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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 13:56:36 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.300
*******************************************************************
*********** 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 0.55724406 Isotope 1
6 : 0.00000000 0.00000000 -0.74275594 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 -0.7427559434
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
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 : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.244688 0.000000 1.000000 0.000000
IC 3.244688 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 155755.79 MHz ( 5.195454 cm-1)
@ Nuclear repulsion energy : 36.923076923077 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 0.00141679 0.00360113 0.01201207
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.27 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
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
-0.045869
Huckel EWMO eigenvalues for symmetry : 2
-0.831542 -0.191558
Huckel EWMO eigenvalues for symmetry : 3
-0.831542 -0.191558
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:56:37 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.59 seconds
@ 1 -110.431568166 6.06D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.961595
@ MULPOP C -0.72; O 0.72;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.310743436 1.80D+00 -8.79D-01 5 1 1 0
Virial theorem: -V/T = 1.915690
@ MULPOP C 0.31; O -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.391616886 2.66D-01 -8.09D-02 5 1 1 0
Virial theorem: -V/T = 1.937193
@ MULPOP C 0.07; O -0.07;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.396414427 8.79D-02 -4.80D-03 5 1 1 0
Virial theorem: -V/T = 1.935988
@ MULPOP C 0.11; O -0.11;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.396899811 2.17D-02 -4.85D-04 5 1 1 0
Virial theorem: -V/T = 1.936431
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 6 -111.396938403 3.22D-03 -3.86D-05 5 1 1 0
Virial theorem: -V/T = 1.936406
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 7 -111.396939455 4.27D-04 -1.05D-06 5 1 1 0
Virial theorem: -V/T = 1.936419
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 8 -111.396939476 6.66D-05 -2.05D-08 5 1 1 0
Virial theorem: -V/T = 1.936417
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 9 -111.396939476 8.32D-06 -4.82D-10 5 1 1 0
Virial theorem: -V/T = 1.936417
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 10 -111.396939476 1.07D-06 -7.96D-12 5 1 1 0
Virial theorem: -V/T = 1.936417
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 11 -111.396939476 2.69D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -111.396939476119 2.69D-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 -20.63874716 -11.25488456 -1.71894595 -0.80746539 -0.48131238
0.19001674 0.23684275 0.39484627 0.57248380 0.72421391
0.79038903 0.81960401 1.13190979 1.36267586 1.63778971
1.78394123 1.78490446 1.94656766 2.16468153 2.20780315
2.43069925 2.90005641 3.37861586 3.71711049 4.02928174
2 B1 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420
1.00867130 1.62395877 1.88832873 2.11455945 2.31374540
2.37783916 3.23331384 3.64227307 4.08453625 4.46919654
5.23388298 5.68373502 5.79504982 6.27703147 6.32220377
7.78478488
3 B2 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420
1.00867130 1.62395877 1.88832873 2.11455945 2.31374540
2.37783916 3.23331384 3.64227307 4.08453625 4.46919654
5.23388298 5.68373502 5.79504982 6.27703147 6.32220377
7.78478488
4 A2 0.57248380 1.36267586 1.78394123 2.20780315 3.71711049
4.02928174 4.65832759 5.09838155 5.83874544 7.45402269
8.07952851 9.45700948 11.06669452 12.07347673 14.11060846
22.68666655
E(LUMO) : 0.19001674 au (symmetry 1)
- E(HOMO) : -0.48131238 au (symmetry 1)
------------------------------------------
gap : 0.67132912 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.533 0.929
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.396939476119
@ Nuclear repulsion: 36.923076923077
@ Electronic energy: -148.320016399196
@ Final gradient norm: 0.000000269007
Date and time (Linux) : Wed Jan 22 13:56:38 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0048 1.0062 -0.0279 -0.0003 -0.0068 0.0063 -0.0104
2 C :s 0.0114 0.0587 0.8295 -0.4904 0.5500 -0.0948 -0.3100
3 C :s 0.0009 0.0065 -0.0933 0.0120 0.0060 0.2136 0.4678
4 C :s -0.0156 -0.0574 -0.3918 0.2035 0.1796 5.7873 -8.3756
5 C :s -0.0048 -0.0230 -0.2324 0.2031 0.3433 5.6461 4.4405
6 C :pz 0.0079 0.0880 0.8047 -0.6762 -0.7795 0.1095 0.2352
7 C :pz -0.0092 -0.0780 -0.1953 0.1379 0.1588 1.0053 2.9696
8 C :pz 0.0006 -0.0206 -0.2865 0.2151 0.0578 2.1857 -10.7153
9 C :pz -0.0020 -0.0220 -0.1976 0.1782 0.0894 1.6846 -2.3199
10 C :dxx -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285
11 C :dyy -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285
12 C :dzz 0.0002 0.0005 0.0216 -0.0167 -0.0064 0.0569 0.0696
13 C :dxx 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718
14 C :dyy 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718
15 C :dzz -0.0020 -0.0149 -0.0513 0.0401 0.0288 -0.0646 -0.4905
16 C :dxx 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786
17 C :dyy 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786
18 C :dzz 0.0010 0.0040 0.0100 -0.0046 -0.0405 -0.0992 -3.2364
19 C :fxxz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178
20 C :fyyz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178
21 C :fzzz 0.0004 0.0030 0.0064 -0.0051 -0.0034 -0.0233 -0.0313
22 C :fxxz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674
23 C :fyyz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674
24 C :fzzz -0.0010 -0.0047 -0.0078 0.0043 0.0143 0.0367 0.7166
25 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212
26 C :g500 -0.0005 -0.0033 -0.0053 0.0070 0.0055 0.0264 0.0423
27 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328
28 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212
29 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328
31 O :s 1.0022 -0.0092 -0.0125 -0.0039 -0.0011 -0.0389 0.0128
32 O :s 0.0185 0.0283 0.9406 0.2710 -0.2594 -0.3161 0.1529
33 O :s 0.0009 -0.0045 -0.0292 0.0283 0.0149 0.2292 -0.0350
34 O :s 0.0057 0.0414 -0.0742 0.1355 -0.1166 -2.4685 -2.2181
35 O :s -0.0090 -0.0222 -0.2249 0.1146 0.0308 -8.0747 18.5481
36 O :pz -0.0192 -0.0295 -0.4713 1.0152 0.1060 -0.1924 0.0258
37 O :pz 0.0063 -0.0096 0.0038 0.0292 0.0097 -0.3140 -0.3351
38 O :pz 0.0080 0.0494 0.2074 -0.3724 -0.0325 3.2301 3.0434
39 O :pz 0.0054 0.0105 0.1132 -0.1053 -0.0598 0.8442 -2.9545
40 O :dxx -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021
41 O :dyy -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021
42 O :dzz 0.0007 0.0003 0.0034 -0.0012 -0.0025 0.0148 -0.0097
43 O :dxx -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070
44 O :dyy -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070
45 O :dzz -0.0029 0.0110 0.0252 -0.0209 -0.0186 -0.1029 -0.1490
46 O :dxx -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069
47 O :dyy -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069
48 O :dzz -0.0002 -0.0049 0.0003 0.0430 -0.0018 -0.0300 -0.9706
49 O :fxxz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083
50 O :fyyz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083
52 O :fxxz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304
53 O :fyyz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304
54 O :fzzz -0.0001 -0.0056 -0.0137 0.0254 0.0058 -0.1838 -0.1291
57 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034
59 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034
60 O :g500 0.0002 -0.0008 -0.0009 0.0017 0.0004 0.0019 -0.0111
Orbital 8 9 10 11 12 13 14
1 C :s -0.0085 0.0000 -0.0370 0.0070 -0.0143 -0.0015 0.0000
2 C :s 0.0829 0.0000 -0.2796 0.1437 0.4476 -0.1281 -0.0000
3 C :s 1.7745 -0.0000 0.2513 2.1558 0.8580 2.9421 0.0000
4 C :s 20.6368 0.0000 -9.2197 -4.9218 -9.4587 39.9033 0.0000
5 C :s -1.9673 -0.0000 -6.1316 1.0673 6.6428 0.3725 0.0000
6 C :pz 0.0767 -0.0000 0.1277 -0.3040 -0.5151 -0.8320 0.0000
7 C :pz -1.4928 0.0000 -3.4536 6.9008 5.9341 -2.3490 -0.0000
8 C :pz 15.7083 -0.0000 -1.6724 -12.1852 -21.7426 36.6250 0.0000
9 C :pz -0.5600 -0.0000 -2.5964 -1.2478 -1.4802 0.8149 0.0000
10 C :dxx 0.0128 -0.1971 -0.0032 0.0069 0.0739 0.0639 0.0829
11 C :dyy 0.0128 0.1971 -0.0032 0.0069 0.0739 0.0639 -0.0829
12 C :dzz 0.0797 0.0000 -0.0627 0.0847 0.1870 0.1024 0.0000
13 C :dxx -0.0817 1.0002 0.7258 -0.7205 -1.0598 -0.5564 -0.1946
14 C :dyy -0.0817 -1.0002 0.7258 -0.7205 -1.0598 -0.5564 0.1946
15 C :dzz -0.0953 0.0000 -1.0721 1.0201 -1.6551 0.5116 -0.0000
16 C :dxx 1.7018 -0.6678 1.6631 -3.3902 -3.3518 1.8849 0.5566
17 C :dyy 1.7018 0.6678 1.6631 -3.3902 -3.3518 1.8849 -0.5566
18 C :dzz 2.7288 -0.0000 -0.8414 -2.2444 -6.3253 5.0881 0.0000
19 C :fxxz -0.0548 0.0003 0.0675 -0.0757 -0.0405 -0.1402 0.0566
20 C :fyyz -0.0548 -0.0003 0.0675 -0.0757 -0.0405 -0.1402 -0.0566
21 C :fzzz -0.0545 0.0000 -0.0179 0.0048 -0.0920 -0.1094 -0.0000
22 C :fxxz -1.0055 -0.0513 -0.3304 1.4750 1.6953 -2.2108 0.2478
23 C :fyyz -1.0055 0.0513 -0.3304 1.4750 1.6953 -2.2108 -0.2478
24 C :fzzz -0.9908 0.0000 -0.7306 1.6577 1.3101 -2.0063 -0.0000
25 C :g500 0.0082 -0.0947 -0.0174 0.0309 0.0448 0.0314 0.0346
26 C :g500 0.0165 0.0000 -0.0348 0.0617 0.0896 0.0629 -0.0000
27 C :g500 0.0503 -0.1006 0.0482 -0.0508 0.1069 0.0688 0.0877
28 C :g500 0.0082 0.0947 -0.0174 0.0309 0.0448 0.0314 -0.0346
29 C :g500 0.0503 0.1006 0.0482 -0.0508 0.1069 0.0688 -0.0877
30 C :g500 0.0372 -0.0000 0.0358 -0.0643 0.0247 0.0365 0.0000
31 O :s 0.0165 -0.0000 0.0559 0.0985 -0.0346 0.0191 0.0000
32 O :s 0.0769 -0.0000 -0.1045 0.1353 -0.1287 0.0115 0.0000
33 O :s -0.1381 -0.0000 0.5484 -2.4824 0.9708 -0.7206 0.0000
34 O :s -3.5239 -0.0000 7.9824 -13.8923 -1.9231 -11.9815 0.0000
35 O :s -21.9628 -0.0000 7.2855 36.0032 24.6496 -39.1253 -0.0000
36 O :pz -0.2214 0.0000 -0.0800 -0.1397 0.0630 0.4651 -0.0000
37 O :pz -0.2979 -0.0000 0.2635 -0.1695 -0.8762 -0.6617 -0.0000
38 O :pz 3.6015 0.0000 -5.2053 6.1059 7.1198 8.8864 0.0000
39 O :pz 7.3571 0.0000 2.3254 -6.8157 -2.9463 7.8299 0.0000
40 O :dxx -0.0068 -0.0009 -0.0187 -0.0423 0.0212 -0.0065 -0.0424
41 O :dyy -0.0068 0.0009 -0.0187 -0.0423 0.0212 -0.0065 0.0424
42 O :dzz -0.0029 0.0000 -0.0384 -0.0266 -0.0050 -0.0060 -0.0000
43 O :dxx -0.0194 -0.0169 -0.0237 -0.0953 0.0807 -0.0231 0.0736
44 O :dyy -0.0194 0.0169 -0.0237 -0.0953 0.0807 -0.0231 -0.0736
45 O :dzz -0.0413 0.0000 0.4127 -0.7415 -0.2004 -0.3053 -0.0000
46 O :dxx -0.1030 0.0464 0.2736 -2.8412 0.2718 -0.7608 -0.9867
47 O :dyy -0.1030 -0.0464 0.2736 -2.8412 0.2718 -0.7608 0.9867
48 O :dzz -0.7684 -0.0000 -0.1036 -3.1873 -1.2802 -1.7361 -0.0000
49 O :fxxz -0.0062 0.0030 0.0195 -0.0101 -0.0242 -0.0227 0.0029
50 O :fyyz -0.0062 -0.0030 0.0195 -0.0101 -0.0242 -0.0227 -0.0029
51 O :fzzz 0.0033 -0.0000 -0.0051 0.0257 0.0164 0.0109 0.0000
52 O :fxxz -0.1313 -0.0155 0.4049 -0.4047 -0.5476 -0.3809 0.1745
53 O :fyyz -0.1313 0.0155 0.4049 -0.4047 -0.5476 -0.3809 -0.1745
54 O :fzzz -0.1051 -0.0000 0.3783 -0.2693 -0.2912 -0.3576 -0.0000
55 O :g500 -0.0016 0.0012 -0.0038 -0.0164 0.0107 -0.0046 -0.0109
56 O :g500 -0.0032 0.0000 -0.0076 -0.0328 0.0214 -0.0092 -0.0000
57 O :g500 0.0001 -0.0000 -0.0262 -0.0164 0.0103 0.0078 -0.0310
58 O :g500 -0.0016 -0.0012 -0.0038 -0.0164 0.0107 -0.0046 0.0109
59 O :g500 0.0001 0.0000 -0.0262 -0.0164 0.0103 0.0078 0.0310
60 O :g500 -0.0060 -0.0000 -0.0179 -0.0071 -0.0218 -0.0043 -0.0000
Orbital 15
1 C :s -0.1411
2 C :s -0.8196
3 C :s 6.3852
4 C :s -14.6984
5 C :s -1.4035
6 C :pz -0.1899
7 C :pz -0.8839
8 C :pz -12.2877
9 C :pz -1.5992
10 C :dxx -0.0153
11 C :dyy -0.0153
12 C :dzz 0.4243
13 C :dxx 0.7030
14 C :dyy 0.7030
15 C :dzz -4.5221
16 C :dxx 0.6094
17 C :dyy 0.6094
18 C :dzz -3.1147
21 C :fzzz -0.1813
22 C :fxxz 0.0963
23 C :fyyz 0.0963
24 C :fzzz -0.7486
26 C :g500 -0.0134
27 C :g500 0.2998
29 C :g500 0.2998
30 C :g500 0.2510
32 O :s 0.2528
33 O :s 2.4204
34 O :s 10.9828
35 O :s 7.5243
37 O :pz -0.6107
38 O :pz 1.7854
39 O :pz 2.3673
40 O :dxx 0.0215
41 O :dyy 0.0215
42 O :dzz -0.0440
43 O :dxx 0.0871
44 O :dyy 0.0871
45 O :dzz 0.4285
46 O :dxx 2.1353
47 O :dyy 2.1353
48 O :dzz -1.9234
51 O :fzzz 0.0141
52 O :fxxz -0.0110
53 O :fyyz -0.0110
54 O :fzzz 0.3271
55 O :g500 0.0126
56 O :g500 0.0252
58 O :g500 0.0126
60 O :g500 -0.0433
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282
2 C :px -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114
3 C :px -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507
4 C :px -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599
5 C :dxz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296
6 C :dxz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386
7 C :dxz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317
8 C :fxxx 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
9 C :fxyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
10 C :fxzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230
11 C :fxxx -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
12 C :fxyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
13 C :fxzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221
14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635
17 O :px 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034
18 O :px -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306
19 O :px -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436
20 O :px -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570
21 O :dxz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855
22 O :dxz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595
23 O :dxz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834
24 O :fxxx 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
25 O :fxyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
26 O :fxzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382
27 O :fxxx 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
28 O :fxyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
29 O :fxzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975
30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811
Orbital 8 9 10 11
1 C :px -0.0000 -0.4427 -0.7300 -0.7002
2 C :px 0.0000 0.8562 1.7093 4.2957
3 C :px -0.0000 1.1537 -13.4883 -2.5859
4 C :px 0.0000 0.6729 0.5683 0.3414
5 C :dxz -0.0000 0.4453 -0.6766 0.6884
6 C :dxz 0.0000 -1.2095 2.9203 -0.1081
7 C :dxz 0.0000 2.3940 -1.4415 0.8867
8 C :fxxx 0.0221 0.0064 0.1204 -0.0642
9 C :fxyy -0.0662 0.0064 0.1204 -0.0642
10 C :fxzz 0.0000 0.1603 0.0826 0.2645
11 C :fxxx -0.2208 0.0895 1.6001 1.0294
12 C :fxyy 0.6625 0.0895 1.6001 1.0294
13 C :fxzz 0.0000 1.5389 1.7204 0.3559
14 C :g500 -0.0093 0.1456 -0.2783 0.1347
15 C :g500 0.0280 0.1456 -0.2783 0.1347
16 C :g500 -0.0000 0.3193 -0.2592 0.1513
17 O :px 0.0000 0.4865 -0.1111 0.2743
18 O :px -0.0000 1.5105 -1.4114 4.1075
19 O :px -0.0000 -10.7380 5.6040 -18.1787
20 O :px -0.0000 -1.3675 1.7476 0.0132
21 O :dxz -0.0000 -0.0150 -0.0179 0.0171
22 O :dxz 0.0000 0.5105 0.1108 0.5840
23 O :dxz 0.0000 0.1381 -1.2527 2.8665
24 O :fxxx -0.0021 0.0309 -0.0180 0.0605
25 O :fxyy 0.0062 0.0309 -0.0180 0.0605
26 O :fxzz -0.0000 -0.0120 -0.0135 -0.0249
27 O :fxxx 0.0120 0.8065 -0.6099 1.8443
28 O :fxyy -0.0360 0.8065 -0.6099 1.8443
29 O :fxzz 0.0000 0.9836 -0.4516 1.3476
30 O :g500 -0.0021 -0.0020 -0.0106 -0.0089
31 O :g500 0.0062 -0.0020 -0.0106 -0.0089
32 O :g500 -0.0000 -0.0114 -0.0430 0.0644
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282
2 C :py -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114
3 C :py -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507
4 C :py -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599
5 C :dyz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296
6 C :dyz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386
7 C :dyz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317
8 C :fxxy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
9 C :fyyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
10 C :fyzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230
11 C :fxxy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
12 C :fyyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
13 C :fyzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221
14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635
17 O :py 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034
