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BSE-PES/Data/diatomics/CO/QZ/co_co-14.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 13:56:57 2020
Host name : nazare013.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 1.400
*******************************************************************
*********** 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 0.60010898 Isotope 1
6 : 0.00000000 0.00000000 -0.79989102 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 -0.7998910159
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 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 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.763071 0.000000 1.000000 0.000000
IC 3.763071 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 134299.63 MHz ( 4.479754 cm-1)
@ Nuclear repulsion energy : 34.285714285714 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 0.00152578 0.00387814 0.01293608
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.29 seconds
Total CPU time used in HERMIT: 4.61 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
-0.052217
Huckel EWMO eigenvalues for symmetry : 2
-0.815192 -0.207908
Huckel EWMO eigenvalues for symmetry : 3
-0.815192 -0.207908
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:56:58 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -111.061047637 5.38D+00 -1.11D+02 5 1 1 0
Virial theorem: -V/T = 1.974350
@ MULPOP C -0.46; O 0.46;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.818425866 1.57D+00 -7.57D-01 5 1 1 0
Virial theorem: -V/T = 1.933861
@ MULPOP C 0.19; O -0.19;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.882025033 2.51D-01 -6.36D-02 5 1 1 0
Virial theorem: -V/T = 1.952454
@ MULPOP C -0.05; O 0.05;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.886168647 8.91D-02 -4.14D-03 5 1 1 0
Virial theorem: -V/T = 1.951226
@ MULPOP C -0.03; O 0.03;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.886618915 2.08D-02 -4.50D-04 5 1 1 0
Virial theorem: -V/T = 1.951752
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 6 -111.886654695 2.89D-03 -3.58D-05 5 1 1 0
Virial theorem: -V/T = 1.951719
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 7 -111.886655633 3.69D-04 -9.38D-07 5 1 1 0
Virial theorem: -V/T = 1.951731
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 8 -111.886655650 5.90D-05 -1.65D-08 5 1 1 0
Virial theorem: -V/T = 1.951730
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 9 -111.886655650 7.00D-06 -3.98D-10 5 1 1 0
Virial theorem: -V/T = 1.951730
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 10 -111.886655650 1.03D-06 -5.57D-12 5 1 1 0
Virial theorem: -V/T = 1.951730
@ MULPOP C -0.07; O 0.07;
-----------------------------------------------------------------------------
@ 11 -111.886655650 3.18D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -111.886655649970 3.18D-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 -20.63137259 -11.23418545 -1.73376201 -0.81767164 -0.49113585
0.19234163 0.23851525 0.39448942 0.57173539 0.72474580
0.78478342 0.83393992 1.13631538 1.36024390 1.60558580
1.77601802 1.82225897 1.93472146 2.16522784 2.20686881
2.45313870 2.82468613 3.43731573 3.74055972 4.02794197
2 B1 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283
0.99610459 1.61934006 1.88906459 2.09131242 2.31795042
2.32851241 3.19545337 3.60662812 4.04692289 4.42433253
5.23885698 5.65498798 5.70705339 6.24375519 6.37526660
7.52082113
3 B2 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283
0.99610459 1.61934006 1.88906459 2.09131242 2.31795042
2.32851241 3.19545337 3.60662812 4.04692289 4.42433253
5.23885698 5.65498798 5.70705339 6.24375519 6.37526660
7.52082113
4 A2 0.57173539 1.36024390 1.77601802 2.20686881 3.74055972
4.04222899 4.52785012 5.09581243 5.86217055 7.44823385
7.84214800 9.39739530 11.11061113 12.02680214 13.66005496
22.47519115
E(LUMO) : 0.19234163 au (symmetry 1)
- E(HOMO) : -0.49113585 au (symmetry 1)
------------------------------------------
gap : 0.68347748 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.478 0.918
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.886655649970
@ Nuclear repulsion: 34.285714285714
@ Electronic energy: -146.172369935684
@ Final gradient norm: 0.000000317973
Date and time (Linux) : Wed Jan 22 13:56:59 2020
Host name : nazare013.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 0.0028 1.0056 -0.0263 0.0006 -0.0065 0.0036 -0.0060
2 C :s 0.0071 0.0483 0.7622 -0.4560 0.5629 -0.1095 -0.3051
3 C :s -0.0026 0.0007 -0.0600 0.0080 -0.0187 -0.2233 -0.4297
4 C :s -0.0100 -0.0373 -0.3157 0.1181 0.1557 5.1845 -6.9236
5 C :s -0.0030 -0.0177 -0.2051 0.1785 0.3201 5.4700 4.2416
6 C :pz 0.0044 0.0597 0.7330 -0.5639 -0.7610 0.0902 0.2305
7 C :pz -0.0078 -0.0517 -0.1317 0.0762 0.0872 0.4335 1.8474
8 C :pz 0.0040 -0.0024 -0.2655 0.1630 0.1188 2.9562 -8.1168
9 C :pz -0.0010 -0.0148 -0.1792 0.1512 0.0934 1.8014 -2.1901
10 C :dxx -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287
11 C :dyy -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287
12 C :dzz 0.0003 0.0014 0.0231 -0.0177 -0.0080 0.0533 0.0705
13 C :dxx 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831
14 C :dyy 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831
15 C :dzz -0.0030 -0.0167 -0.0443 0.0375 0.0234 -0.1242 -0.6282
16 C :dxx 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960
17 C :dyy 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960
18 C :dzz 0.0010 0.0036 0.0069 -0.0049 -0.0241 0.0769 -2.7488
19 C :fxxz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103
20 C :fyyz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103
21 C :fzzz 0.0002 0.0016 0.0053 -0.0032 -0.0023 -0.0185 -0.0271
22 C :fxxz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082
23 C :fyyz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082
24 C :fzzz -0.0012 -0.0049 -0.0039 0.0028 0.0050 -0.0631 0.4557
25 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149
26 C :g500 -0.0003 -0.0021 -0.0039 0.0044 0.0038 0.0171 0.0299
27 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363
28 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149
29 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363
30 C :g500 0.0002 0.0010 0.0054 -0.0046 -0.0028 0.0123 0.0075
31 O :s 1.0023 -0.0055 -0.0122 -0.0040 -0.0016 -0.0383 0.0188
32 O :s 0.0164 0.0201 0.9047 0.3247 -0.2365 -0.3254 0.1682
33 O :s 0.0008 -0.0061 -0.0295 0.0279 0.0213 0.3582 0.0350
34 O :s 0.0069 0.0369 -0.1007 0.1353 -0.0459 -1.4640 -0.6020
35 O :s -0.0097 -0.0229 -0.1974 0.1257 -0.0573 -8.9694 14.3036
36 O :pz -0.0141 -0.0204 -0.4561 0.9699 0.1307 -0.1783 0.0167
37 O :pz 0.0050 -0.0023 0.0104 0.0183 0.0060 -0.2991 -0.2690
38 O :pz 0.0008 0.0188 0.1917 -0.3134 -0.0633 2.5042 1.4364
39 O :pz 0.0042 0.0082 0.1049 -0.1008 -0.0352 1.1057 -2.4715
40 O :dxx -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041
41 O :dyy -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041
42 O :dzz 0.0002 -0.0002 0.0044 -0.0011 -0.0022 0.0120 -0.0136
43 O :dxx -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003
44 O :dyy -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003
45 O :dzz -0.0010 0.0077 0.0156 -0.0143 -0.0109 -0.0258 -0.0327
46 O :dxx 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719
47 O :dyy 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719
48 O :dzz 0.0006 -0.0012 0.0011 0.0340 0.0050 0.1125 -0.6780
52 O :fxxz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329
53 O :fyyz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329
54 O :fzzz 0.0001 -0.0029 -0.0118 0.0208 0.0069 -0.1467 -0.0504
56 O :g500 -0.0002 0.0002 0.0009 0.0001 -0.0001 0.0108 -0.0004
57 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045
59 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045
60 O :g500 0.0000 -0.0006 -0.0002 0.0012 0.0002 -0.0003 -0.0131
Orbital 8 9 10 11 12 13 14
1 C :s -0.0080 0.0000 -0.0251 0.0058 0.0022 -0.0009 -0.0000
2 C :s 0.0755 0.0000 -0.2042 0.0194 -0.5297 -0.0811 0.0000
3 C :s 1.6889 -0.0000 1.1236 0.9453 0.9164 1.9467 -0.0000
4 C :s 17.6124 0.0000 -7.5464 -2.4077 9.1792 34.2429 0.0000
5 C :s -1.6640 -0.0000 -5.7339 -0.6038 -6.4064 0.7080 -0.0000
6 C :pz 0.0458 0.0000 0.0907 -0.1987 0.5541 -0.7912 -0.0000
7 C :pz -0.9230 -0.0000 -1.5697 3.9243 -4.8140 -2.4305 -0.0000
8 C :pz 14.1928 0.0000 -3.0017 -5.4881 19.2761 34.8382 0.0000
9 C :pz -0.4736 -0.0000 -2.6814 -0.8388 1.5295 0.9061 0.0000
10 C :dxx 0.0166 -0.1993 0.0055 -0.0124 -0.0671 0.0705 -0.0850
11 C :dyy 0.0166 0.1993 0.0055 -0.0124 -0.0671 0.0705 0.0850
12 C :dzz 0.0471 0.0000 -0.0775 0.0583 -0.2021 0.0277 0.0000
13 C :dxx -0.1265 1.0217 0.4332 -0.2954 0.9225 -0.5497 0.3386
14 C :dyy -0.1265 -1.0217 0.4332 -0.2954 0.9225 -0.5497 -0.3386
15 C :dzz 0.3784 -0.0000 -0.4342 0.8828 1.7346 1.2074 -0.0000
16 C :dxx 1.3719 -0.6615 1.2027 -2.1224 3.3845 1.5534 -0.5175
17 C :dyy 1.3719 0.6615 1.2027 -2.1224 3.3845 1.5534 0.5175
18 C :dzz 2.4744 0.0000 -1.1542 -0.4206 5.8370 4.8709 0.0000
19 C :fxxz -0.0569 0.0013 0.0370 -0.0469 0.0281 -0.1281 -0.0378
20 C :fyyz -0.0569 -0.0013 0.0370 -0.0469 0.0281 -0.1281 0.0378
21 C :fzzz -0.0365 -0.0000 -0.0178 0.0280 0.0747 -0.0675 -0.0000
22 C :fxxz -0.8680 -0.0408 -0.0524 0.8063 -1.4782 -2.1457 -0.1759
23 C :fyyz -0.8680 0.0408 -0.0524 0.8063 -1.4782 -2.1457 0.1759
24 C :fzzz -0.8014 -0.0000 -0.3918 1.0347 -1.1222 -1.8380 -0.0000
25 C :g500 0.0110 -0.0959 -0.0026 0.0101 -0.0319 0.0305 -0.0401
26 C :g500 0.0220 0.0000 -0.0052 0.0202 -0.0637 0.0609 0.0000
27 C :g500 0.0167 -0.1004 0.0196 -0.0547 -0.0987 0.0081 -0.0836
28 C :g500 0.0110 0.0959 -0.0026 0.0101 -0.0319 0.0305 0.0401
29 C :g500 0.0167 0.1004 0.0196 -0.0547 -0.0987 0.0081 0.0836
30 C :g500 0.0073 0.0000 -0.0030 -0.0389 -0.0340 -0.0096 0.0000
31 O :s 0.0124 -0.0000 0.0598 0.1057 -0.0031 0.0046 0.0000
32 O :s 0.0499 0.0000 -0.1051 0.1820 0.0211 -0.0196 0.0000
33 O :s -0.1949 -0.0000 -0.0277 -2.2717 -0.6179 -0.5995 -0.0000
34 O :s -3.9103 0.0000 4.2967 -9.9530 1.0318 -10.7012 0.0000
35 O :s -18.1701 -0.0000 10.6845 25.1483 -24.9943 -34.9996 -0.0000
36 O :pz -0.2157 0.0000 -0.0689 -0.1370 -0.0219 0.4698 0.0000
37 O :pz -0.2457 -0.0000 0.3958 -0.2270 0.7536 -0.5622 -0.0000
38 O :pz 3.6832 -0.0000 -3.9678 3.9571 -4.3491 8.1841 -0.0000
39 O :pz 6.6385 0.0000 1.3668 -5.2988 3.8497 7.3034 0.0000
40 O :dxx -0.0043 -0.0015 -0.0211 -0.0463 -0.0065 0.0008 0.0415
41 O :dyy -0.0043 0.0015 -0.0211 -0.0463 -0.0065 0.0008 -0.0415
42 O :dzz -0.0031 -0.0000 -0.0361 -0.0292 0.0217 -0.0039 -0.0000
43 O :dxx -0.0172 -0.0144 -0.0315 -0.1126 -0.0382 -0.0147 -0.0929
44 O :dyy -0.0172 0.0144 -0.0315 -0.1126 -0.0382 -0.0147 0.0929
45 O :dzz -0.0610 -0.0000 0.2185 -0.5542 0.0470 -0.2560 -0.0000
46 O :dxx -0.1403 0.0259 -0.1415 -2.5147 0.0826 -0.5831 0.8602
47 O :dyy -0.1403 -0.0259 -0.1415 -2.5147 0.0826 -0.5831 -0.8602
48 O :dzz -0.7773 0.0000 -0.5160 -2.5310 1.2925 -1.3858 0.0000
49 O :fxxz -0.0038 0.0025 0.0173 -0.0078 0.0189 -0.0162 -0.0006
50 O :fyyz -0.0038 -0.0025 0.0173 -0.0078 0.0189 -0.0162 0.0006
51 O :fzzz 0.0026 -0.0000 -0.0016 0.0199 -0.0134 0.0063 -0.0000
52 O :fxxz -0.1511 -0.0110 0.3243 -0.2794 0.3897 -0.3645 -0.1313
53 O :fyyz -0.1511 0.0110 0.3243 -0.2794 0.3897 -0.3645 0.1313
54 O :fzzz -0.1139 -0.0000 0.3258 -0.2044 0.1527 -0.3474 -0.0000
55 O :g500 -0.0001 0.0007 -0.0052 -0.0187 -0.0054 -0.0008 0.0094
56 O :g500 -0.0003 0.0000 -0.0105 -0.0374 -0.0108 -0.0016 0.0000
57 O :g500 -0.0012 -0.0007 -0.0240 -0.0194 -0.0012 0.0050 0.0257
58 O :g500 -0.0001 -0.0007 -0.0052 -0.0187 -0.0054 -0.0008 -0.0094
59 O :g500 -0.0012 0.0007 -0.0240 -0.0194 -0.0012 0.0050 -0.0257
60 O :g500 -0.0066 -0.0000 -0.0134 -0.0084 0.0302 -0.0049 -0.0000
Orbital 15
1 C :s -0.1224
2 C :s -0.7805
3 C :s 6.7705
4 C :s -11.1657
5 C :s -1.0299
6 C :pz -0.3476
7 C :pz 2.0165
8 C :pz -13.9528
9 C :pz -1.4344
12 C :dzz 0.3443
13 C :dxx 0.4561
14 C :dyy 0.4561
15 C :dzz -2.8728
16 C :dxx 0.3292
17 C :dyy 0.3292
18 C :dzz -3.2717
21 C :fzzz -0.1501
22 C :fxxz 0.6148
23 C :fyyz 0.6148
24 C :fzzz -0.1474
27 C :g500 0.2110
29 C :g500 0.2110
30 C :g500 0.1495
32 O :s 0.2463
33 O :s 1.9703
34 O :s 6.0953
35 O :s 8.3682
36 O :pz -0.0509
37 O :pz -0.4225
38 O :pz 2.3890
39 O :pz 1.7700
40 O :dxx 0.0255
41 O :dyy 0.0255
42 O :dzz -0.0551
43 O :dxx 0.0826
44 O :dyy 0.0826
45 O :dzz 0.4101
46 O :dxx 1.7622
47 O :dyy 1.7622
48 O :dzz -2.0803
52 O :fxxz -0.0918
53 O :fyyz -0.0918
54 O :fzzz 0.2869
55 O :g500 0.0156
56 O :g500 0.0312
58 O :g500 0.0156
60 O :g500 -0.0509
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726
2 C :px -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977
3 C :px -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088
4 C :px -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624
5 C :dxz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505
6 C :dxz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060
7 C :dxz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290
8 C :fxxx -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
9 C :fxyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
10 C :fxzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363
11 C :fxxx -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
12 C :fxyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
13 C :fxzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099
14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636
17 O :px 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927
18 O :px -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743
19 O :px -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293
20 O :px -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734
21 O :dxz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809
22 O :dxz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025
23 O :dxz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297
24 O :fxxx 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
25 O :fxyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
26 O :fxzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320
27 O :fxxx -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
28 O :fxyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
29 O :fxzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012
30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732
Orbital 8 9 10 11
1 C :px -0.0000 0.4005 0.6469 -0.7151
2 C :px 0.0000 -0.7881 -1.2903 3.4909
3 C :px 0.0000 -1.1315 11.8279 -5.7359
4 C :px 0.0000 -0.5655 -0.6954 0.3447
5 C :dxz -0.0000 -0.5491 0.6051 0.2713
6 C :dxz 0.0000 2.0770 -2.2523 0.9234
7 C :dxz 0.0000 -2.3664 1.1854 0.1886
8 C :fxxx 0.0228 -0.0080 -0.1120 -0.0076
9 C :fxyy -0.0683 -0.0080 -0.1120 -0.0076
10 C :fxzz -0.0000 -0.1406 -0.0101 0.2585
11 C :fxxx -0.2183 -0.0961 -1.3460 1.2759
12 C :fxyy 0.6550 -0.0961 -1.3460 1.2759
13 C :fxzz 0.0000 -1.3133 -1.6523 0.5548
14 C :g500 -0.0071 -0.2098 0.2315 0.0054
15 C :g500 0.0213 -0.2098 0.2315 0.0054
16 C :g500 -0.0000 -0.3665 0.2217 0.0178
17 O :px 0.0000 -0.5187 0.1443 0.2078
18 O :px -0.0000 -2.1124 2.1304 3.3891
19 O :px 0.0000 11.9455 -8.1687 -13.8788
20 O :px -0.0000 1.1028 -1.0745 0.6650
21 O :dxz -0.0000 -0.0057 0.0320 0.0311
22 O :dxz -0.0000 -0.3571 -0.1006 0.2657
23 O :dxz 0.0000 -0.4752 1.4406 2.0784
24 O :fxxx -0.0014 -0.0386 0.0285 0.0509
25 O :fxyy 0.0043 -0.0386 0.0285 0.0509
26 O :fxzz -0.0000 -0.0021 0.0221 -0.0059
27 O :fxxx 0.0063 -1.0200 0.9150 1.4805
28 O :fxyy -0.0190 -1.0200 0.9150 1.4805
29 O :fxzz -0.0000 -1.0958 0.7260 1.1038
30 O :g500 -0.0019 -0.0148 0.0131 -0.0022
31 O :g500 0.0056 -0.0148 0.0131 -0.0022
32 O :g500 -0.0000 -0.0095 0.0466 0.0560
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726
2 C :py -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977
3 C :py -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088
4 C :py -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624
5 C :dyz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505
6 C :dyz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060
7 C :dyz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290
8 C :fxxy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
9 C :fyyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
10 C :fyzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363
11 C :fxxy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
12 C :fyyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
13 C :fyzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099
14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636
17 O :py 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927
18 O :py -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743
19 O :py -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293
20 O :py -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734
21 O :dyz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809
22 O :dyz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025
23 O :dyz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297
24 O :fxxy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
25 O :fyyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
26 O :fyzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320
27 O :fxxy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
28 O :fyyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
29 O :fyzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012
30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732
Orbital 8 9 10 11
1 C :py -0.0000 0.4005 0.6469 -0.7151
2 C :py 0.0000 -0.7881 -1.2903 3.4909
3 C :py 0.0000 -1.1315 11.8279 -5.7359
4 C :py 0.0000 -0.5655 -0.6954 0.3447
5 C :dyz -0.0000 -0.5491 0.6051 0.2713
6 C :dyz 0.0000 2.0770 -2.2523 0.9234
7 C :dyz 0.0000 -2.3664 1.1854 0.1886
8 C :fxxy -0.0683 -0.0080 -0.1120 -0.0076
9 C :fyyy 0.0228 -0.0080 -0.1120 -0.0076
10 C :fyzz 0.0000 -0.1406 -0.0101 0.2585
11 C :fxxy 0.6550 -0.0961 -1.3460 1.2759
12 C :fyyy -0.2183 -0.0961 -1.3460 1.2759
13 C :fyzz 0.0000 -1.3133 -1.6523 0.5548
14 C :g500 0.0213 -0.2098 0.2315 0.0054
15 C :g500 -0.0071 -0.2098 0.2315 0.0054
16 C :g500 -0.0000 -0.3665 0.2217 0.0178
17 O :py 0.0000 -0.5187 0.1443 0.2078
18 O :py -0.0000 -2.1124 2.1304 3.3891
19 O :py -0.0000 11.9455 -8.1687 -13.8788
20 O :py -0.0000 1.1028 -1.0745 0.6650
21 O :dyz -0.0000 -0.0057 0.0320 0.0311
22 O :dyz 0.0000 -0.3571 -0.1006 0.2657
23 O :dyz 0.0000 -0.4752 1.4406 2.0784
24 O :fxxy 0.0043 -0.0386 0.0285 0.0509
25 O :fyyy -0.0014 -0.0386 0.0285 0.0509
26 O :fyzz -0.0000 -0.0021 0.0221 -0.0059
27 O :fxxy -0.0190 -1.0200 0.9150 1.4805
28 O :fyyy 0.0063 -1.0200 0.9150 1.4805
29 O :fyzz -0.0000 -1.0958 0.7260 1.1038
30 O :g500 0.0056 -0.0148 0.0131 -0.0022
31 O :g500 -0.0019 -0.0148 0.0131 -0.0022
32 O :g500 -0.0000 -0.0095 0.0466 0.0560
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3986 -0.1700 1.1519 0.3488 -2.3806 1.1752 -0.5800
2 C :dxy -2.0434 0.6772 -7.0975 -3.1623 10.7786 -7.1165 0.6372
3 C :dxy 1.3230 -1.0351 0.9228 -0.5693 -1.0643 -0.0481 -0.4210
4 C :fxyz -0.0026 -0.0756 -0.0781 -0.1078 -0.1210 -0.4453 -0.1158
5 C :fxyz 0.0817 -0.3518 0.0658 -2.2360 0.0817 -0.9767 -1.3340
6 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560
7 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560
8 C :g500 0.2008 -0.1673 0.5752 -0.0382 -1.2259 0.2781 -0.4271
9 O :dxy 0.0030 0.0831 0.0214 0.0236 -0.0001 0.0466 0.0917
10 O :dxy 0.0287 -0.1859 -0.1224 -0.0185 -0.4185 -0.6261 0.3231
11 O :dxy -0.0517 1.7205 0.6034 2.4981 0.3254 2.1554 1.4669
12 O :fxyz -0.0051 -0.0012 -0.0093 0.0108 0.0279 -0.0003 0.0665
13 O :fxyz 0.0220 -0.2626 -0.0579 -0.6832 -0.2631 -1.5000 -1.8093
14 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699
15 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699
16 O :g500 0.0014 0.0514 0.0346 0.0864 0.0033 0.1532 0.1190
Orbital 8 9 10
1 C :dxy -0.0000 -0.0545 -0.3621
2 C :dxy 0.0000 1.4144 8.2726
3 C :dxy -0.0000 0.2837 -0.4311
4 C :fxyz -0.0000 -0.1449 0.1500
5 C :fxyz -0.0000 1.2948 0.2533
6 C :g500 -0.2874 -0.1770 -0.9709
7 C :g500 0.2874 -0.1770 -0.9709
8 C :g500 -0.0000 0.9304 -0.8024
9 O :dxy -0.0000 -0.1242 -0.0174
10 O :dxy 0.0000 -0.2292 -0.0616
11 O :dxy 0.0000 -1.2060 -0.3435
12 O :fxyz 0.0000 0.1085 -0.0477
13 O :fxyz -0.0000 0.5889 0.2760
14 O :g500 -0.0056 -0.0854 -0.0248
15 O :g500 0.0056 -0.0854 -0.0248
16 O :g500 -0.0000 -0.2014 0.0162
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 13:56:59 2020
Host name : nazare013.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 : -112.3056916253962072
Iter. 1: Coupled cluster CC2 energy : -112.3056515123649177
Iter. 2: Coupled cluster CC2 energy : -112.3073350668969255
Iter. 3: Coupled cluster CC2 energy : -112.3074928240631323
Iter. 4: Coupled cluster CC2 energy : -112.3074453272358255
