879.698 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2879899 | 7.83660 | 63206.476 | 94.66 |
| ^1B2 | 2 | 0.4791795 | 13.03914 | 105167.753 | 83.49 |
| ^1B2 | 3 | 0.5253193 | 14.29467 | 115294.261 | 94.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2119810 | 5.76830 | 46524.450 | 98.95 |
| ^3B2 | 2 | 0.4209846 | 11.45558 | 92395.450 | 97.66 |
| ^3B2 | 3 | 0.5097614 | 13.87131 | 111879.698 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3101355 | 8.43922 | 68066.871 | 94.10 |
| ^1A2 | 2 | 0.3149228 | 8.56949 | 69117.566 | 91.66 |
| ^1A2 | 3 | 0.6035618 | 16.42375 | 132466.499 | 92.87 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2838305 | 7.72342 | 62293.596 | 98.60 |
| ^3A2 | 2 | 0.3038362 | 8.26780 | 66684.347 | 97.92 |
| ^3A2 | 3 | 0.6016537 | 16.37183 | 132047.725 | 97.89 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8400821907
2 ^1A1 -112.7067814082
3 ^1A1 -112.6559127220
1 ^3A1 -112.9021795809
2 ^3A1 -112.8711760046
3 ^3A1 -112.7044357797
1 ^1B1 -112.8670157431
2 ^1B1 -112.6758260951
3 ^1B1 -112.6296863303
1 ^3B1 -112.9430246465
2 ^3B1 -112.7340209918
3 ^3B1 -112.6452442237
1 ^1B2 -112.8670157431
2 ^1B2 -112.6758260951
3 ^1B2 -112.6296863303
1 ^3B2 -112.9430246465
2 ^3B2 -112.7340209918
3 ^3B2 -112.6452442237
1 ^1A2 -112.8448701531
2 ^1A2 -112.8400828356
3 ^1A2 -112.5514438556
1 ^3A2 -112.8711751278
2 ^3A2 -112.8511693950
3 ^3A2 -112.5533519283
Total SCF energy: -112.7625972615
Total RSTAR energy: -113.1550056401
Total CC3 energy: -113.1798162953
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3162116 | 8.60456 | 69400.424 | 91.91 |
| ^1A1 | 2 | 0.4404507 | 11.98527 | 96667.761 | 89.61 |
| ^1A1 | 3 | 0.4878043 | 13.27383 | 107060.671 | 90.72 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2588892 | 7.04473 | 56819.616 | 98.52 |
| ^3A1 | 2 | 0.2880007 | 7.83690 | 63208.855 | 98.15 |
| ^3A1 | 3 | 0.4390123 | 11.94613 | 96352.060 | 97.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2848946 | 7.75238 | 62527.141 | 93.10 |
| ^1B1 | 2 | 0.4600949 | 12.51982 | 100979.160 | 69.29 |
| ^1B1 | 3 | 0.5243309 | 14.26777 | 115077.340 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2101071 | 5.71730 | 46113.169 | 98.62 |
| ^3B1 | 2 | 0.4157446 | 11.31299 | 91245.385 | 95.27 |
| ^3B1 | 3 | 0.5026268 | 13.67717 | 110313.836 | 54.06 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2848946 | 7.75238 | 62527.141 | 93.10 |
| ^1B2 | 2 | 0.4600949 | 12.51982 | 100979.160 | 69.29 |
| ^1B2 | 3 | 0.5243309 | 14.26777 | 115077.340 | 92.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2101071 | 5.71730 | 46113.169 | 98.62 |
| ^3B2 | 2 | 0.4157446 | 11.31299 | 91245.385 | 95.27 |
| ^3B2 | 3 | 0.5026268 | 13.67717 | 110313.836 | 54.06 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3116031 | 8.47915 | 68388.979 | 92.14 |
| ^1A2 | 2 | 0.3162108 | 8.60453 | 69400.255 | 89.41 |
| ^1A2 | 3 | 0.5781409 | 15.73202 | 126887.270 | 3.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2880065 | 7.83706 | 63210.121 | 98.15 |
| ^3A2 | 2 | 0.3055063 | 8.31325 | 67050.889 | 97.28 |
| ^3A2 | 3 | 0.5377987 | 14.63425 | 118033.178 | 2.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8636046950
2 ^1A1 -112.7393655625
3 ^1A1 -112.6920119827
1 ^3A1 -112.9209270713
2 ^3A1 -112.8918155569
3 ^3A1 -112.7408040056
1 ^1B1 -112.8949216748
2 ^1B1 -112.7197213842
3 ^1B1 -112.6554853493
1 ^3B1 -112.9697092348
2 ^3B1 -112.7640717274
3 ^3B1 -112.6771894695
1 ^1B2 -112.8949216748
2 ^1B2 -112.7197213842
3 ^1B2 -112.6554853493
1 ^3B2 -112.9697092348
2 ^3B2 -112.7640717274
3 ^3B2 -112.6771894695
1 ^1A2 -112.8682131745
2 ^1A2 -112.8636054628
3 ^1A2 -112.6016753465
1 ^3A2 -112.8918097887
2 ^3A2 -112.8743099649
3 ^3A2 -112.6420175588
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 48144.505 12121.484
Date and time (Linux) : Wed Jan 22 18:48:27 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 hours 22 minutes 32 seconds
Total wall time used in DALTON: 3 hours 22 minutes 4 seconds
Date and time (Linux) : Wed Jan 22 18:48:27 2020
Host name : nazare040.cluster
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