18 O :py -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306
19 O :py -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436
20 O :py -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570
21 O :dyz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855
22 O :dyz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595
23 O :dyz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834
24 O :fxxy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
25 O :fyyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
26 O :fyzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382
27 O :fxxy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
28 O :fyyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
29 O :fyzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975
30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811
Orbital 8 9 10 11
1 C :py -0.0000 -0.4427 -0.7300 -0.7002
2 C :py 0.0000 0.8562 1.7093 4.2957
3 C :py -0.0000 1.1537 -13.4883 -2.5859
4 C :py 0.0000 0.6729 0.5683 0.3414
5 C :dyz -0.0000 0.4453 -0.6766 0.6884
6 C :dyz 0.0000 -1.2095 2.9203 -0.1081
7 C :dyz 0.0000 2.3940 -1.4415 0.8867
8 C :fxxy -0.0662 0.0064 0.1204 -0.0642
9 C :fyyy 0.0221 0.0064 0.1204 -0.0642
10 C :fyzz 0.0000 0.1603 0.0826 0.2645
11 C :fxxy 0.6625 0.0895 1.6001 1.0294
12 C :fyyy -0.2208 0.0895 1.6001 1.0294
13 C :fyzz 0.0000 1.5389 1.7204 0.3559
14 C :g500 0.0280 0.1456 -0.2783 0.1347
15 C :g500 -0.0093 0.1456 -0.2783 0.1347
16 C :g500 -0.0000 0.3193 -0.2592 0.1513
17 O :py 0.0000 0.4865 -0.1111 0.2743
18 O :py -0.0000 1.5105 -1.4114 4.1075
19 O :py -0.0000 -10.7380 5.6040 -18.1787
20 O :py -0.0000 -1.3675 1.7476 0.0132
21 O :dyz -0.0000 -0.0150 -0.0179 0.0171
22 O :dyz 0.0000 0.5105 0.1108 0.5840
23 O :dyz 0.0000 0.1381 -1.2527 2.8665
24 O :fxxy 0.0062 0.0309 -0.0180 0.0605
25 O :fyyy -0.0021 0.0309 -0.0180 0.0605
26 O :fyzz -0.0000 -0.0120 -0.0135 -0.0249
27 O :fxxy -0.0360 0.8065 -0.6099 1.8443
28 O :fyyy 0.0120 0.8065 -0.6099 1.8443
29 O :fyzz -0.0000 0.9836 -0.4516 1.3476
30 O :g500 0.0062 -0.0020 -0.0106 -0.0089
31 O :g500 -0.0021 -0.0020 -0.0106 -0.0089
32 O :g500 -0.0000 -0.0114 -0.0430 0.0644
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3942 0.1659 1.1409 0.3716 -2.3361 -1.1945 -0.7822
2 C :dxy -2.0004 -0.3893 -7.2156 -3.8576 10.4316 7.9962 1.1298
3 C :dxy 1.3355 1.1132 0.8656 -0.6414 -1.0540 0.0663 -0.5004
4 C :fxyz -0.0007 0.1131 -0.1112 -0.1888 -0.1541 0.5613 -0.1452
5 C :fxyz 0.1025 0.4956 0.0260 -2.4287 0.0814 1.1249 -1.3817
6 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362
7 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362
8 C :g500 0.2011 0.1754 0.5664 -0.0376 -1.2045 -0.3116 -0.5116
9 O :dxy 0.0018 -0.0848 0.0233 0.0284 0.0011 -0.0614 0.1175
10 O :dxy 0.0339 0.1472 -0.1022 0.0417 -0.4388 0.4351 0.3862
11 O :dxy -0.0928 -1.9734 0.7559 2.9146 0.3962 -2.4704 1.6151
12 O :fxyz -0.0060 0.0059 -0.0162 -0.0029 0.0315 0.0261 0.0517
13 O :fxyz 0.0310 0.3489 -0.1174 -0.7999 -0.3796 1.7308 -1.8254
14 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883
15 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883
16 O :g500 0.0001 -0.0620 0.0436 0.1030 0.0150 -0.1855 0.1389
Orbital 8 9 10
1 C :dxy 0.0000 0.0296 -0.4279
2 C :dxy 0.0000 -1.5061 8.3376
3 C :dxy 0.0000 -0.2957 -0.4531
4 C :fxyz 0.0000 0.0350 -0.1028
5 C :fxyz 0.0000 -1.2921 0.2006
6 C :g500 -0.2879 0.1817 -0.9842
7 C :g500 0.2879 0.1817 -0.9842
8 C :g500 -0.0000 -0.9627 -0.9285
9 O :dxy 0.0000 0.1198 0.0351
10 O :dxy -0.0000 0.3967 -0.0782
11 O :dxy -0.0000 1.2492 -0.2506
12 O :fxyz 0.0000 -0.1318 -0.0511
13 O :fxyz 0.0000 -0.4593 0.0879
14 O :g500 -0.0029 0.0874 0.0008
15 O :g500 0.0029 0.0874 0.0008
16 O :g500 -0.0000 0.1780 0.0576
Total CPU time used in SIRIUS : 2.63 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 13:56:38 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -111.8152102374385777
Iter. 1: Coupled cluster CC2 energy : -111.8151823160908975
Iter. 2: Coupled cluster CC2 energy : -111.8166479765760783
Iter. 3: Coupled cluster CC2 energy : -111.8167664704951818
Iter. 4: Coupled cluster CC2 energy : -111.8167238823463236
Iter. 5: Coupled cluster CC2 energy : -111.8167242955889833
Iter. 6: Coupled cluster CC2 energy : -111.8167256101245215
Iter. 7: Coupled cluster CC2 energy : -111.8167255885063014
Iter. 8: Coupled cluster CC2 energy : -111.8167255405238336
Iter. 9: Coupled cluster CC2 energy : -111.8167255458260314
CC2 energy converged to within 0.10D-07 is -111.816725545826
Final 2-norm of the CC vector function: 3.21993303D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3969394761
Total MP2 energy: -111.8152102374
Total CC2 energy: -111.8167255458
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4314081929 11.7392140881
2 0.4796042855 13.0506964807
3 0.6199746975 16.8703696947
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.385317352932645
@@ 1 2 -111.337121260353527
@@ 1 3 -111.196750848306749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8716 %
Double Excitation Contribution : 3.1284 %
||T1||/||T2|| : 5.5646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.976194 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062508 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.074128 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.049380 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.048394 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.037906 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.048394 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.037906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196847
Printed all double excitations greater than 0.035375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5394 %
Double Excitation Contribution : 2.4606 %
||T1||/||T2|| : 6.2960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.973865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.044751 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088705 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.047540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.197524
Printed all double excitations greater than 0.031373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6578 %
Double Excitation Contribution : 3.3422 %
||T1||/||T2|| : 5.3778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.967642 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.050124 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.087926 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.060858 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.047896 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | 39283 | 0.037030 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.047896 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | 48428 | 0.037030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196629
Printed all double excitations greater than 0.036563
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.221
Start vector guessed from diagonal
... selected element no.222
Start vector guessed from diagonal
... selected element no.223
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4014189558 10.9231654346
2 0.4441038968 12.0846817641
3 0.6024242196 16.3927968965
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.415306590058080
@@ 1 2 -111.372621649057237
@@ 1 3 -111.214301326240047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3989 %
Double Excitation Contribution (+/-): 0.1458 % / 0.4552 %
||T1||/||T2|| : 12.8596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.827513 |
| 1 1 | 2 5 | 222 | | 0.525816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019712 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.020611 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.018388 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.018388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2436 %
Double Excitation Contribution (+/-): 0.1547 % / 0.6016 %
||T1||/||T2|| : 11.4548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.522022 |
| 1 1 | 2 5 | 222 | | 0.816077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.042086 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.022906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199242
Printed all double excitations greater than 0.017394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0723 %
Double Excitation Contribution (+/-): 0.2159 % / 0.7118 %
||T1||/||T2|| : 10.3340
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.943470 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.029552 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.031514 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.021252 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.022700 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.022700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019264
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4164777986 11.3329373913
2 0.5644668093 15.3599232225
3 0.6617268738 18.0065042048
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.400247747273909
@@ 2 2 -111.252258736493374
@@ 2 3 -111.154998672034282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6064 %
Double Excitation Contribution : 3.3936 %
||T1||/||T2|| : 5.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.972812 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.071663 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.093376 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.055953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution : 2.5047 %
||T1||/||T2|| : 6.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.958743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.036302 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.040765 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.050882 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.037982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5822 %
Double Excitation Contribution : 4.4178 %
||T1||/||T2|| : 4.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.943510 |
| 2 1 | 3 4 | 96 | | -0.205778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.063409 |
| 2 1 1 1 | 5 30 4 3 | 98 140 | 31512 | -0.042802 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.048784 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060465 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.056105 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.062459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042037
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3730691940 10.1517291743
2 0.5049737299 13.7410341790
3 0.6484578009 17.6454343651
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.443656351844666
@@ 2 2 -111.311751815970865
@@ 2 3 -111.168267744895275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4453 %
Double Excitation Contribution (+/-): 0.1102 % / 0.4445 %
||T1||/||T2|| : 13.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.888127 |
| 2 1 | 2 5 | 126 | | 0.363477 |
| 2 1 | 3 5 | 127 | | -0.263461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.015442 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.018316 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.027991 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1582 % / 0.5608 %
||T1||/||T2|| : 11.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.417696 |
| 2 1 | 2 5 | 126 | | 0.850517 |
| 2 1 | 3 5 | 127 | | -0.243979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023061 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023616 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.018485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.4554 % / 1.0318 %
||T1||/||T2|| : 8.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.912235 |
| 2 1 | 2 4 | 95 | | 0.261707 |
| 2 1 | 3 4 | 96 | | -0.255837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029216 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.025214 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028740 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.024659 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.028691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4164777986 11.3329373913
2 0.5644668093 15.3599232225
3 0.6617268738 18.0065042048
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.400247747273838
@@ 3 2 -111.252258736492962
@@ 3 3 -111.154998672034239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6064 %
Double Excitation Contribution : 3.3936 %
||T1||/||T2|| : 5.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.972812 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.071663 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.093376 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.055953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196577
Printed all double excitations greater than 0.036843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4953 %
Double Excitation Contribution : 2.5047 %
||T1||/||T2|| : 6.2390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.958743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.036302 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.040765 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.037982 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.050882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.197479
Printed all double excitations greater than 0.031653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5822 %
Double Excitation Contribution : 4.4178 %
||T1||/||T2|| : 4.6514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.943510 |
| 3 1 | 3 4 | 96 | | -0.205778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.063409 |
| 3 1 1 1 | 5 30 4 3 | 98 140 | 31512 | -0.042802 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.056105 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.062459 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.048784 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.195532
Printed all double excitations greater than 0.042037
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no.126
Start vector guessed from diagonal
... selected element no. 94
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3730691940 10.1517291743
2 0.5049737299 13.7410341790
3 0.6484578009 17.6454343651
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.443656351844595
@@ 3 2 -111.311751815970638
@@ 3 3 -111.168267744895218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4453 %
Double Excitation Contribution (+/-): 0.1102 % / 0.4445 %
||T1||/||T2|| : 13.3894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.888127 |
| 3 1 | 2 5 | 126 | | 0.363477 |
| 3 1 | 3 5 | 127 | | -0.263461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.015442 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.018316 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.027991 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014896
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2811 %
Double Excitation Contribution (+/-): 0.1582 % / 0.5608 %
||T1||/||T2|| : 11.7514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.417696 |
| 3 1 | 2 5 | 126 | | 0.850517 |
| 3 1 | 3 5 | 127 | | -0.243979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.023061 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023616 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.018485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199280
Printed all double excitations greater than 0.016958
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5129 %
Double Excitation Contribution (+/-): 0.4554 % / 1.0318 %
||T1||/||T2|| : 8.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.912235 |
| 3 1 | 2 4 | 95 | | 0.261707 |
| 3 1 | 3 4 | 96 | | -0.255837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.029216 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.024659 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028691 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028740 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.025214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024389
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7177372063 19.5306228833
2 0.8156327048 22.1944949046
3 0.8157345080 22.1972651093
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.098988339492962
@@ 4 2 -111.001092841024374
@@ 4 3 -111.000991037870790
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8385 %