Iter. 5: Coupled cluster CC2 energy : -112.3074458470617856
Iter. 6: Coupled cluster CC2 energy : -112.3074471227083535
Iter. 7: Coupled cluster CC2 energy : -112.3074470987413349
Iter. 8: Coupled cluster CC2 energy : -112.3074470401843286
Iter. 9: Coupled cluster CC2 energy : -112.3074470448756443
CC2 energy converged to within 0.10D-07 is -112.307447044876
Final 2-norm of the CC vector function: 3.46849040D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8866556500
Total MP2 energy: -112.3056916254
Total CC2 energy: -112.3074470449
+--------------------------------------------+
! 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 0.4406205932 11.9898962536
2 0.4872049860 13.2575220634
3 0.6268124475 17.0564343368
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.866826451632576
@@ 1 2 -111.820242058863144
@@ 1 3 -111.680634597365525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7074 %
Double Excitation Contribution : 3.2926 %
||T1||/||T2|| : 5.4195
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 | | 0.974294 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062875 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.074927 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.052023 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055736 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | -0.037363 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055736 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | -0.037363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196680
Printed all double excitations greater than 0.036291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5212 %
Double Excitation Contribution : 2.4788 %
||T1||/||T2|| : 6.2724
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 | | 0.973613 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.043676 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088320 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.048366 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.035347 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.035347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.197506
Printed all double excitations greater than 0.031488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4731 %
Double Excitation Contribution : 3.5269 %
||T1||/||T2|| : 5.2301
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 | | 0.966606 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.051535 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.086962 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.061350 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.055688 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.055688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196441
Printed all double excitations greater than 0.037560
--------------------------
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 0.4106048760 11.1731270395
2 0.4506071394 12.2616439990
3 0.6105395001 16.6136249138
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.896842168867565
@@ 1 2 -111.856839905436431
@@ 1 3 -111.696907544730777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3609 %
Double Excitation Contribution (+/-): 0.1581 % / 0.4811 %
||T1||/||T2|| : 12.4684
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 | | 0.820002 |
| 1 1 | 2 5 | 222 | | 0.536587 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019496 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021913 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.021072 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.021072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199360
Printed all double excitations greater than 0.015989
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2222 %
Double Excitation Contribution (+/-): 0.1626 % / 0.6153 %
||T1||/||T2|| : 11.2943
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 | | -0.530416 |
| 1 1 | 2 5 | 222 | | 0.810015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041934 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.023899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9758 %
Double Excitation Contribution (+/-): 0.2460 % / 0.7782 %
||T1||/||T2|| : 9.8307
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 | | 0.953546 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030149 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032684 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.023212 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.026754 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.026754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.198973
Printed all double excitations greater than 0.020240
*******************************************************************************
--------------------------
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 0.4207089622 11.4480732099
2 0.5508981735 14.9907018606
3 0.6632318044 18.0474554505
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.886738082714814
@@ 2 2 -111.756548871341508
@@ 2 3 -111.644215240451203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5436 %
Double Excitation Contribution : 3.4564 %
||T1||/||T2|| : 5.2851
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 | | 0.965498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.041984 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.041425 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068391 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091487 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.059372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4309 %
Double Excitation Contribution : 2.5691 %
||T1||/||T2|| : 6.1583
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 | | 0.950214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.034242 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.033953 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054257 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.040746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6108
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 | | 0.917255 |
| 2 1 | 2 4 | 95 | | 0.229552 |
| 2 1 | 3 4 | 96 | | -0.216179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057719 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052755 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060145 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061352 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.062207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042391
*******************************************************************************
--------------------------
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 0.3647968978 9.9266285446
2 0.4988890299 13.5754610702
3 0.6413604971 17.4523069026
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.942650147076463
@@ 2 2 -111.808558014994063
@@ 2 3 -111.666086547814430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4524 %
Double Excitation Contribution (+/-): 0.1140 % / 0.4336 %
||T1||/||T2|| : 13.4766
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 | | 0.843005 |
| 2 1 | 2 5 | 126 | | 0.453568 |
| 2 1 | 3 5 | 127 | | -0.268864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.016433 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016948 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025421 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1694 % / 0.5969 %
||T1||/||T2|| : 11.3797
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 | | -0.502074 |
| 2 1 | 2 5 | 126 | | 0.817795 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017642 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022466 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023652 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5646 %
Double Excitation Contribution (+/-): 0.4381 % / 0.9974 %
||T1||/||T2|| : 8.2865
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 | | 0.852286 |
| 2 1 | 2 4 | 95 | | 0.404871 |
| 2 1 | 3 4 | 96 | | -0.265498 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.026008 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027108 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.026748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023962
*******************************************************************************
--------------------------
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 0.4207089622 11.4480732099
2 0.5508981735 14.9907018606
3 0.6632318044 18.0474554505
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.886738082714814
@@ 3 2 -111.756548871341153
@@ 3 3 -111.644215240451203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5436 %
Double Excitation Contribution : 3.4564 %
||T1||/||T2|| : 5.2851
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 | | 0.965498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.041425 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.041984 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068391 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091487 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.059372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196513
Printed all double excitations greater than 0.037183
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4309 %
Double Excitation Contribution : 2.5691 %
||T1||/||T2|| : 6.1583
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 | | 0.950214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.034242 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.033953 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.040746 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.197414
Printed all double excitations greater than 0.032057
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5076 %
Double Excitation Contribution : 4.4924 %
||T1||/||T2|| : 4.6108
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 | | 0.917255 |
| 3 1 | 2 4 | 95 | | 0.229552 |
| 3 1 | 3 4 | 96 | | -0.216179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057719 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061352 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.062207 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052755 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195456
Printed all double excitations greater than 0.042391
*******************************************************************************
--------------------------
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 0.3647968978 9.9266285446
2 0.4988890299 13.5754610703
3 0.6413604971 17.4523069026
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.942650147076478
@@ 3 2 -111.808558014993793
@@ 3 3 -111.666086547814444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4524 %
Double Excitation Contribution (+/-): 0.1140 % / 0.4336 %
||T1||/||T2|| : 13.4766
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 | | 0.843005 |
| 3 1 | 2 5 | 126 | | 0.453568 |
| 3 1 | 3 5 | 127 | | -0.268864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.016433 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016948 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025421 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.019604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199452
Printed all double excitations greater than 0.014800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2337 %
Double Excitation Contribution (+/-): 0.1694 % / 0.5969 %
||T1||/||T2|| : 11.3797
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 | | -0.502074 |
| 3 1 | 2 5 | 126 | | 0.817795 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017642 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022466 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023652 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017508
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5646 %
Double Excitation Contribution (+/-): 0.4381 % / 0.9974 %
||T1||/||T2|| : 8.2865
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 | | 0.852286 |
| 3 1 | 2 4 | 95 | | 0.404871 |
| 3 1 | 3 4 | 96 | | -0.265498 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.026008 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.026748 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.027108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198559
Printed all double excitations greater than 0.023962
*******************************************************************************
--------------------------
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 0.7251141017 19.7313584176
2 0.7559394637 20.5701591858
3 0.7586277069 20.6433100039
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.582332943169050
@@ 4 2 -111.551507581190947
@@ 4 3 -111.548819338008897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.7314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7812 %
Double Excitation Contribution : 3.2188 %
||T1||/||T2|| : 5.4834
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 | | 0.978262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.050899 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058575 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.064089 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.041252 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.054259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196755
Printed all double excitations greater than 0.035882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8824 %
Double Excitation Contribution : 3.1176 %
||T1||/||T2|| : 5.5745
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 | | -0.611943 |
| 2 3 | 2 1 | 113 | | -0.266528 |
| 3 2 | 1 1 | 81 | | 0.611943 |
| 3 2 | 2 1 | 82 | | 0.266528 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008625 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.007942 |
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.007071 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008011 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008625 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.007942 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.013250 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010355 |
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.007071 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.013250 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008011 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010355 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007780 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010699 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009505 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.013932 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010221 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.008617 |
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007780 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010699 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.013932 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010221 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.008617 |
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007780 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.013932 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010221 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.008617 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010699 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009505 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007780 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.013932 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010221 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.008617 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010699 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008522 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.022342 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017808 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009268 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011556 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016291 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007731 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.030263 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010853 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008522 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010236 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.020446 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015067 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.007296 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.008237 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.030155 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028732 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011938 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.013015 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.009713 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.012187 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.007882 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010264 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009835 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.008522 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010236 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.020446 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015067 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.007296 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.008237 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.030155 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028732 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.011938 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.013015 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009835 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.022342 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017808 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.009268 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011556 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016291 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007731 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.030155 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031416 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.011734 |
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.007226 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.015530 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.007882 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010264 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008522 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.030155 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031416 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.011734 |
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.007226 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015530 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.030263 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010853 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.009713 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.012187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.196858
Printed all double excitations greater than 0.007063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.6433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4937 %
Double Excitation Contribution : 3.5063 %
||T1||/||T2|| : 5.2460
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 | | 0.245394 |
| 3 2 | 1 1 | 81 | | 0.621937 |
| 3 2 | 2 1 | 82 | | 0.245394 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010409 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 14077 | -0.007522 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009677 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.008164 |
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.007917 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008567 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 14527 | -0.007522 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.010356 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.010231 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009677 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.010231 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | 0.008164 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.029594 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.023647 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.016752 |