Double Excitation Contribution : 3.1615 %
||T1||/||T2|| : 5.5345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.981139 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.050226 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058572 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.063041 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.042298 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.049449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196813
Printed all double excitations greater than 0.035561
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5771 %
Double Excitation Contribution : 3.4229 %
||T1||/||T2|| : 5.3118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.646151 |
| 3 2 | 1 1 | 81 | | -0.646151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | -0.009158 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009636 |
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | 0.007881 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | -0.009571 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009158 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009636 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.015983 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.013174 |
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.007881 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.015983 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.009571 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.013174 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | 0.008272 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011266 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | 0.007958 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | 0.010950 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | 0.013861 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | 0.009172 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | -0.009224 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | -0.008272 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011266 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | -0.013861 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.009172 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | 0.009224 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | 0.008272 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | 0.013861 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | 0.009172 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | -0.009224 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011266 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.007958 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.010950 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008272 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.013861 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.009172 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.009224 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011266 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | -0.008818 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | 0.026876 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | 0.020715 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | 0.010608 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | 0.014483 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | -0.019444 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.008177 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | -0.008915 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | 0.008889 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.036806 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | 0.011061 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | 0.008818 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | -0.009236 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | -0.012464 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.023769 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | -0.016021 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | 0.008442 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | -0.009002 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.030848 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | 0.030475 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | -0.014522 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | -0.014840 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | 0.008687 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | 0.007408 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010962 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008818 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.009236 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.012464 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.023769 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.016021 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | -0.008442 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.009002 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.030848 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030475 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.014522 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.014840 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | 0.010962 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.026876 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.020715 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.010608 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014483 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019444 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.008177 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.008915 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.030848 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033331 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.014659 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.017420 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.007408 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | 0.008818 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.030848 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | 0.033331 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | -0.014659 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | -0.017420 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.008889 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.036806 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011061 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.008687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.196547
Printed all double excitations greater than 0.007400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2846 %
Double Excitation Contribution : 3.7154 %
||T1||/||T2|| : 5.0907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.653107 |
| 3 2 | 1 1 | 81 | | 0.653107 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010968 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 14077 | -0.008022 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009561 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | -0.009757 |
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.008336 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.009990 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 14527 | -0.008022 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.009262 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009229 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009561 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.009229 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009757 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.028887 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.022150 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.018170 |
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.008336 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.022150 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.008013 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.009990 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.018170 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.008302 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | -0.011331 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | 28180 | -0.008132 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.011295 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014043 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.008965 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.009175 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | -0.010652 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010652 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | 38771 | -0.008132 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.011295 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.008302 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014043 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.008965 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.009175 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011331 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009691 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.009494 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.027421 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.021065 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010860 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.014761 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.019784 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | -0.008348 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | 78217 | 0.009067 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | 78257 | -0.009092 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.037491 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011187 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008868 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.009368 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | 78262 | 0.012649 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | 0.024139 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016200 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.008558 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009086 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032683 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030753 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.014662 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.014754 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.007794 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.011154 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008868 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.009368 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | 88709 | 0.012649 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.024139 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.016200 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | -0.008558 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.009086 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032683 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.030753 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.014662 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.014754 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.011154 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.027421 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.021065 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.010860 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.014761 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.019784 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.008348 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | 88664 | 0.009067 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035703 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.034706 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.015152 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.017738 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035703 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034706 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.015152 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.017738 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | 88704 | -0.009092 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.037491 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011187 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.007794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.196249
Printed all double excitations greater than 0.007710
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 65
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6974482412 18.9785320573
2 0.8031693722 21.8553503716
3 0.8156754049 22.1956568331
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.119277304646317
@@ 4 2 -111.013556173664810
@@ 4 3 -111.001050140936528
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3933 %
Double Excitation Contribution (+/-): 0.1214 % / 0.4853 %
||T1||/||T2|| : 12.7994
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979164 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.020930 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027890 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.019370 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.015673 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.015673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015578
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8894 %
Double Excitation Contribution (+/-): 0.3262 % / 0.7844 %
||T1||/||T2|| : 9.4361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.623502 |
| 2 3 | 2 1 | 113 | | 0.213613 |
| 3 2 | 1 1 | 81 | | 0.623502 |
| 3 2 | 2 1 | 82 | | 0.213613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004342 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.004598 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.004451 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004342 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.004598 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.008330 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.006651 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.008330 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.004451 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.006651 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005015 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004261 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005370 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.008140 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.005735 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.006069 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.008140 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.005735 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.006069 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005370 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004261 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005015 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.005320 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.011514 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.012611 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.008669 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.009758 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.004552 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.004971 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.006663 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006812 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008020 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009196 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.004235 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004239 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.012053 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.017263 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005629 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005186 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.004249 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.004561 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004289 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.005941 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.009179 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.011298 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005651 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007657 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004345 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012523 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012372 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.013976 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007310 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.006744 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.006886 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007012 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.004708 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.004323 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004755 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.005197 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | -0.004802 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.004249 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.004561 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004289 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.005941 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.009179 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.011298 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005651 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007657 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004345 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012523 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013976 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.006744 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007012 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012372 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007310 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004755 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005197 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.004802 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.011514 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.012611 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.008669 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.009758 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.004552 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004971 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.006663 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006812 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.008020 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.009196 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | -0.004235 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013979 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015872 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006997 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008437 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.004323 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013979 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015872 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.006997 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008437 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004239 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.012053 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.017263 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005629 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005186 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.004708 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.004215
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7265 %
Double Excitation Contribution (+/-): 0.3730 % / 0.9006 %
||T1||/||T2|| : 8.8047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.652817 |
| 3 2 | 1 1 | 81 | | 0.652817 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | -0.005479 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004808 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.004894 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005057 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | -0.004601 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | -0.004718 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004808 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | -0.004718 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | 0.004894 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005681 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.013551 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010804 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.008678 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010804 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005057 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.008678 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005326 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005326 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005326 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.005326 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | 0.004909 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | -0.004909 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.012364 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.013573 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.009297 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.010462 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.004899 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005356 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.007133 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.007313 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.008566 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.009820 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.013059 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018586 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006176 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005589 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.004956 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004667 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006295 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.009795 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.012004 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006196 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008093 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004548 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.014064 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.013923 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014854 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.008256 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.007151 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007439 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007306 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005056 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.005536 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005092 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | -0.004956 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | 0.004667 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | 0.006295 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.009795 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012004 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | -0.006196 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | 0.008093 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | 0.004548 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.014064 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | -0.014854 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | 0.007151 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | 0.007306 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | -0.013923 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | 0.008256 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005056 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.005536 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.005092 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | 0.012364 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | -0.013573 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | 0.009297 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | -0.010462 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.004899 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005356 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.007133 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.007313 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.008566 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.009820 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.017099 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | -0.017373 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | 0.007586 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | 0.008988 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.017099 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.017373 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.007586 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008988 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | 0.013059 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | -0.018586 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006176 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005589 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | 0.007439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.198722
Printed all double excitations greater than 0.004514
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -111.8167255458260314
Iter. 1: Coupled cluster CCSD energy : -111.8225383164771074
Iter. 2: Coupled cluster CCSD energy : -111.8269335949425454
Iter. 3: Coupled cluster CCSD energy : -111.8268502509731235
Iter. 4: Coupled cluster CCSD energy : -111.8267999462094195
Iter. 5: Coupled cluster CCSD energy : -111.8268081732057198
Iter. 6: Coupled cluster CCSD energy : -111.8268081094754081
Iter. 7: Coupled cluster CCSD energy : -111.8268078907202607
Iter. 8: Coupled cluster CCSD energy : -111.8268078666751109
Iter. 9: Coupled cluster CCSD energy : -111.8268078663408289
CCSD energy converged to within 0.10D-07 is -111.826807866341
Final 2-norm of the CC vector function: 5.89464740D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.8167255458
Total CCSD energy: -111.8268078663
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4305739225 11.7165124367
2 0.4766593491 12.9705606863
3 0.6186876923 16.8353485023
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.396233943812916
@@ 1 2 -111.350148517215217
@@ 1 3 -111.208120173996946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8989 %
Double Excitation Contribution : 4.1011 %
||T1||/||T2|| : 4.8357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.970771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.063004 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086409 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.042167 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.062474 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.052059 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.052059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195856
Printed all double excitations greater than 0.040502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3464 %
Double Excitation Contribution : 3.6536 %
||T1||/||T2|| : 5.1352
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.967028 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.056500 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.104218 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.074882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038229
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6258 %
Double Excitation Contribution : 4.3742 %
||T1||/||T2|| : 4.6756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.960794 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053094 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099293 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.073919 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.051601 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.051601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.195577
Printed all double excitations greater than 0.041829
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4010163407 10.9122097203
2 0.4432429522 12.0612542695
3 0.6017555630 16.3746018252
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.425791525675308
@@ 1 2 -111.383564914185158
@@ 1 3 -111.225052303343659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2381 %
Double Excitation Contribution (+/-): 0.1416 % / 0.6202 %
||T1||/||T2|| : 11.4131
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.829547 |
| 1 1 | 2 5 | 222 | | 0.520834 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021451 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.023819 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.020774 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.020774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0439 %
Double Excitation Contribution (+/-): 0.1359 % / 0.8201 %
||T1||/||T2|| : 10.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.516069 |
| 1 1 | 2 5 | 222 | | 0.817205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.047113 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.027838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8721 %
Double Excitation Contribution (+/-): 0.1922 % / 0.9357 %
||T1||/||T2|| : 9.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.943790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030803 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.037049 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.027004 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.024970 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.024970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.198869
Printed all double excitations greater than 0.021241
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138284144 11.2608439801
2 0.5629527940 15.3187247693
3 0.6691347799 18.2080835832
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.412979451984469
@@ 2 2 -111.263855072350637
@@ 2 3 -111.157673086474205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3899 %
Double Excitation Contribution : 4.6101 %
||T1||/||T2|| : 4.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.965793 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.075944 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.107785 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.074416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5933 %
Double Excitation Contribution : 3.4067 %
||T1||/||T2|| : 5.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.953631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040143 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.048202 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038099 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.063254 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.043590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5448 %
Double Excitation Contribution : 4.4552 %
||T1||/||T2|| : 4.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.936819 |
| 2 1 | 3 4 | 96 | | -0.223094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.053996 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.045125 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054152 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050249 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042215
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716057430 10.1119066483
2 0.5031126771 13.6903923577
3 0.6541745671 17.8009954861
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.455202123308794
@@ 2 2 -111.323695189230591