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.007917 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.023647 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013183 |
| 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.008949 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.008567 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.016752 |
| 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.008949 |
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007851 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010819 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.010069 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014439 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010069 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.008720 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.009774 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.007953 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.007953 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009774 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.010069 |
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007851 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014439 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010069 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.008720 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010819 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009842 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.010045 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023075 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018325 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009603 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011924 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016752 |
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007987 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.031244 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011144 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008631 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010533 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.020988 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015385 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.008373 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032243 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029120 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011902 |
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.007667 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.013123 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.009067 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.011301 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.007729 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010269 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010107 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008631 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010533 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.020988 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.015385 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008373 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032243 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029120 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.011902 |
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.007667 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.013123 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010107 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.023075 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.018325 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.009603 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.011924 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.016752 |
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007987 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035398 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033195 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.012356 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.015956 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.007729 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.010269 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035398 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.033195 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012356 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015956 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.031244 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011144 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.009067 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.011301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.196462
Printed all double excitations greater than 0.007490
*******************************************************************************
--------------------------
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 0.6988074708 19.0155185777
2 0.7450175515 20.2729588373
3 0.7558134769 20.5667309115
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.608639574038861
@@ 4 2 -111.562429493366835
@@ 4 3 -111.551633567957410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3593 %
Double Excitation Contribution (+/-): 0.1489 % / 0.4918 %
||T1||/||T2|| : 12.4535
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 | | -0.250099 |
| 3 2 | 1 1 | 81 | | -0.250099 |
| 4 1 | 1 5 | 65 | | 0.893118 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.019015 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.025530 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.018928 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.016385 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.016385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.199358
Printed all double excitations greater than 0.016008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0433 %
Double Excitation Contribution (+/-): 0.2486 % / 0.7081 %
||T1||/||T2|| : 10.1749
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 | | 0.530615 |
| 2 3 | 2 1 | 113 | | 0.275631 |
| 3 2 | 1 1 | 81 | | 0.530615 |
| 3 2 | 2 1 | 82 | | 0.275631 |
| 4 1 | 1 5 | 65 | | 0.436701 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007755 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005437 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007755 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005437 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004093 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004587 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010130 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008012 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.007599 |
| 1 2 3 1 | 40 5 1 5 | 211 129 | (+) 29139 | 0.004423 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010130 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008012 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.007599 |
| 3 1 1 2 | 5 1 5 1 | 129 156 | (+) 35159 | 0.004423 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004587 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004093 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.009816 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.013166 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.005924 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009616 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.005790 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007402 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007181 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008748 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.009373 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006502 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007499 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004923 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.004846 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005960 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006893 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.008386 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.012751 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004424 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004400 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.003918 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004083 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.006719 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008835 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004339 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006469 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010896 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010529 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011718 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006044 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.004910 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.005228 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005505 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.004747 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.005800 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.003995 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005217 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004032 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004171 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.003918 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004083 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.006719 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008835 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004339 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006469 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010896 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011718 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.004910 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005505 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010529 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006044 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004032 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004171 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008748 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.009373 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006502 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007499 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004923 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.004846 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005960 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.006893 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012265 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013471 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005128 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006713 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.003995 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005217 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007402 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007181 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012265 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013471 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005128 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006713 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008386 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.012751 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004424 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004400 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.004747 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005800 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.199041
Printed all double excitations greater than 0.003912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8515 %
Double Excitation Contribution (+/-): 0.3193 % / 0.8292 %
||T1||/||T2|| : 9.2774
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 | | 0.617856 |
| 2 3 | 2 1 | 113 | | 0.269512 |
| 3 2 | 1 1 | 81 | | -0.617856 |
| 3 2 | 2 1 | 82 | | -0.269512 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005165 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.004844 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | 0.004301 |
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.005121 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005177 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004844 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005177 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | -0.005384 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.012703 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010949 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.007499 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010949 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.006260 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.004301 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.007499 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004844 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004844 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004844 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004844 |
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | -0.004962 |
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | 0.004962 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.004302 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.010494 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.011275 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007808 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008987 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.004318 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.004677 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.005892 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.005831 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007131 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008222 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010476 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.015269 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005908 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005478 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.004302 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005291 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005167 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.008007 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.010318 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005768 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007604 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013641 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013215 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013823 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.007628 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.005686 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006291 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006430 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.004719 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.005755 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.005595 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004782 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004964 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | -0.004473 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.004302 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005291 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005167 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008007 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.010318 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005768 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007604 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013641 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013823 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005686 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006430 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013215 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007628 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004782 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004964 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.004473 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.010494 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.011275 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007808 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008987 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.004318 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004677 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005892 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.005831 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007131 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008222 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.016798 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016532 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006259 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007977 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005595 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.004302 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016798 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016532 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.006259 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007977 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010476 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.015269 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005908 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005478 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.004719 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005755 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.004287
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 : -112.3074470448756443
Iter. 1: Coupled cluster CCSD energy : -112.3123822066378921
Iter. 2: Coupled cluster CCSD energy : -112.3171075826247858
Iter. 3: Coupled cluster CCSD energy : -112.3170390352082109
Iter. 4: Coupled cluster CCSD energy : -112.3169923097923970
Iter. 5: Coupled cluster CCSD energy : -112.3170009927852959
Iter. 6: Coupled cluster CCSD energy : -112.3170006728030899
Iter. 7: Coupled cluster CCSD energy : -112.3170005095625612
Iter. 8: Coupled cluster CCSD energy : -112.3170004563923214
Iter. 9: Coupled cluster CCSD energy : -112.3170004547687597
CCSD energy converged to within 0.10D-07 is -112.317000454769
Final 2-norm of the CC vector function: 7.31638179D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.3074470449
Total CCSD energy: -112.3170004548
+--------------------------------------------+
! 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 0.4396828103 11.9643778813
2 0.4840796613 13.1724776526
3 0.6256514739 17.0248426373
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.877317644479120
@@ 1 2 -111.832920793441261
@@ 1 3 -111.691348980886545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6504 %
Double Excitation Contribution : 4.3496 %
||T1||/||T2|| : 4.6894
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 | | 0.968428 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062427 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086227 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.066054 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.060999 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.060999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2738 %
Double Excitation Contribution : 3.7262 %
||T1||/||T2|| : 5.0830
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 | | 0.966691 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054804 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.104029 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.076575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196238
Printed all double excitations greater than 0.038607
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3759 %
Double Excitation Contribution : 4.6241 %