@@ 2 3 -111.172633299227314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2318 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6656 %
||T1||/||T2|| : 11.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.889155 |
| 2 1 | 2 5 | 126 | | 0.358715 |
| 2 1 | 3 5 | 127 | | -0.262672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.017874 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.022841 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035459 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0294 %
Double Excitation Contribution (+/-): 0.1494 % / 0.8212 %
||T1||/||T2|| : 10.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.412035 |
| 2 1 | 2 5 | 126 | | 0.851460 |
| 2 1 | 3 5 | 127 | | -0.244624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028539 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030856 |
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.020376 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.020559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0669 %
||T1||/||T2|| : 8.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.897973 |
| 2 1 | 2 4 | 95 | | 0.285219 |
| 2 1 | 3 4 | 96 | | -0.274523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.025061 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025835 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.025339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4138284144 11.2608439801
2 0.5629527940 15.3187247693
3 0.6691347799 18.2080835832
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.412979451984455
@@ 3 2 -111.263855072350523
@@ 3 3 -111.157673086474205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3899 %
Double Excitation Contribution : 4.6101 %
||T1||/||T2|| : 4.5488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.965793 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.075944 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.107785 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.074416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195335
Printed all double excitations greater than 0.042942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5933 %
Double Excitation Contribution : 3.4067 %
||T1||/||T2|| : 5.3248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.953631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.040143 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.048202 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038099 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.043590 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.063254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196564
Printed all double excitations greater than 0.036915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5448 %
Double Excitation Contribution : 4.4552 %
||T1||/||T2|| : 4.6309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.936819 |
| 3 1 | 3 4 | 96 | | -0.223094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.053996 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.045125 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050249 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057685 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.054152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195494
Printed all double excitations greater than 0.042215
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716057430 10.1119066483
2 0.5031126771 13.6903923578
3 0.6541745671 17.8009954861
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.455202123308780
@@ 3 2 -111.323695189230534
@@ 3 3 -111.172633299227300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2318 %
Double Excitation Contribution (+/-): 0.1026 % / 0.6656 %
||T1||/||T2|| : 11.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.889155 |
| 3 1 | 2 5 | 126 | | 0.358715 |
| 3 1 | 3 5 | 127 | | -0.262672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.017874 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.022841 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035459 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.027641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199230
Printed all double excitations greater than 0.017529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0294 %
Double Excitation Contribution (+/-): 0.1494 % / 0.8212 %
||T1||/||T2|| : 10.1009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.412035 |
| 3 1 | 2 5 | 126 | | 0.851460 |
| 3 1 | 3 5 | 127 | | -0.244624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.028539 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030856 |
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.020376 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.020559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199027
Printed all double excitations greater than 0.019704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.3632 % / 1.0669 %
||T1||/||T2|| : 8.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.897973 |
| 3 1 | 2 4 | 95 | | 0.285219 |
| 3 1 | 3 4 | 96 | | -0.274523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.025061 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025339 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.025835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7116163250 19.3640652299
2 0.8118691968 22.0920846413
3 0.8150440253 22.1784761195
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.115191541332976
@@ 4 2 -111.014938669578001
@@ 4 3 -111.011763841075378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6247 %
Double Excitation Contribution : 5.3753 %
||T1||/||T2|| : 4.1957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.970171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.063595 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.046822 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.046822 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069632 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.082631 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.051333 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.063366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.194550
Printed all double excitations greater than 0.046369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9147 %
Double Excitation Contribution : 6.0853 %
||T1||/||T2|| : 3.9285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.636717 |
| 3 2 | 1 1 | 81 | | 0.636717 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.070838 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.068733 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.053260 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.068733 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.053260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.193819
Printed all double excitations greater than 0.049337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7022 %
Double Excitation Contribution : 4.2978 %
||T1||/||T2|| : 4.7189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.639153 |
| 3 2 | 1 1 | 81 | | -0.639153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.044659 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.044659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9061
Printed all single excitations greater than 0.195655
Printed all double excitations greater than 0.041462
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6934207495 18.8689384331
2 0.8012271792 21.8025006113
3 0.8104818641 22.0543333997
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.133387116866800
@@ 4 2 -111.025580687189574
@@ 4 3 -111.016326002223764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0748 %
Double Excitation Contribution (+/-): 0.1198 % / 0.8054 %
||T1||/||T2|| : 10.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979735 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.027699 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038802 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.027402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019237
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6951 %
Double Excitation Contribution (+/-): 0.2807 % / 1.0242 %
||T1||/||T2|| : 8.6968
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.618980 |
| 2 3 | 2 1 | 113 | | 0.220386 |
| 2 3 | 3 1 | 114 | | -0.205321 |
| 3 2 | 1 1 | 81 | | 0.618980 |
| 3 2 | 2 1 | 82 | | 0.220386 |
| 3 2 | 3 1 | 83 | | -0.205321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.005053 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005412 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005053 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.021133 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015960 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | -0.009622 |
| 3 2 1 1 | 6 1 5 5 | 130 125 | (-) 28154 | 0.005173 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.021133 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.005412 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015960 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | 0.009622 |
| 3 2 1 1 | 1 6 5 5 | 125 130 | (-) 29279 | -0.005173 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005123 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004943 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | (-) 28409 | -0.004809 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | (-) 28635 | 0.004755 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005454 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010295 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008734 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.009526 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010295 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008734 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.009526 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | -0.005454 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004943 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | (-) 39450 | -0.004809 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | (-) 39451 | 0.004755 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005123 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.006279 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.007486 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.004923 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009319 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010787 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006730 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008208 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.004971 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.005680 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006116 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.006470 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.008139 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.004819 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.012662 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.019333 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006260 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005963 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006071 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005009 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004780 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.006322 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.010074 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.013567 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006218 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008703 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | (-) 78266 | 0.004858 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004947 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010011 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009611 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012315 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005824 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.006002 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.005681 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.006419 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.005311 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004853 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006071 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005009 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004780 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.006322 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.010074 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.013567 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006218 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008703 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | (-) 88713 | 0.004858 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004947 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010011 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012315 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.006002 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006419 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009611 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005824 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004853 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009319 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010787 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006730 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008208 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004971 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005680 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.006116 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.006470 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008139 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012160 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015505 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006866 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.008520 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012160 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015505 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.006866 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.008520 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | 0.004819 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.012662 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.019333 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006260 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005963 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005311 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198691
Printed all double excitations greater than 0.004569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9444 %
Double Excitation Contribution (+/-): 0.3157 % / 1.7399 %
||T1||/||T2|| : 6.9027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.639355 |
| 2 3 | 2 1 | 113 | | -0.202169 |
| 3 2 | 1 1 | 81 | | 0.639355 |
| 3 2 | 2 1 | 82 | | 0.202169 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.041629 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.039120 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.030260 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.039120 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.030260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.197934
Printed all double excitations greater than 0.028675
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -111.8268078663408289
Iter. 1: Coupled cluster CC3 energy : -111.8369900535519292
Iter. 2: Coupled cluster CC3 energy : -111.8370671979601951
Iter. 3: Coupled cluster CC3 energy : -111.8372474720189587
Iter. 4: Coupled cluster CC3 energy : -111.8372651782596563
Iter. 5: Coupled cluster CC3 energy : -111.8372590353109359
Iter. 6: Coupled cluster CC3 energy : -111.8372597468283232
Iter. 7: Coupled cluster CC3 energy : -111.8372597748073360
Iter. 8: Coupled cluster CC3 energy : -111.8372597537807707
Iter. 9: Coupled cluster CC3 energy : -111.8372597531690360
CC3 energy converged to within 0.10D-07 is -111.837259753169
Final 2-norm of the CC vector function: 1.91168285D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.8268078663