||T1||/||T2|| : 4.5416
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 | | 0.959510 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053131 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.097559 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.075088 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.061017 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.061017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043007
--------------------------
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 0.4100515490 11.1580702461
2 0.4496822973 12.2364777644
3 0.6099605099 16.5978697869
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.906948905754746
@@ 1 2 -111.867318157463885
@@ 1 3 -111.707039944901737
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1769 %
Double Excitation Contribution (+/-): 0.1542 % / 0.6689 %
||T1||/||T2|| : 10.9771
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 | | 0.822580 |
| 1 1 | 2 5 | 222 | | 0.530627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021126 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025274 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024229 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0075 %
Double Excitation Contribution (+/-): 0.1417 % / 0.8509 %
||T1||/||T2|| : 9.9877
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 | | -0.523736 |
| 1 1 | 2 5 | 222 | | 0.811599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046740 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.199005
Printed all double excitations greater than 0.019925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7590 %
Double Excitation Contribution (+/-): 0.2167 % / 1.0243 %
||T1||/||T2|| : 8.9207
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 | | 0.951188 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030625 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.037624 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.029164 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.029759 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.029759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022280
*******************************************************************************
--------------------------
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 0.4177807337 11.3683920598
2 0.5495055000 14.9528052865
3 0.6700503995 18.2329988604
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.899219721084989
@@ 2 2 -111.767494954751271
@@ 2 3 -111.646950055286354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2282 %
Double Excitation Contribution : 4.7718 %
||T1||/||T2|| : 4.4673
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 | | 0.957731 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.047353 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.045956 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.072428 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.105566 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.077850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4823 %
Double Excitation Contribution : 3.5177 %
||T1||/||T2|| : 5.2371
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 | | 0.944586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037772 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.037677 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038717 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.069122 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.047634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3436 %
Double Excitation Contribution : 4.6564 %
||T1||/||T2|| : 4.5250
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 | | 0.903229 |
| 2 1 | 2 4 | 95 | | 0.255590 |
| 2 1 | 3 4 | 96 | | -0.234642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.048729 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044359 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.053625 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.055677 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043157
*******************************************************************************
--------------------------
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 0.3635085176 9.8915699355
2 0.4967476536 13.5171912588
3 0.6458030467 17.5731948282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.953491937188673
@@ 2 2 -111.820252801120830
@@ 2 3 -111.671197408050077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.1067 % / 0.6547 %
||T1||/||T2|| : 11.4165
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 | | 0.844384 |
| 2 1 | 2 5 | 126 | | 0.449175 |
| 2 1 | 3 5 | 127 | | -0.268285 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.019618 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021049 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.032357 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.1597 % / 0.8845 %
||T1||/||T2|| : 9.7345
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 | | -0.496932 |
| 2 1 | 2 5 | 126 | | 0.818901 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.021392 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027594 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030894 |
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | 0.020889 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024042 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5955 %
Double Excitation Contribution (+/-): 0.3440 % / 1.0605 %
||T1||/||T2|| : 8.3787
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 | | 0.830066 |
| 2 1 | 2 4 | 95 | | 0.433642 |
| 2 1 | 3 4 | 96 | | -0.281980 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023702
*******************************************************************************
--------------------------
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 0.4177807337 11.3683920598
2 0.5495055000 14.9528052864
3 0.6700503995 18.2329988604
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.899219721084876
@@ 3 2 -111.767494954751811
@@ 3 3 -111.646950055286311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2282 %
Double Excitation Contribution : 4.7718 %
||T1||/||T2|| : 4.4673
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 | | 0.957731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.045956 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.047353 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.072428 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.105566 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.077850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.195170
Printed all double excitations greater than 0.043689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4823 %
Double Excitation Contribution : 3.5177 %
||T1||/||T2|| : 5.2371
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 | | 0.944586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037772 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.037677 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038717 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.047634 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.069122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.196451
Printed all double excitations greater than 0.037511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3436 %
Double Excitation Contribution : 4.6564 %
||T1||/||T2|| : 4.5250
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 | | 0.903229 |
| 3 1 | 2 4 | 95 | | 0.255590 |
| 3 1 | 3 4 | 96 | | -0.234642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.048729 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055677 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057731 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.044359 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.053625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.195288
Printed all double excitations greater than 0.043157
*******************************************************************************
--------------------------
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 0.3635085176 9.8915699355
2 0.4967476536 13.5171912588
3 0.6458030467 17.5731948282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.953491937188687
@@ 3 2 -111.820252801121057
@@ 3 3 -111.671197408050091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2386 %
Double Excitation Contribution (+/-): 0.1067 % / 0.6547 %
||T1||/||T2|| : 11.4165
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 | | 0.844384 |
| 3 1 | 2 5 | 126 | | 0.449175 |
| 3 1 | 3 5 | 127 | | -0.268285 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.019618 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021049 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.032357 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.026188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9946
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017452
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9557 %
Double Excitation Contribution (+/-): 0.1597 % / 0.8845 %
||T1||/||T2|| : 9.7345
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 | | -0.496932 |
| 3 1 | 2 5 | 126 | | 0.818901 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.021392 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027594 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030894 |
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | 0.020889 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024042 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198953
Printed all double excitations greater than 0.020438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5955 %
Double Excitation Contribution (+/-): 0.3440 % / 1.0605 %
||T1||/||T2|| : 8.3787
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 | | 0.830066 |
| 3 1 | 2 4 | 95 | | 0.433642 |
| 3 1 | 3 4 | 96 | | -0.281980 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.024411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.198591
Printed all double excitations greater than 0.023702
*******************************************************************************
--------------------------
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 0.7183691697 19.5478194804
2 0.7529317510 20.4883151597
3 0.7541597610 20.5217310110
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.598631285100595
@@ 4 2 -111.564068703792913
@@ 4 3 -111.562840693814579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0632 %
Double Excitation Contribution : 5.9368 %
||T1||/||T2|| : 3.9805
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 | | 0.966108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.071972 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.056799 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.056799 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.050495 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069185 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.083246 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.050147 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.068872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.193972
Printed all double excitations greater than 0.048731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4617 %
Double Excitation Contribution : 5.5383 %
||T1||/||T2|| : 4.1299
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 | | 0.605069 |
| 2 3 | 2 1 | 113 | | 0.259682 |
| 3 2 | 1 1 | 81 | | 0.605069 |
| 3 2 | 2 1 | 82 | | 0.259682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.060462 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.064184 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.064184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.194383
Printed all double excitations greater than 0.047067
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1556 %
Double Excitation Contribution : 3.8444 %
||T1||/||T2|| : 5.0012
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 | | -0.603286 |
| 2 3 | 2 1 | 113 | | -0.273721 |
| 3 2 | 1 1 | 81 | | 0.603286 |
| 3 2 | 2 1 | 82 | | 0.273721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008625 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.008636 |
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.008202 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.009659 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008625 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.008636 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.034734 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.024573 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.014104 |
| 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.008167 |
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.008202 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.034734 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.009659 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.024573 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.014104 |
| 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.008167 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010729 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.010900 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016625 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014459 |
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.008100 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012721 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010729 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016625 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014459 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008100 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012721 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016625 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014459 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012721 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010729 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008100 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.010900 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016625 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014459 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012721 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010729 |
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.008100 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.011933 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.018850 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014877 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009055 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.010065 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.014238 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.033401 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.012374 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.011933 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011590 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.023911 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016906 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.008703 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009278 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.026236 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026331 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011166 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011990 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.010203 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014052 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.008847 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010897 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008959 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.011933 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011590 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.023911 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016906 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.008703 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009278 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.026236 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026331 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.011166 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011990 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008959 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.018850 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014877 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.009055 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.010065 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.014238 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.026236 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030373 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.011615 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.015516 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.008847 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010897 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.011933 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.026236 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030373 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.011615 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015516 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.033401 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.012374 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.010203 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.007843
*******************************************************************************
--------------------------
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 0.6954517567 18.9242049509
2 0.7408221961 20.1587974101
3 0.7488091056 20.3761322720
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.621548698074434
@@ 4 2 -111.576178258641633
@@ 4 3 -111.568191349183181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0940 %
Double Excitation Contribution (+/-): 0.1425 % / 0.7635 %
||T1||/||T2|| : 10.4581
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 | | -0.229146 |
| 3 2 | 1 1 | 81 | | -0.229146 |
| 4 1 | 1 5 | 65 | | 0.905827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.024877 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035652 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.026952 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020164 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7910 %
Double Excitation Contribution (+/-): 0.2178 % / 0.9912 %
||T1||/||T2|| : 9.0396
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 | | 0.532478 |
| 2 3 | 2 1 | 113 | | 0.286457 |
| 3 2 | 1 1 | 81 | | 0.532478 |
| 3 2 | 2 1 | 82 | | 0.286457 |
| 4 1 | 1 5 | 65 | | 0.402885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.017913 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.012308 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.007674 |
| 3 2 1 1 | 6 1 5 5 | 130 125 | (-) 28154 | 0.004484 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.017913 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.012308 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.007674 |
| 3 2 1 1 | 1 6 5 5 | 125 130 | (-) 29279 | -0.004484 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004427 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005006 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004778 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.013536 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.004974 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.012961 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005334 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.012314 |
| 1 2 3 1 | 42 3 1 5 | 213 127 | (-) 28689 | -0.004700 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.013536 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.012961 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.012314 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004778 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.004974 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005334 |
| 3 1 1 2 | 3 3 5 1 | 127 158 | (-) 35609 | 0.004700 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004427 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005006 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.012873 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.017457 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.007922 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.012827 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007522 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007917 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007336 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007139 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.008143 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005057 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006422 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004804 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006160 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.008868 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.014427 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005036 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005210 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005648 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004752 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.007396 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.010590 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004849 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007481 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.008911 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008235 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010559 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004875 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.004494 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005128 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005174 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006841 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005633 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005648 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004752 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.007396 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.010590 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004849 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007481 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.008911 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010559 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.004494 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005128 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008235 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004875 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007139 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.008143 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005057 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006422 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004804 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.006160 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.011252 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013765 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005377 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006998 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005633 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007917 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007336 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.011252 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013765 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005377 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006998 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008868 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.014427 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005036 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005210 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005174 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.004398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.3761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1280 %
Double Excitation Contribution (+/-): 0.2711 % / 1.6009 %
||T1||/||T2|| : 7.2401
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 | | 0.602179 |
| 2 3 | 2 1 | 113 | | 0.288754 |
| 3 2 | 1 1 | 81 | | -0.602179 |
| 3 2 | 2 1 | 82 | | -0.288754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.036826 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037511 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.037511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.198119
Printed all double excitations greater than 0.027364
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 : -112.3170004547687597
Iter. 1: Coupled cluster CC3 energy : -112.3279192141707341
Iter. 2: Coupled cluster CC3 energy : -112.3279543057639955
Iter. 3: Coupled cluster CC3 energy : -112.3281656587849824
Iter. 4: Coupled cluster CC3 energy : -112.3281867820733595
Iter. 5: Coupled cluster CC3 energy : -112.3281802033106942
Iter. 6: Coupled cluster CC3 energy : -112.3281810361094699
Iter. 7: Coupled cluster CC3 energy : -112.3281810070198361
Iter. 8: Coupled cluster CC3 energy : -112.3281809929188739
Iter. 9: Coupled cluster CC3 energy : -112.3281809882788025
CC3 energy converged to within 0.10D-07 is -112.328180988279
Final 2-norm of the CC vector function: 2.12491898D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.3170004548
Total CC3 energy: -112.3281809883
+--------------------------------------------+
! 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= 0.625651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4367423939 11.8843650819
2 0.4816195586 13.1055348523
3 0.6227996775 16.9472413107
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.891438594352749
@@ 1 2 -111.846561429672988
@@ 1 3 -111.705381310763613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6182 %
Double Excitation Contribution : 5.3818 %
||T1||/||T2|| : 4.1930
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 | | 0.963292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073754 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095877 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069690 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.070144 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.070144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6744 %
Double Excitation Contribution : 4.3256 %
||T1||/||T2|| : 4.7030
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 | | 0.964099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059604 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112351 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079189 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042746 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3471 %
Double Excitation Contribution : 5.6529 %
||T1||/||T2|| : 4.0854
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 | | 0.954760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.062088 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.109158 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.079151 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.069616 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.069616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047552
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= 0.622800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436743 11.884390
2 0.481620 13.105535
3 0.622801 16.947286
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.705379681336282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6182 %
Double Excitation Contribution : 5.3818 %
||T1||/||T2|| : 4.1930
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 | | 0.963292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073754 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095877 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069690 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.070144 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.070144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194544
Printed all double excitations greater than 0.046397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6744 %
Double Excitation Contribution : 4.3256 %
||T1||/||T2|| : 4.7030
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 | | 0.964099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059605 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112351 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079188 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042746 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3471 %
Double Excitation Contribution : 5.6529 %
||T1||/||T2|| : 4.0854
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 | | 0.954760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.062088 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.109158 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.079151 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.069616 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.069616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.194265
Printed all double excitations greater than 0.047552
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= 0.481620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436893 11.888456
2 0.481708 13.107935
Converged root to diff. -0.000088 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.846473233700621
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6707 %
Double Excitation Contribution : 5.3293 %
||T1||/||T2|| : 4.2148
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 | | 0.963564 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073051 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095310 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069531 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069724 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7034 %
Double Excitation Contribution : 4.2966 %
||T1||/||T2|| : 4.7196
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 | | 0.964243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059328 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111893 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079093 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042480 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195656
Printed all double excitations greater than 0.041456
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.436893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436938 11.889690
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.891242898860938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6858 %
Double Excitation Contribution : 5.3142 %
||T1||/||T2|| : 4.2211
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 | | 0.963639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.072851 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095142 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069485 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069602 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046105
--------------------------
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= 0.609961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4082818869 11.1099152903
2 0.4481520456 12.1948374964
3 0.6074845237 16.5304947767
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.919899101383862
@@ 1 2 -111.880028942713565
@@ 1 3 -111.720696464553001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8138 %
||T1||/||T2|| : 9.9168
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 | | 0.828706 |
| 1 1 | 2 5 | 222 | | 0.519447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024549 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026958 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027960 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.1741 % / 1.0242 %
||T1||/||T2|| : 9.0799
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 | | -0.500080 |
| 1 1 | 2 5 | 222 | | 0.825867 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052749 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4562 %
Double Excitation Contribution (+/-): 0.2662 % / 1.2777 %
||T1||/||T2|| : 7.9859
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 | | 0.952552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036318 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.042309 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.030947 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.034021 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.034021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024850
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= 0.607485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408281 11.109899
2 0.448150 12.194792
3 0.607483 16.530454
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 -111.720697962022015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1099 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9934 %
Double Excitation Contribution (+/-): 0.1928 % / 0.8139 %
||T1||/||T2|| : 9.9167
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 | | 0.828712 |
| 1 1 | 2 5 | 222 | | 0.519437 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024550 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026958 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027961 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198991
Printed all double excitations greater than 0.020066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1948 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8016 %
Double Excitation Contribution (+/-): 0.1741 % / 1.0242 %
||T1||/||T2|| : 9.0799
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 | | -0.500076 |
| 1 1 | 2 5 | 222 | | 0.825870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052748 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4562 %
Double Excitation Contribution (+/-): 0.2662 % / 1.2776 %
||T1||/||T2|| : 7.9859
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 | | 0.952552 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036318 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.042309 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.030947 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.034021 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.034021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.198450
Printed all double excitations greater than 0.024850
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= 0.448150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408392 11.112906
2 0.448227 12.196878
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.879953968824495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0023 %
Double Excitation Contribution (+/-): 0.1909 % / 0.8068 %
||T1||/||T2|| : 9.9616
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 | | 0.828345 |
| 1 1 | 2 5 | 222 | | 0.520118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024313 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026869 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027782 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8123 %
Double Excitation Contribution (+/-): 0.1725 % / 1.0152 %
||T1||/||T2|| : 9.1211
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 | | -0.501446 |
| 1 1 | 2 5 | 222 | | 0.825101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052356 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198809
Printed all double excitations greater than 0.021796
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408418 11.113610
Converged root to diff. -0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.919763337402514
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0040 %
Double Excitation Contribution (+/-): 0.1905 % / 0.8055 %
||T1||/||T2|| : 9.9701
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 | | 0.828364 |
| 1 1 | 2 5 | 222 | | 0.520103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024277 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026855 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027750 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019960
*******************************************************************************
--------------------------
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= 0.670050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153540518 11.3023586880
2 0.5475225893 14.8988475408
3 0.6677610686 18.1707029989
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.912826936431088
@@ 2 2 -111.780658398987185
@@ 2 3 -111.660419919651176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2791 %
Double Excitation Contribution : 5.7209 %
||T1||/||T2|| : 4.0595
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 | | 0.953304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054304 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053021 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083774 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116035 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7484 %
Double Excitation Contribution : 4.2516 %
||T1||/||T2|| : 4.7456
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 | | 0.941834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078552 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8017 %
Double Excitation Contribution : 6.1983 %
||T1||/||T2|| : 3.8902
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 | | 0.895902 |
| 2 1 | 2 4 | 95 | | 0.253406 |
| 2 1 | 3 4 | 96 | | -0.233386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055934 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063218 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068458 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049793
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= 0.667761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415355 11.302397
2 0.547525 14.898901
3 0.667758 18.170629
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 -111.660422632125787
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2791 %
Double Excitation Contribution : 5.7209 %
||T1||/||T2|| : 4.0595
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 | | 0.953304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054304 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053021 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083774 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116035 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7484 %
Double Excitation Contribution : 4.2516 %
||T1||/||T2|| : 4.7456
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 | | 0.941834 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078552 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8017 %
Double Excitation Contribution : 6.1983 %
||T1||/||T2|| : 3.8902
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 | | 0.895902 |
| 2 1 | 2 4 | 95 | | 0.253406 |
| 2 1 | 3 4 | 96 | | -0.233386 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055934 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063218 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068458 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049793
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= 0.547525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415461 11.305257
2 0.547655 14.902453
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= 0.547655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415461 11.305255
2 0.547655 14.902451
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.780525992421133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3190 %
Double Excitation Contribution : 5.6810 %
||T1||/||T2|| : 4.0746
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 | | 0.953506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054033 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052740 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083207 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115544 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7750 %
Double Excitation Contribution : 4.2250 %
||T1||/||T2|| : 4.7611
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 | | 0.941972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043666 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041664 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042358 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078262 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041110
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415570 11.308236
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415570 11.308234