Total CC3 energy: -111.8372597532
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 118745
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.618688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4282619882 11.6536015028
2 0.4746088077 12.9147626158
3 0.6164253622 16.7737873671
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.408997764992534
@@ 1 2 -111.362650945469085
@@ 1 3 -111.220834390988841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9463 %
Double Excitation Contribution : 5.0537 %
||T1||/||T2|| : 4.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.966025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073988 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096138 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047388 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066592 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059818 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7716 %
Double Excitation Contribution : 4.2284 %
||T1||/||T2|| : 4.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061234 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112841 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6843 %
Double Excitation Contribution : 5.3157 %
||T1||/||T2|| : 4.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.956423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.061536 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111062 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.078208 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.058862 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.058862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046112
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= 0.616425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428262 11.653604
2 0.474608 12.914749
3 0.616426 16.773806
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.220833714322794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9463 %
Double Excitation Contribution : 5.0537 %
||T1||/||T2|| : 4.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.966025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073988 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.096138 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047388 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066592 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059818 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.044961
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7716 %
Double Excitation Contribution : 4.2284 %
||T1||/||T2|| : 4.7591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.061235 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112841 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195726
Printed all double excitations greater than 0.041126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6843 %
Double Excitation Contribution : 5.3157 %
||T1||/||T2|| : 4.2204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.956423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.061536 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111062 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.078208 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.058862 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.058862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046112
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= 0.474608
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428364 11.656370
2 0.474663 12.916241
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.362596608395123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9940 %
Double Excitation Contribution : 5.0060 %
||T1||/||T2|| : 4.3562
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.966270 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073333 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095588 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047132 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066412 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059467 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194930
Printed all double excitations greater than 0.044748
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7984 %
Double Excitation Contribution : 4.2016 %
||T1||/||T2|| : 4.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 222 | | 0.964550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.060978 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112380 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.077757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.195753
Printed all double excitations greater than 0.040995
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428396 11.657248
Converged root to diff. -0.000032 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.408863769236774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0082 %
Double Excitation Contribution : 4.9918 %
||T1||/||T2|| : 4.3627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.966340 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073140 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095420 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.047062 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.066360 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.059361 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.059361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.194944
Printed all double excitations greater than 0.044685
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 237153
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.601756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3999251537 10.8825170130
2 0.4422266110 12.0335982189
3 0.5999827029 16.3263598481
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.437334599454431
@@ 1 2 -111.395033142202067
@@ 1 3 -111.237277050263458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0749 %
Double Excitation Contribution (+/-): 0.1767 % / 0.7484 %
||T1||/||T2|| : 10.3489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.834753 |
| 1 1 | 2 5 | 222 | | 0.511037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024901 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025429 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023915 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.1677 % / 0.9864 %
||T1||/||T2|| : 9.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.495156 |
| 1 1 | 2 5 | 222 | | 0.829375 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.053252 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.2357 % / 1.1593 %
||T1||/||T2|| : 8.4075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.946485 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036301 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.041628 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.028846 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.028560 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.028560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
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= 0.599983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399924 10.882493
2 0.442225 12.033556
3 0.599981 16.326322
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.237278439035023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0749 %
Double Excitation Contribution (+/-): 0.1767 % / 0.7484 %
||T1||/||T2|| : 10.3488
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.834758 |
| 1 1 | 2 5 | 222 | | 0.511030 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024902 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025429 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023915 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199073
Printed all double excitations greater than 0.019236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8459 %
Double Excitation Contribution (+/-): 0.1677 % / 0.9864 %
||T1||/||T2|| : 9.2548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.495152 |
| 1 1 | 2 5 | 222 | | 0.829377 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.053252 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021485
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.2357 % / 1.1593 %
||T1||/||T2|| : 8.4075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 223 | | 0.946486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036301 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.041628 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | 0.028846 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.028560 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.028560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
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= 0.442225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399982 10.884069
2 0.442260 12.034515
Converged root to diff. -0.000035 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.394999447548628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0827 %
Double Excitation Contribution (+/-): 0.1750 % / 0.7423 %
||T1||/||T2|| : 10.3929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.834473 |
| 1 1 | 2 5 | 222 | | 0.511579 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024677 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025349 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023769 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199081
Printed all double excitations greater than 0.019156
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8561 %
Double Excitation Contribution (+/-): 0.1661 % / 0.9778 %
||T1||/||T2|| : 9.2962
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | -0.496284 |
| 1 1 | 2 5 | 222 | | 0.828767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052868 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | 0.029651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198853
Printed all double excitations greater than 0.021391
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399997 10.884477
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.437262554291749
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.1746 % / 0.7411 %
||T1||/||T2|| : 10.4021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 221 | | 0.834493 |
| 1 1 | 2 5 | 222 | | 0.511563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024639 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | 0.025334 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.023740 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.023740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019139
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4119027805 11.2084448176
2 0.5613052631 15.2738931730
3 0.6665788869 18.1385341970
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.425356972659756
@@ 2 2 -111.275954490081048
@@ 2 3 -111.170680866294319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4877 %
Double Excitation Contribution : 5.5123 %
||T1||/||T2|| : 4.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961238 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087303 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118489 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.078082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9119 %
Double Excitation Contribution : 4.0881 %
||T1||/||T2|| : 4.8437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.950712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054068 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071647 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0558 %
Double Excitation Contribution : 5.9442 %
||T1||/||T2|| : 3.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.929552 |
| 2 1 | 3 4 | 96 | | -0.221252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.051377 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063736 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061684 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048762
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= 0.666579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411903 11.208464
2 0.561307 15.273934
3 0.666576 18.138451
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.170683925224637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4877 %
Double Excitation Contribution : 5.5123 %
||T1||/||T2|| : 4.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961238 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.087303 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118489 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.078082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9119 %
Double Excitation Contribution : 4.0881 %
||T1||/||T2|| : 4.8437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.950712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054069 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071647 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0558 %
Double Excitation Contribution : 5.9442 %
||T1||/||T2|| : 3.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.929552 |
| 2 1 | 3 4 | 96 | | -0.221252 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.051377 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063736 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061684 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048762
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= 0.561307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411961 11.210024
2 0.561393 15.276281
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.275866745838456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5211 %
Double Excitation Contribution : 5.4789 %
||T1||/||T2|| : 4.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961411 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086822 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.118051 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.077977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9328 %
Double Excitation Contribution : 4.0672 %
||T1||/||T2|| : 4.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 126 | | 0.950829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046430 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.053851 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041607 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.071422 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.049619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040335
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412038 11.212136
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.425221342519933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5639 %
Double Excitation Contribution : 5.4361 %
||T1||/||T2|| : 4.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.961639 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.086208 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117505 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.077835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046631
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709437815 10.0938937575
2 0.5019152238 13.6578079956
3 0.6520028452 17.7418999272
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.466315971712234
@@ 2 2 -111.335344529370744
@@ 2 3 -111.185256907952947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0893 %
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
||T1||/||T2|| : 10.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.889702 |
| 2 1 | 2 5 | 126 | | 0.355972 |
| 2 1 | 3 5 | 127 | | -0.261844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020398 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
||T1||/||T2|| : 9.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.408453 |
| 2 1 | 2 5 | 126 | | 0.852337 |
| 2 1 | 3 5 | 127 | | -0.243725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0818 %
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
||T1||/||T2|| : 7.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.897298 |
| 2 1 | 2 4 | 95 | | 0.280138 |
| 2 1 | 3 4 | 96 | | -0.273641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030526 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.029774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027700
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= 0.652003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370943 10.093872
2 0.501914 13.657788
3 0.651996 17.741715
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.185263686945675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0893 %
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
||T1||/||T2|| : 10.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.889704 |
| 2 1 | 2 5 | 126 | | 0.355968 |
| 2 1 | 3 5 | 127 | | -0.261842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020398 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
||T1||/||T2|| : 9.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.408444 |
| 2 1 | 2 5 | 126 | | 0.852341 |
| 2 1 | 3 5 | 127 | | -0.243727 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0818 %
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
||T1||/||T2|| : 7.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.897298 |
| 2 1 | 2 4 | 95 | | 0.280138 |
| 2 1 | 3 4 | 96 | | -0.273641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030526 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.029774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027700
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= 0.501914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370995 10.095295
2 0.502011 13.660420
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.335248545043100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0958 %
Double Excitation Contribution (+/-): 0.1224 % / 0.7818 %
||T1||/||T2|| : 10.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.889768 |
| 2 1 | 2 5 | 126 | | 0.355962 |
| 2 1 | 3 5 | 127 | | -0.261761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020289 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025979 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038819 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.029041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8310 %
Double Excitation Contribution (+/-): 0.1789 % / 0.9901 %
||T1||/||T2|| : 9.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | -0.408260 |
| 2 1 | 2 5 | 126 | | 0.852477 |
| 2 1 | 3 5 | 127 | | -0.243781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033120 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034336 |
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021794 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.022774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021624
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371041 10.096545
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.466218532734999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1009 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7774 %
||T1||/||T2|| : 10.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 125 | | 0.889835 |
| 2 1 | 2 5 | 126 | | 0.355929 |
| 2 1 | 3 5 | 127 | | -0.261683 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.020204 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.025832 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.038664 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.028994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018964
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.669135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4119027805 11.2084448176
2 0.5613052631 15.2738931730
3 0.6665788869 18.1385341970
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.425356972659728
@@ 3 2 -111.275954490081389
@@ 3 3 -111.170680866294290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4877 %
Double Excitation Contribution : 5.5123 %
||T1||/||T2|| : 4.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961238 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087303 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118489 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.078082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9119 %
Double Excitation Contribution : 4.0881 %
||T1||/||T2|| : 4.8437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.950712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054068 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049793 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0558 %
Double Excitation Contribution : 5.9442 %
||T1||/||T2|| : 3.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.929552 |
| 3 1 | 3 4 | 96 | | -0.221252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061684 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067424 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.051377 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048762
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= 0.666579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411903 11.208464
2 0.561307 15.273934
3 0.666576 18.138451
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.170683925224608
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4877 %
Double Excitation Contribution : 5.5123 %
||T1||/||T2|| : 4.1402
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961238 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.087303 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118489 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.078082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9119 %
Double Excitation Contribution : 4.0881 %
||T1||/||T2|| : 4.8437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.950712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046678 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.054069 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041711 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049793 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0558 %
Double Excitation Contribution : 5.9442 %
||T1||/||T2|| : 3.9778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.929552 |
| 3 1 | 3 4 | 96 | | -0.221252 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.068073 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.060024 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061684 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067424 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.051377 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.193965
Printed all double excitations greater than 0.048762
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= 0.561307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411961 11.210024
2 0.561393 15.276281
Converged root to diff. -0.000086 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.275866745838798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5211 %
Double Excitation Contribution : 5.4789 %
||T1||/||T2|| : 4.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961411 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086822 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.118051 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.077977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046814
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9328 %
Double Excitation Contribution : 4.0672 %
||T1||/||T2|| : 4.8566
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 126 | | 0.950829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.046430 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.053851 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.041607 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.049619 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.071422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195891
Printed all double excitations greater than 0.040335
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412038 11.212136
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.425221342519919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5639 %
Double Excitation Contribution : 5.4361 %
||T1||/||T2|| : 4.1708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.961639 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.086208 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117505 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.077835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194488
Printed all double excitations greater than 0.046631
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216734
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.654175
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709437815 10.0938937575
2 0.5019152238 13.6578079956
3 0.6520028452 17.7418999272
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.466315971712206
@@ 3 2 -111.335344529371000
@@ 3 3 -111.185256907952905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0893 %
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
||T1||/||T2|| : 10.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.889702 |
| 3 1 | 2 5 | 126 | | 0.355972 |
| 3 1 | 3 5 | 127 | | -0.261844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020398 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
||T1||/||T2|| : 9.1568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.408453 |
| 3 1 | 2 5 | 126 | | 0.852337 |
| 3 1 | 3 5 | 127 | | -0.243725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021713
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0818 %
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
||T1||/||T2|| : 7.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.897298 |
| 3 1 | 2 4 | 95 | | 0.280138 |
| 3 1 | 3 4 | 96 | | -0.273641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.029774 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027700
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= 0.652003
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370943 10.093872
2 0.501914 13.657788
3 0.651996 17.741715
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.185263686945632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0893 %
Double Excitation Contribution (+/-): 0.1233 % / 0.7874 %
||T1||/||T2|| : 10.4311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.889704 |
| 3 1 | 2 5 | 126 | | 0.355968 |
| 3 1 | 3 5 | 127 | | -0.261842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020398 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.026167 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.039015 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019086
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8214 %
Double Excitation Contribution (+/-): 0.1802 % / 0.9984 %
||T1||/||T2|| : 9.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.408444 |
| 3 1 | 2 5 | 126 | | 0.852341 |
| 3 1 | 3 5 | 127 | | -0.243727 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033357 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034509 |
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021844 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198818
Printed all double excitations greater than 0.021712
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0818 %
Double Excitation Contribution (+/-): 0.5001 % / 1.4181 %
||T1||/||T2|| : 7.1506
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.897298 |
| 3 1 | 2 4 | 95 | | 0.280138 |
| 3 1 | 3 4 | 96 | | -0.273641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031745 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.029774 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198072
Printed all double excitations greater than 0.027700
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= 0.501914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370995 10.095295
2 0.502011 13.660420
Converged root to diff. -0.000097 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.335248545043370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0958 %
Double Excitation Contribution (+/-): 0.1224 % / 0.7818 %
||T1||/||T2|| : 10.4688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.889768 |
| 3 1 | 2 5 | 126 | | 0.355962 |
| 3 1 | 3 5 | 127 | | -0.261761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020289 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025979 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038819 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.029041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199094
Printed all double excitations greater than 0.019018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8310 %
Double Excitation Contribution (+/-): 0.1789 % / 0.9901 %
||T1||/||T2|| : 9.1948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | -0.408260 |
| 3 1 | 2 5 | 126 | | 0.852477 |
| 3 1 | 3 5 | 127 | | -0.243781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033120 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034336 |
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | -0.021794 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.022774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198828
Printed all double excitations greater than 0.021624
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.370995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371041 10.096545
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.466218532734970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1009 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7774 %
||T1||/||T2|| : 10.4989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 125 | | 0.889835 |
| 3 1 | 2 5 | 126 | | 0.355929 |
| 3 1 | 3 5 | 127 | | -0.261683 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.020204 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.025832 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.038664 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.028994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018964
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.815044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7084742988 19.2785663472
2 0.8062716180 21.9397667738
3 0.8111587408 22.0727521522
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.128785454380662
@@ 4 2 -111.030988135213548
@@ 4 3 -111.026101012331097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8743 %
Double Excitation Contribution : 7.1257 %
||T1||/||T2|| : 3.6102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.960993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088153 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062653 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057118 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062653 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057118 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077617 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088232 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054214 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192743
Printed all double excitations greater than 0.053388
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8267 %
Double Excitation Contribution : 9.1733 %
||T1||/||T2|| : 3.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.626604 |
| 3 2 | 1 1 | 81 | | 0.626604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107399 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092373 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071438 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092373 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.190606
Printed all double excitations greater than 0.060575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2052 %
Double Excitation Contribution : 5.7948 %
||T1||/||T2|| : 4.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.636637 |
| 3 2 | 1 1 | 81 | | -0.636637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.057921 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.057921 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.051499 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.051499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048145
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= 0.811159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708478 19.278657
2 0.806274 21.939827
3 0.811157 22.072717
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.026102289077912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8746 %
Double Excitation Contribution : 7.1254 %
||T1||/||T2|| : 3.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.960994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088149 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062649 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057115 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062649 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057115 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077618 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088233 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054214 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192743