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.912611020675570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3580 %
Double Excitation Contribution : 5.6420 %
||T1||/||T2|| : 4.0895
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 | | 0.953714 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053769 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052467 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082660 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115069 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194276
Printed all double excitations greater than 0.047506
*******************************************************************************
--------------------------
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= 0.645803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625290940 9.8649184628
2 0.4950900171 13.4720846734
3 0.6440634218 17.5258572254
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.965651894327323
@@ 2 2 -111.833090971195375
@@ 2 3 -111.684117566507524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
||T1||/||T2|| : 10.4795
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 | | 0.845763 |
| 2 1 | 2 5 | 126 | | 0.445864 |
| 2 1 | 3 5 | 127 | | -0.267008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022455 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
||T1||/||T2|| : 8.8118
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 | | -0.492485 |
| 2 1 | 2 5 | 126 | | 0.820501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024652 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032282 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034442 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
||T1||/||T2|| : 7.2530
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 | | 0.830410 |
| 2 1 | 2 4 | 95 | | 0.427829 |
| 2 1 | 3 4 | 96 | | -0.282411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028888 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027316
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= 0.644063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362529 9.864919
2 0.495090 13.472074
3 0.644058 17.525716
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.684122740108293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
||T1||/||T2|| : 10.4795
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 | | 0.845765 |
| 2 1 | 2 5 | 126 | | 0.445861 |
| 2 1 | 3 5 | 127 | | -0.267007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022455 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
||T1||/||T2|| : 8.8118
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 | | -0.492478 |
| 2 1 | 2 5 | 126 | | 0.820504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024652 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032283 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034443 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
||T1||/||T2|| : 7.2530
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 | | 0.830410 |
| 2 1 | 2 4 | 95 | | 0.427829 |
| 2 1 | 3 4 | 96 | | -0.282411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028888 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027316
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= 0.495090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362629 9.867640
2 0.495218 13.475555
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= 0.495218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362629 9.867640
2 0.495218 13.475556
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.832963419938906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1036 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7705 %
||T1||/||T2|| : 10.5147
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 | | 0.845819 |
| 2 1 | 2 5 | 126 | | 0.445862 |
| 2 1 | 3 5 | 127 | | -0.266949 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022338 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024087 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035383 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7392 %
Double Excitation Contribution (+/-): 0.1930 % / 1.0678 %
||T1||/||T2|| : 8.8496
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 | | -0.492313 |
| 2 1 | 2 5 | 126 | | 0.820655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024493 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032050 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034274 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026376 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022457
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362715 9.869971
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.965466202586086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1084 %
Double Excitation Contribution (+/-): 0.1252 % / 0.7663 %
||T1||/||T2|| : 10.5434
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 | | 0.845886 |
| 2 1 | 2 5 | 126 | | 0.445831 |
| 2 1 | 3 5 | 127 | | -0.266886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022245 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023944 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035244 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018885
*******************************************************************************
--------------------------
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= 0.670050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4153540518 11.3023586880
2 0.5475225893 14.8988475409
3 0.6677610686 18.1707029989
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.912826936431046
@@ 3 2 -111.780658398986930
@@ 3 3 -111.660419919651162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2791 %
Double Excitation Contribution : 5.7209 %
||T1||/||T2|| : 4.0595
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 | | 0.953304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053021 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054304 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083774 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116035 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7484 %
Double Excitation Contribution : 4.2516 %
||T1||/||T2|| : 4.7456
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 | | 0.941834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054583 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8017 %
Double Excitation Contribution : 6.1983 %
||T1||/||T2|| : 3.8902
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 | | 0.895902 |
| 3 1 | 2 4 | 95 | | 0.253406 |
| 3 1 | 3 4 | 96 | | -0.233386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068458 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067530 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055934 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049793
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= 0.667761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415355 11.302397
2 0.547525 14.898901
3 0.667758 18.170629
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 -111.660422632125773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2791 %
Double Excitation Contribution : 5.7209 %
||T1||/||T2|| : 4.0595
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 | | 0.953304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053021 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054304 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083774 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116035 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194195
Printed all double excitations greater than 0.047837
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7484 %
Double Excitation Contribution : 4.2516 %
||T1||/||T2|| : 4.7456
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 | | 0.941834 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054583 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195702
Printed all double excitations greater than 0.041239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8017 %
Double Excitation Contribution : 6.1983 %
||T1||/||T2|| : 3.8902
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 | | 0.895902 |
| 3 1 | 2 4 | 95 | | 0.253406 |
| 3 1 | 3 4 | 96 | | -0.233386 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068458 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067530 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055934 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.193703
Printed all double excitations greater than 0.049793
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= 0.547525
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415461 11.305257
2 0.547655 14.902453
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= 0.547655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415461 11.305255
2 0.547655 14.902451
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.780525992420891
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3190 %
Double Excitation Contribution : 5.6810 %
||T1||/||T2|| : 4.0746
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 | | 0.953506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052740 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054033 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083207 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115544 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.194236
Printed all double excitations greater than 0.047670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7750 %
Double Excitation Contribution : 4.2250 %
||T1||/||T2|| : 4.7611
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 | | 0.941972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043666 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041664 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042358 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054363 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195729
Printed all double excitations greater than 0.041110
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415570 11.308236
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.415570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.415570 11.308234
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.912611020675541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3580 %
Double Excitation Contribution : 5.6420 %
||T1||/||T2|| : 4.0895
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 | | 0.953714 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052467 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053769 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082660 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115069 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194276
Printed all double excitations greater than 0.047506
*******************************************************************************
--------------------------
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= 0.645803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3625290940 9.8649184628
2 0.4950900171 13.4720846734
3 0.6440634218 17.5258572254
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.965651894327323
@@ 3 2 -111.833090971195134
@@ 3 3 -111.684117566507524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
||T1||/||T2|| : 10.4795
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 | | 0.845763 |
| 3 1 | 2 5 | 126 | | 0.445864 |
| 3 1 | 3 5 | 127 | | -0.267008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022455 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
||T1||/||T2|| : 8.8118
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 | | -0.492485 |
| 3 1 | 2 5 | 126 | | 0.820501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024652 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032282 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034442 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022753 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
||T1||/||T2|| : 7.2530
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 | | 0.830410 |
| 3 1 | 2 4 | 95 | | 0.427829 |
| 3 1 | 3 4 | 96 | | -0.282411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027480 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027316
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= 0.644063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362529 9.864919
2 0.495090 13.472074
3 0.644058 17.525716
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.684122740108307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
||T1||/||T2|| : 10.4795
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 | | 0.845765 |
| 3 1 | 2 5 | 126 | | 0.445861 |
| 3 1 | 3 5 | 127 | | -0.267007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022455 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9942
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7285 %
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
||T1||/||T2|| : 8.8118
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 | | -0.492478 |
| 3 1 | 2 5 | 126 | | 0.820504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024652 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032283 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034443 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022753 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.022552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1345 %
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
||T1||/||T2|| : 7.2530
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 | | 0.830410 |
| 3 1 | 2 4 | 95 | | 0.427829 |
| 3 1 | 3 4 | 96 | | -0.282411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027480 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198126
Printed all double excitations greater than 0.027316
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= 0.495090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362629 9.867640
2 0.495218 13.475555
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= 0.495218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362629 9.867640
2 0.495218 13.475556
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.832963419938665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1036 %
Double Excitation Contribution (+/-): 0.1258 % / 0.7705 %
||T1||/||T2|| : 10.5147
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 | | 0.845819 |
| 3 1 | 2 5 | 126 | | 0.445862 |
| 3 1 | 3 5 | 127 | | -0.266949 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022338 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024087 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035383 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7392 %
Double Excitation Contribution (+/-): 0.1930 % / 1.0678 %
||T1||/||T2|| : 8.8496
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 | | -0.492313 |
| 3 1 | 2 5 | 126 | | 0.820655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024493 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032050 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034274 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022645 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.198735
Printed all double excitations greater than 0.022457
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.362629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.362715 9.869971
Converged root to diff. -0.000086 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.965466202586086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1084 %
Double Excitation Contribution (+/-): 0.1252 % / 0.7663 %
||T1||/||T2|| : 10.5434
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 | | 0.845886 |
| 3 1 | 2 5 | 126 | | 0.445831 |
| 3 1 | 3 5 | 127 | | -0.266886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022245 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023944 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035244 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9943
Printed all single excitations greater than 0.199106
Printed all double excitations greater than 0.018885
*******************************************************************************
--------------------------
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= 0.754160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7140835655 19.4312022601
2 0.7483509958 20.3636664711
3 0.7508922212 20.4328167316
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.614097422732399
@@ 4 2 -111.579829992460219
@@ 4 3 -111.577288767070769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4950 %
Double Excitation Contribution : 8.5050 %
||T1||/||T2|| : 3.2799
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 | | 0.948495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105530 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081796 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061711 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081796 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066152 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061711 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076196 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087359 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191306
Printed all double excitations greater than 0.058327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5191 %
Double Excitation Contribution : 7.4809 %
||T1||/||T2|| : 3.5167
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 | | 0.597657 |
| 2 3 | 2 1 | 113 | | 0.249384 |
| 3 2 | 1 1 | 81 | | 0.597657 |
| 3 2 | 2 1 | 82 | | 0.249384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081461 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079567 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.192374
Printed all double excitations greater than 0.054702
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0548 %
Double Excitation Contribution : 4.9452 %
||T1||/||T2|| : 4.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.603210 |
| 2 3 | 2 1 | 113 | | -0.265805 |
| 3 2 | 1 1 | 81 | | 0.603210 |
| 3 2 | 2 1 | 82 | | 0.265805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009941 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009572 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.010239 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009522 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.009941 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.009522 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009572 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.042942 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.030112 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.016728 |
| 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.009057 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042942 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.010239 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.030112 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.016728 |