Printed all double excitations greater than 0.053387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8265 %
Double Excitation Contribution : 9.1735 %
||T1||/||T2|| : 3.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.626604 |
| 3 2 | 1 1 | 81 | | 0.626604 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107401 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092374 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071440 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092374 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.190606
Printed all double excitations greater than 0.060575
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2052 %
Double Excitation Contribution : 5.7948 %
||T1||/||T2|| : 4.0320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.636637 |
| 3 2 | 1 1 | 81 | | -0.636637 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.057921 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.057921 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.051499 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.051499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.194119
Printed all double excitations greater than 0.048145
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= 0.806274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708485 19.278850
2 0.806287 21.940181
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.030972913753800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8784 %
Double Excitation Contribution : 7.1216 %
||T1||/||T2|| : 3.6113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.961015 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.088099 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062628 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.057100 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062628 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.057100 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077591 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088216 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054203 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192747
Printed all double excitations greater than 0.053373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8324 %
Double Excitation Contribution : 9.1676 %
||T1||/||T2|| : 3.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.626629 |
| 3 2 | 1 1 | 81 | | 0.626629 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.107349 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.092352 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.071425 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.092352 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.071425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9078
Printed all single excitations greater than 0.190612
Printed all double excitations greater than 0.060556
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708584 19.281540
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.128676165400165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9417 %
Double Excitation Contribution : 7.0583 %
||T1||/||T2|| : 3.6287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.961351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.087083 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.062068 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.056658 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.062068 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056658 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.077332 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.088057 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054138 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | 0.065237 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.192813
Printed all double excitations greater than 0.053135
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.810482
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6923464820 18.8397061285
2 0.7981756806 21.7194651119
3 0.8040105478 21.8782399261
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.144913271154095
@@ 4 2 -111.039084072567789
@@ 4 3 -111.033249205330932
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8914 %
Double Excitation Contribution (+/-): 0.1451 % / 0.9635 %
||T1||/||T2|| : 9.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979157 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2423 %
Double Excitation Contribution (+/-): 0.3864 % / 1.3713 %
||T1||/||T2|| : 7.4761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.621938 |
| 2 3 | 2 1 | 113 | | 0.211512 |
| 2 3 | 3 1 | 114 | | -0.202919 |
| 3 2 | 1 1 | 81 | | 0.621938 |
| 3 2 | 2 1 | 82 | | 0.211512 |
| 3 2 | 3 1 | 83 | | -0.202919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027153 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5833 %
Double Excitation Contribution (+/-): 0.4351 % / 2.9816 %
||T1||/||T2|| : 5.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.635363 |
| 2 3 | 2 1 | 113 | | -0.199811 |
| 3 2 | 1 1 | 81 | | 0.635363 |
| 3 2 | 2 1 | 82 | | 0.199811 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.068662 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.056724 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.043897 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.056724 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.043897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196554
Printed all double excitations greater than 0.036968
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= 0.804011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692343 18.839624
2 0.798163 21.719127
3 0.804020 21.878508
Converged root to diff. -0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.033239343362482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8914 %
Double Excitation Contribution (+/-): 0.1451 % / 0.9635 %
||T1||/||T2|| : 9.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2423 %
Double Excitation Contribution (+/-): 0.3864 % / 1.3713 %
||T1||/||T2|| : 7.4761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.621937 |
| 2 3 | 2 1 | 113 | | 0.211512 |
| 2 3 | 3 1 | 114 | | -0.202918 |
| 3 2 | 1 1 | 81 | | 0.621937 |
| 3 2 | 2 1 | 82 | | 0.211512 |
| 3 2 | 3 1 | 83 | | -0.202918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027153 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5850 %
Double Excitation Contribution (+/-): 0.4348 % / 2.9802 %
||T1||/||T2|| : 5.3182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.635371 |
| 2 3 | 2 1 | 113 | | -0.199815 |
| 3 2 | 1 1 | 81 | | 0.635371 |
| 3 2 | 2 1 | 82 | | 0.199815 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.068642 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.056714 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.043890 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.056714 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | -0.043890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196555
Printed all double excitations greater than 0.036959
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= 0.798163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692341 18.839550
2 0.798181 21.719616
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.039078520423161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8914 %
Double Excitation Contribution (+/-): 0.1451 % / 0.9635 %
||T1||/||T2|| : 9.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031614 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042561 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198888
Printed all double excitations greater than 0.021058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2440 %
Double Excitation Contribution (+/-): 0.3859 % / 1.3701 %
||T1||/||T2|| : 7.4797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | 0.621951 |
| 2 3 | 2 1 | 113 | | 0.211508 |
| 2 3 | 3 1 | 114 | | -0.202903 |
| 3 2 | 1 1 | 81 | | 0.621951 |
| 3 2 | 2 1 | 82 | | 0.211508 |
| 3 2 | 3 1 | 83 | | -0.202903 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027140 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198236
Printed all double excitations greater than 0.026503
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692388 18.840837
Converged root to diff. -0.000047 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.144871726365849
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8978 %
Double Excitation Contribution (+/-): 0.1443 % / 0.9579 %
||T1||/||T2|| : 9.4724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 65 | | 0.979181 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.031453 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042411 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | -0.028748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020997
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.3969394761
Total MP2 energy: -111.8152102374
Total CC2 energy: -111.8167255458
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4314082 | 11.73921 | 94683.153 | 96.87 |
| ^1A1 | 2 | 0.4796043 | 13.05070 | 105260.973 | 97.54 |
| ^1A1 | 3 | 0.6199747 | 16.87037 | 136068.717 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4014190 | 10.92317 | 88101.277 | 99.40 |
| ^3A1 | 2 | 0.4441039 | 12.08468 | 97469.538 | 99.24 |
| ^3A1 | 3 | 0.6024242 | 16.39280 | 132216.832 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4164778 | 11.33294 | 91406.310 | 96.61 |
| ^1B1 | 2 | 0.5644668 | 15.35992 | 123886.144 | 97.50 |
| ^1B1 | 3 | 0.6617269 | 18.00650 | 145232.260 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3730692 | 10.15173 | 81879.223 | 99.45 |
| ^3B1 | 2 | 0.5049737 | 13.74103 | 110828.922 | 99.28 |
| ^3B1 | 3 | 0.6484578 | 17.64543 | 142320.036 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4164778 | 11.33294 | 91406.310 | 96.61 |
| ^1B2 | 2 | 0.5644668 | 15.35992 | 123886.144 | 97.50 |
| ^1B2 | 3 | 0.6617269 | 18.00650 | 145232.260 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3730692 | 10.15173 | 81879.223 | 99.45 |
| ^3B2 | 2 | 0.5049737 | 13.74103 | 110828.922 | 99.28 |
| ^3B2 | 3 | 0.6484578 | 17.64543 | 142320.036 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7177372 | 19.53062 | 157525.107 | 96.84 |
| ^1A2 | 2 | 0.8156327 | 22.19449 | 179010.686 | 96.58 |
| ^1A2 | 3 | 0.8157345 | 22.19727 | 179033.029 | 96.28 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6974482 | 18.97853 | 153072.194 | 99.39 |
| ^3A2 | 2 | 0.8031694 | 21.85535 | 176275.300 | 98.89 |
| ^3A2 | 3 | 0.8156754 | 22.19566 | 179020.057 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.3853173529
2 ^1A1 -111.3371212604
3 ^1A1 -111.1967508483
1 ^3A1 -111.4153065901
2 ^3A1 -111.3726216491
3 ^3A1 -111.2143013262
1 ^1B1 -111.4002477473
2 ^1B1 -111.2522587365
3 ^1B1 -111.1549986720
1 ^3B1 -111.4436563518
2 ^3B1 -111.3117518160
3 ^3B1 -111.1682677449
1 ^1B2 -111.4002477473
2 ^1B2 -111.2522587365
3 ^1B2 -111.1549986720
1 ^3B2 -111.4436563518
2 ^3B2 -111.3117518160
3 ^3B2 -111.1682677449
1 ^1A2 -111.0989883395
2 ^1A2 -111.0010928410
3 ^1A2 -111.0009910379
1 ^3A2 -111.1192773046
2 ^3A2 -111.0135561737
3 ^3A2 -111.0010501409
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.8167255458
Total CCSD energy: -111.8268078663
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4305739 | 11.71651 | 94500.052 | 95.90 |
| ^1A1 | 2 | 0.4766593 | 12.97056 | 104614.634 | 96.35 |
| ^1A1 | 3 | 0.6186877 | 16.83535 | 135786.252 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4010163 | 10.91221 | 88012.913 | 99.24 |
| ^3A1 | 2 | 0.4432430 | 12.06125 | 97280.583 | 99.04 |
| ^3A1 | 3 | 0.6017556 | 16.37460 | 132070.079 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4138284 | 11.26084 | 90824.838 | 95.39 |
| ^1B1 | 2 | 0.5629528 | 15.31872 | 123553.856 | 96.59 |
| ^1B1 | 3 | 0.6691348 | 18.20808 | 146858.108 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3716057 | 10.11191 | 81558.033 | 99.23 |
| ^3B1 | 2 | 0.5031127 | 13.69039 | 110420.468 | 99.03 |
| ^3B1 | 3 | 0.6541746 | 17.80100 | 143574.721 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4138284 | 11.26084 | 90824.838 | 95.39 |
| ^1B2 | 2 | 0.5629528 | 15.31872 | 123553.856 | 96.59 |
| ^1B2 | 3 | 0.6691348 | 18.20808 | 146858.108 | 95.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3716057 | 10.11191 | 81558.033 | 99.23 |
| ^3B2 | 2 | 0.5031127 | 13.69039 | 110420.468 | 99.03 |
| ^3B2 | 3 | 0.6541746 | 17.80100 | 143574.721 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7116163 | 19.36407 | 156181.729 | 94.62 |
| ^1A2 | 2 | 0.8118692 | 22.09208 | 178184.691 | 93.91 |
| ^1A2 | 3 | 0.8150440 | 22.17848 | 178881.485 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6934207 | 18.86894 | 152188.262 | 99.07 |
| ^3A2 | 2 | 0.8012272 | 21.80250 | 175849.038 | 98.70 |
| ^3A2 | 3 | 0.8104819 | 22.05433 | 177880.207 | 97.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.3962339438
2 ^1A1 -111.3501485172
3 ^1A1 -111.2081201740
1 ^3A1 -111.4257915257
2 ^3A1 -111.3835649142
3 ^3A1 -111.2250523033
1 ^1B1 -111.4129794520
2 ^1B1 -111.2638550724
3 ^1B1 -111.1576730865
1 ^3B1 -111.4552021233
2 ^3B1 -111.3236951892
3 ^3B1 -111.1726332992
1 ^1B2 -111.4129794520
2 ^1B2 -111.2638550724
3 ^1B2 -111.1576730865
1 ^3B2 -111.4552021233
2 ^3B2 -111.3236951892
3 ^3B2 -111.1726332992
1 ^1A2 -111.1151915413
2 ^1A2 -111.0149386696
3 ^1A2 -111.0117638411
1 ^3A2 -111.1333871169
2 ^3A2 -111.0255806872
3 ^3A2 -111.0163260022
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.8268078663
Total CC3 energy: -111.8372597532
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4283960 | 11.65725 | 94022.050 | 95.01 |
| ^1A1 | 2 | 0.4746631 | 12.91624 | 104176.518 | 95.80 |
| ^1A1 | 3 | 0.6164260 | 16.77381 | 135289.876 | 94.68 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3999972 | 10.88448 | 87789.237 | 99.08 |
| ^3A1 | 2 | 0.4422603 | 12.03452 | 97064.917 | 98.86 |
| ^3A1 | 3 | 0.5999813 | 16.32632 | 131680.677 | 98.61 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4120384 | 11.21214 | 90431.977 | 94.56 |
| ^1B1 | 2 | 0.5613930 | 15.27628 | 123211.522 | 95.93 |
| ^1B1 | 3 | 0.6665758 | 18.13845 | 146296.483 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3710412 | 10.09655 | 81434.134 | 99.10 |
| ^3B1 | 2 | 0.5020112 | 13.66042 | 110178.724 | 98.83 |
| ^3B1 | 3 | 0.6519961 | 17.74172 | 143096.595 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4120384 | 11.21214 | 90431.977 | 94.56 |
| ^1B2 | 2 | 0.5613930 | 15.27628 | 123211.522 | 95.93 |
| ^1B2 | 3 | 0.6665758 | 18.13845 | 146296.483 | 94.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3710412 | 10.09655 | 81434.134 | 99.10 |
| ^3B2 | 2 | 0.5020112 | 13.66042 | 110178.724 | 98.83 |
| ^3B2 | 3 | 0.6519961 | 17.74172 | 143096.595 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7085836 | 19.28154 | 155516.120 | 92.94 |
| ^1A2 | 2 | 0.8062868 | 21.94018 | 176959.505 | 90.83 |
| ^1A2 | 3 | 0.8111575 | 22.07272 | 178028.484 | 94.21 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6923880 | 18.84084 | 151961.606 | 98.90 |
| ^3A2 | 2 | 0.7981812 | 21.71962 | 175180.530 | 98.24 |
| ^3A2 | 3 | 0.8040204 | 21.87851 | 176462.081 | 96.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.4088637692
2 ^1A1 -111.3625966084
3 ^1A1 -111.2208337143
1 ^3A1 -111.4372625543
2 ^3A1 -111.3949994475
3 ^3A1 -111.2372784390
1 ^1B1 -111.4252213425
2 ^1B1 -111.2758667458
3 ^1B1 -111.1706839252
1 ^3B1 -111.4662185327
2 ^3B1 -111.3352485450
3 ^3B1 -111.1852636869
1 ^1B2 -111.4252213425
2 ^1B2 -111.2758667458
3 ^1B2 -111.1706839252
1 ^3B2 -111.4662185327
2 ^3B2 -111.3352485450
3 ^3B2 -111.1852636869
1 ^1A2 -111.1286761654
2 ^1A2 -111.0309729138
3 ^1A2 -111.0261022891
1 ^3A2 -111.1448717264
2 ^3A2 -111.0390785204
3 ^3A2 -111.0332393434
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 56734.922 14249.399
Date and time (Linux) : Wed Jan 22 17:54:07 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 45 minutes 42 seconds
Total wall time used in DALTON: 3 hours 57 minutes 32 seconds
Date and time (Linux) : Wed Jan 22 17:54:07 2020
Host name : nazare053.cluster
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