| 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.009057 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011541 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.012984 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.019081 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016231 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.014002 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011541 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.019081 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016231 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.014002 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.019081 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016231 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.014002 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011541 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.012984 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.019081 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016231 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.014002 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011541 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.013679 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023985 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018640 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010243 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011464 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016140 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042429 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.015310 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.013679 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013460 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.027713 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.018787 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.009422 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009683 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032146 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030492 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.012532 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.012874 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.011574 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015180 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010395 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011999 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009686 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013679 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013460 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.027713 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.018787 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.009422 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009683 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.032146 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030492 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.012532 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.012874 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009686 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.023985 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.018640 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010243 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011464 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016140 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.032146 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034625 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.012759 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.016509 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010395 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011999 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.013679 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.032146 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034625 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012759 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.016509 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.042429 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.015310 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.011574 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.008895
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= 0.750892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714088 19.431329
2 0.748353 20.363718
3 0.750892 20.432811
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.577288990353210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4957 %
Double Excitation Contribution : 8.5043 %
||T1||/||T2|| : 3.2801
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 | | 0.948508 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105522 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081787 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061706 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081787 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066147 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061706 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076197 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087361 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191307
Printed all double excitations greater than 0.058324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5187 %
Double Excitation Contribution : 7.4813 %
||T1||/||T2|| : 3.5166
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 | | 0.597660 |
| 2 3 | 2 1 | 113 | | 0.249388 |
| 3 2 | 1 1 | 81 | | 0.597660 |
| 3 2 | 2 1 | 82 | | 0.249388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081468 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079572 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.192373
Printed all double excitations greater than 0.054704
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.4328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0548 %
Double Excitation Contribution : 4.9452 %
||T1||/||T2|| : 4.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 112 | | -0.603210 |
| 2 3 | 2 1 | 113 | | -0.265805 |
| 3 2 | 1 1 | 81 | | 0.603210 |
| 3 2 | 2 1 | 82 | | 0.265805 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009941 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009572 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.010239 |
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009522 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.009941 |
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.009522 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009572 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.042942 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.030112 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.016728 |
| 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.009057 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042942 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.010239 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.030112 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.016728 |
| 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.009057 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011541 |
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.012984 |
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.019081 |
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016231 |
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.014002 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011541 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.019081 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016231 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.014002 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.019081 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016231 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.014002 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011541 |
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.012984 |
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.019081 |
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016231 |
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.014002 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011541 |
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.013679 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023985 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018640 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010243 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011464 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016140 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042429 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.015310 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.013679 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013460 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.027713 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.018787 |
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.009422 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009683 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032146 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030492 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.012532 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.012874 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.011574 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015180 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010395 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011999 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009686 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013679 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013460 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.027713 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.018787 |
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.009422 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009683 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.032146 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030492 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.012532 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.012874 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009686 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.023985 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.018640 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010243 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011464 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016140 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.032146 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034625 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.012759 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.016509 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010395 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011999 |
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.013679 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.032146 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034625 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012759 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.016509 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.042429 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.015310 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.011574 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.008895
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= 0.748353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714092 19.431431
2 0.748359 20.363898
Converged root to diff. -0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.579821491442445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4968 %
Double Excitation Contribution : 8.5032 %
||T1||/||T2|| : 3.2803
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 | | 0.948524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105507 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081775 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061698 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081775 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066140 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061698 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076199 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087364 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.191308
Printed all double excitations greater than 0.058321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.3639 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5211 %
Double Excitation Contribution : 7.4789 %
||T1||/||T2|| : 3.5172
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 | | 0.597678 |
| 2 3 | 2 1 | 113 | | 0.249392 |
| 3 2 | 1 1 | 81 | | 0.597678 |
| 3 2 | 2 1 | 82 | | 0.249392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081452 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079565 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.192376
Printed all double excitations greater than 0.054695
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.714092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.714148 19.432968
Converged root to diff. -0.000056 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.614032547324001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.4330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5371 %
Double Excitation Contribution : 8.4629 %
||T1||/||T2|| : 3.2888
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 | | 0.948814 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104952 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081415 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061461 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081415 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.065944 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061461 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076097 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087320 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191350
Printed all double excitations greater than 0.058182
*******************************************************************************
--------------------------
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= 0.748809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6941165543 18.8878722450
2 0.7383007179 20.0901844971
3 0.7432683998 20.2253619986
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.634064434000365
@@ 4 2 -111.589880270384000
@@ 4 3 -111.584912588458351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9119 %
Double Excitation Contribution (+/-): 0.1752 % / 0.9129 %
||T1||/||T2|| : 9.5343
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 | | -0.228312 |
| 3 2 | 1 1 | 81 | | -0.228312 |
| 4 1 | 1 5 | 65 | | 0.906161 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028380 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038951 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028159 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4526 %
Double Excitation Contribution (+/-): 0.2874 % / 1.2600 %
||T1||/||T2|| : 7.9764
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 | | 0.538240 |
| 2 3 | 2 1 | 113 | | 0.279301 |
| 3 2 | 1 1 | 81 | | 0.538240 |
| 3 2 | 2 1 | 82 | | 0.279301 |
| 4 1 | 1 5 | 65 | | 0.395007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022162 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015016 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009024 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022162 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015016 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009024 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005532 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005733 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005195 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015580 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005286 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014600 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013577 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015580 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014600 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013577 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005195 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005286 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005532 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005733 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014540 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018750 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008476 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013137 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007509 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008777 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007772 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009409 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010381 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006544 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008101 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005583 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007045 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011804 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018469 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006271 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006479 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006591 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005005 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005555 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008814 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012366 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005535 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008380 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011234 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009750 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012333 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005587 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005072 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005835 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007400 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006210 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006591 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005005 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005555 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008814 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012366 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005535 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008380 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011234 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012333 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005072 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009750 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005587 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009409 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010381 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006544 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008101 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005583 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007045 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013913 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015798 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005956 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006210 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008777 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007772 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013913 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015798 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005956 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011804 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018469 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006271 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006479 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005835 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1349 %
Double Excitation Contribution (+/-): 0.3611 % / 2.5040 %
||T1||/||T2|| : 5.8226
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 | | 0.600647 |
| 2 3 | 2 1 | 113 | | 0.284547 |
| 3 2 | 1 1 | 81 | | -0.600647 |
| 3 2 | 2 1 | 82 | | -0.284547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.056158 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.051884 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034416 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.051884 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.034437 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.034416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033853
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= 0.743268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694114 18.887814
2 0.738294 20.090006
3 0.743276 20.225559
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -111.584905362806040
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9119 %
Double Excitation Contribution (+/-): 0.1753 % / 0.9128 %
||T1||/||T2|| : 9.5343
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 | | -0.228340 |
| 3 2 | 1 1 | 81 | | -0.228340 |
| 4 1 | 1 5 | 65 | | 0.906141 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028379 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038950 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028158 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4526 %
Double Excitation Contribution (+/-): 0.2874 % / 1.2601 %
||T1||/||T2|| : 7.9764
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 | | 0.538228 |
| 2 3 | 2 1 | 113 | | 0.279295 |
| 3 2 | 1 1 | 81 | | 0.538228 |
| 3 2 | 2 1 | 82 | | 0.279295 |
| 4 1 | 1 5 | 65 | | 0.395054 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022162 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015017 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009024 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022162 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015017 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009024 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005533 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005733 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005195 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015581 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005286 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014601 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013577 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015581 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014601 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013577 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005195 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005286 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005533 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005733 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014541 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018752 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008477 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013138 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007510 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008778 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007773 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009409 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010381 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006544 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008101 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005583 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007045 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011804 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018469 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006270 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006479 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006591 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005005 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005554 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008814 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012365 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005534 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008379 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011234 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009750 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012333 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005587 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005072 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005835 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007400 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006210 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006591 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005005 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005554 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008814 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012365 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005534 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008379 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011234 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012333 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005072 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009750 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005587 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009409 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010381 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006544 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008101 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005583 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007045 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013912 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015798 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005956 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006210 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008778 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007773 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013912 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015798 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005956 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011804 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018469 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006270 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006479 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005835 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.004976
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1361 %
Double Excitation Contribution (+/-): 0.3609 % / 2.5030 %
||T1||/||T2|| : 5.8238
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 | | 0.600661 |
| 2 3 | 2 1 | 113 | | 0.284536 |
| 3 2 | 1 1 | 81 | | -0.600661 |
| 3 2 | 2 1 | 82 | | -0.284536 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.056144 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.051874 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034411 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.051874 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.034428 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.034411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9464
Printed all single excitations greater than 0.197115
Printed all double excitations greater than 0.033846
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= 0.738294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694113 18.887774
2 0.738306 20.090315
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -111.589875462852120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9119 %
Double Excitation Contribution (+/-): 0.1752 % / 0.9128 %
||T1||/||T2|| : 9.5344
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 | | -0.228333 |
| 3 2 | 1 1 | 81 | | -0.228333 |
| 4 1 | 1 5 | 65 | | 0.906147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028380 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038951 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028159 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198909
Printed all double excitations greater than 0.020862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.0903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4536 %
Double Excitation Contribution (+/-): 0.2871 % / 1.2593 %
||T1||/||T2|| : 7.9790
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 | | 0.538241 |
| 2 3 | 2 1 | 113 | | 0.279293 |
| 3 2 | 1 1 | 81 | | 0.538241 |
| 3 2 | 2 1 | 82 | | 0.279293 |
| 4 1 | 1 5 | 65 | | 0.395045 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022153 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015011 |
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009022 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022153 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015011 |
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009022 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005530 |
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005731 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005194 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015576 |
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005285 |
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014599 |
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013576 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015576 |
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014599 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013576 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005194 |
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005285 |
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005530 |
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005731 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014536 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018746 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008475 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013137 |
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007510 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008775 |
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007771 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009401 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010373 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006539 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008095 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005581 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007043 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011794 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018458 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006267 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006476 |
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006589 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005002 |
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005553 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008810 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012361 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005532 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008377 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011224 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009744 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012327 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005584 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005070 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005831 |
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007397 |
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006208 |
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006589 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005002 |
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005553 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008810 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012361 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005532 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008377 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011224 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012327 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005070 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009744 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005584 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009401 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010373 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006539 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008095 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005581 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007043 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013902 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015791 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005954 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 |
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006208 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008775 |
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007771 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013902 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015791 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005954 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011794 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018458 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006267 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006476 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005831 |
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.198448
Printed all double excitations greater than 0.004974
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.694113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.694142 18.888573
Converged root to diff. -0.000029 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.634038696799564
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9145 %
Double Excitation Contribution (+/-): 0.1747 % / 0.9108 %
||T1||/||T2|| : 9.5457
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 | | -0.228367 |
| 3 2 | 1 1 | 81 | | -0.228367 |
| 4 1 | 1 5 | 65 | | 0.906146 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028329 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038903 |
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028147 |
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022674 |
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.198911
Printed all double excitations greater than 0.020838
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.8866556500
Total MP2 energy: -112.3056916254
Total CC2 energy: -112.3074470449
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4406206 | 11.98990 | 96705.041 | 96.71 |
| ^1A1 | 2 | 0.4872050 | 13.25752 | 106929.134 | 97.52 |
| ^1A1 | 3 | 0.6268124 | 17.05643 | 137569.430 | 96.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4106049 | 11.17313 | 90117.353 | 99.36 |
| ^3A1 | 2 | 0.4506071 | 12.26164 | 98896.835 | 99.22 |
| ^3A1 | 3 | 0.6105395 | 16.61362 | 133997.930 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4207090 | 11.44807 | 92334.944 | 96.54 |
| ^1B1 | 2 | 0.5508982 | 14.99070 | 120908.172 | 97.43 |
| ^1B1 | 3 | 0.6632318 | 18.04746 | 145562.554 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3647969 | 9.92663 | 80063.664 | 99.45 |
| ^3B1 | 2 | 0.4988890 | 13.57546 | 109493.485 | 99.23 |
| ^3B1 | 3 | 0.6413605 | 17.45231 | 140762.357 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4207090 | 11.44807 | 92334.944 | 96.54 |
| ^1B2 | 2 | 0.5508982 | 14.99070 | 120908.172 | 97.43 |
| ^1B2 | 3 | 0.6632318 | 18.04746 | 145562.554 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3647969 | 9.92663 | 80063.664 | 99.45 |
| ^3B2 | 2 | 0.4988890 | 13.57546 | 109493.485 | 99.23 |
| ^3B2 | 3 | 0.6413605 | 17.45231 | 140762.357 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7251141 | 19.73136 | 159144.149 | 96.78 |
| ^1A2 | 2 | 0.7559395 | 20.57016 | 165909.534 | 96.88 |
| ^1A2 | 3 | 0.7586277 | 20.64331 | 166499.535 | 96.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6988075 | 19.01552 | 153370.511 | 99.36 |
| ^3A2 | 2 | 0.7450176 | 20.27296 | 163512.451 | 99.04 |
| ^3A2 | 3 | 0.7558135 | 20.56673 | 165881.883 | 98.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8668264516
2 ^1A1 -111.8202420589
3 ^1A1 -111.6806345974
1 ^3A1 -111.8968421689
2 ^3A1 -111.8568399054
3 ^3A1 -111.6969075447
1 ^1B1 -111.8867380827
2 ^1B1 -111.7565488713
3 ^1B1 -111.6442152405
1 ^3B1 -111.9426501471
2 ^3B1 -111.8085580150
3 ^3B1 -111.6660865478
1 ^1B2 -111.8867380827
2 ^1B2 -111.7565488713
3 ^1B2 -111.6442152405
1 ^3B2 -111.9426501471
2 ^3B2 -111.8085580150
3 ^3B2 -111.6660865478
1 ^1A2 -111.5823329432
2 ^1A2 -111.5515075812
3 ^1A2 -111.5488193380
1 ^3A2 -111.6086395740
2 ^3A2 -111.5624294934
3 ^3A2 -111.5516335680
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.3074470449
Total CCSD energy: -112.3170004548
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4396828 | 11.96438 | 96499.222 | 95.65 |
| ^1A1 | 2 | 0.4840797 | 13.17248 | 106243.204 | 96.27 |
| ^1A1 | 3 | 0.6256515 | 17.02484 | 137314.625 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4100515 | 11.15807 | 89995.912 | 99.18 |
| ^3A1 | 2 | 0.4496823 | 12.23648 | 98693.856 | 99.01 |
| ^3A1 | 3 | 0.6099605 | 16.59787 | 133870.857 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4177807 | 11.36839 | 91692.272 | 95.23 |
| ^1B1 | 2 | 0.5495055 | 14.95281 | 120602.516 | 96.48 |
| ^1B1 | 3 | 0.6700504 | 18.23300 | 147059.063 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3635085 | 9.89157 | 79780.897 | 99.24 |
| ^3B1 | 2 | 0.4967477 | 13.51719 | 109023.507 | 98.96 |
| ^3B1 | 3 | 0.6458030 | 17.57319 | 141737.384 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4177807 | 11.36839 | 91692.272 | 95.23 |
| ^1B2 | 2 | 0.5495055 | 14.95281 | 120602.516 | 96.48 |
| ^1B2 | 3 | 0.6700504 | 18.23300 | 147059.063 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3635085 | 9.89157 | 79780.897 | 99.24 |
| ^3B2 | 2 | 0.4967477 | 13.51719 | 109023.507 | 98.96 |
| ^3B2 | 3 | 0.6458030 | 17.57319 | 141737.384 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7183692 | 19.54782 | 157663.807 | 94.06 |
| ^1A2 | 2 | 0.7529318 | 20.48832 | 165249.417 | 94.46 |
| ^1A2 | 3 | 0.7541598 | 20.52173 | 165518.934 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6954518 | 18.92420 | 152634.017 | 99.09 |
| ^3A2 | 2 | 0.7408222 | 20.15880 | 162591.677 | 98.79 |
| ^3A2 | 3 | 0.7488091 | 20.37613 | 164344.601 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8773176445
2 ^1A1 -111.8329207934
3 ^1A1 -111.6913489809
1 ^3A1 -111.9069489058
2 ^3A1 -111.8673181575
3 ^3A1 -111.7070399449
1 ^1B1 -111.8992197211
2 ^1B1 -111.7674949548
3 ^1B1 -111.6469500553
1 ^3B1 -111.9534919372
2 ^3B1 -111.8202528011
3 ^3B1 -111.6711974081
1 ^1B2 -111.8992197211
2 ^1B2 -111.7674949548
3 ^1B2 -111.6469500553
1 ^3B2 -111.9534919372
2 ^3B2 -111.8202528011
3 ^3B2 -111.6711974081
1 ^1A2 -111.5986312851
2 ^1A2 -111.5640687038
3 ^1A2 -111.5628406938
1 ^3A2 -111.6215486981
2 ^3A2 -111.5761782586
3 ^3A2 -111.5681913492
Total SCF energy: -111.8866556500
Total RSTAR energy: -112.3170004548
Total CC3 energy: -112.3281809883
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4369381 | 11.88969 | 95896.825 | 94.69 |
| ^1A1 | 2 | 0.4817078 | 13.10793 | 105722.631 | 95.70 |
| ^1A1 | 3 | 0.6228013 | 16.94729 | 136689.086 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4084177 | 11.11361 | 89637.313 | 99.00 |
| ^3A1 | 2 | 0.4482270 | 12.19688 | 98374.459 | 98.81 |
| ^3A1 | 3 | 0.6074830 | 16.53045 | 133327.112 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4155700 | 11.30823 | 91207.065 | 94.36 |
| ^1B1 | 2 | 0.5476550 | 14.90245 | 120196.377 | 95.77 |
| ^1B1 | 3 | 0.6677584 | 18.17063 | 146556.018 | 93.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3627148 | 9.86997 | 79606.693 | 99.11 |
| ^3B1 | 2 | 0.4952176 | 13.47556 | 108687.692 | 98.74 |
| ^3B1 | 3 | 0.6440582 | 17.52572 | 141354.445 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4155700 | 11.30823 | 91207.065 | 94.36 |
| ^1B2 | 2 | 0.5476550 | 14.90245 | 120196.377 | 95.77 |
| ^1B2 | 3 | 0.6677584 | 18.17063 | 146556.018 | 93.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3627148 | 9.86997 | 79606.693 | 99.11 |
| ^3B2 | 2 | 0.4952176 | 13.47556 | 108687.692 | 98.74 |
| ^3B2 | 3 | 0.6440582 | 17.52572 | 141354.445 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7141484 | 19.43297 | 156737.464 | 91.54 |
| ^1A2 | 2 | 0.7483595 | 20.36390 | 164245.923 | 92.52 |
| ^1A2 | 3 | 0.7508920 | 20.43281 | 164801.743 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6941423 | 18.88857 | 152346.622 | 98.91 |
| ^3A2 | 2 | 0.7383055 | 20.09032 | 162039.332 | 98.45 |
| ^3A2 | 3 | 0.7432756 | 20.22556 | 163130.142 | 97.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.8912428989
2 ^1A1 -111.8464732337
3 ^1A1 -111.7053796813
1 ^3A1 -111.9197633374
2 ^3A1 -111.8799539688
3 ^3A1 -111.7206979620
1 ^1B1 -111.9126110207
2 ^1B1 -111.7805259924
3 ^1B1 -111.6604226321
1 ^3B1 -111.9654662026
2 ^3B1 -111.8329634199
3 ^3B1 -111.6841227401
1 ^1B2 -111.9126110207
2 ^1B2 -111.7805259924
3 ^1B2 -111.6604226321
1 ^3B2 -111.9654662026
2 ^3B2 -111.8329634199
3 ^3B2 -111.6841227401
1 ^1A2 -111.6140325473
2 ^1A2 -111.5798214914
3 ^1A2 -111.5772889904
1 ^3A2 -111.6340386968
2 ^3A2 -111.5898754629
3 ^3A2 -111.5849053628
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57665.538 14602.522
Date and time (Linux) : Wed Jan 22 18:00:22 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 1 minute 13 seconds
Total wall time used in DALTON: 4 hours 3 minutes 25 seconds
Date and time (Linux) : Wed Jan 22 18:00:22 2020
Host name : nazare013.cluster
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