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BSE-PES/Data/diatomics/CO/QZ/co_co-12.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 13:54:37 2020
Host name : nazare040.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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 1.200
*******************************************************************
*********** 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 0.51437913 Isotope 1
6 : 0.00000000 0.00000000 -0.68562087 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 -0.6856208708
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
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 : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 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 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.764705 0.000000 1.000000 0.000000
IC 2.764705 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 182796.72 MHz ( 6.097442 cm-1)
@ Nuclear repulsion energy : 40.000000000000 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 0.00130781 0.00332412 0.01108807
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.28 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
-0.040899
Huckel EWMO eigenvalues for symmetry : 2
-0.848368 -0.174732
Huckel EWMO eigenvalues for symmetry : 3
-0.848368 -0.174732
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 13:54:38 2020
Host name : nazare040.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -109.563150956 6.88D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.945005
@ MULPOP C -1.09; O 1.09;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -110.588374803 2.08D+00 -1.03D+00 5 1 1 0
Virial theorem: -V/T = 1.893670
@ MULPOP C 0.48; O -0.48;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -110.691887517 2.90D-01 -1.04D-01 5 1 1 0
Virial theorem: -V/T = 1.918808
@ MULPOP C 0.22; O -0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -110.697566705 8.87D-02 -5.68D-03 5 1 1 0
Virial theorem: -V/T = 1.917418
@ MULPOP C 0.26; O -0.26;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -110.698118309 2.23D-02 -5.52D-04 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 6 -110.698158077 3.54D-03 -3.98D-05 5 1 1 0
Virial theorem: -V/T = 1.917774
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 7 -110.698159201 4.90D-04 -1.12D-06 5 1 1 0
Virial theorem: -V/T = 1.917786
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 8 -110.698159225 6.96D-05 -2.39D-08 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 9 -110.698159225 1.01D-05 -5.10D-10 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 10 -110.698159225 1.22D-06 -1.16D-11 5 1 1 0
Virial theorem: -V/T = 1.917784
@ MULPOP C 0.23; O -0.23;
-----------------------------------------------------------------------------
@ 11 -110.698159225 2.84D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -110.698159225309 2.84D-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 -20.66302308 -11.30516592 -1.67768233 -0.78708297 -0.47137032
0.18678322 0.23486299 0.39582241 0.57292447 0.71963459
0.79069125 0.81254725 1.12971916 1.36176599 1.65881295
1.74981989 1.79304531 1.95941145 2.15331601 2.21545508
2.41175465 2.95869562 3.35869621 3.69279601 4.02333054
2 B1 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642
1.02899263 1.62486655 1.88531457 2.13167057 2.30617838
2.44569024 3.26462237 3.67726580 4.13798850 4.51864535
5.21349859 5.69378495 5.83265651 6.28382241 6.32924609
7.96409372
3 B2 -1.00231057 0.19342958 0.40379174 0.61867821 0.92151642
1.02899263 1.62486655 1.88531457 2.13167057 2.30617838
2.44569024 3.26462237 3.67726580 4.13798850 4.51864535
5.21349859 5.69378495 5.83265651 6.28382241 6.32924609
7.96409372
4 A2 0.57292447 1.36176599 1.79304531 2.21545508 3.69279601
4.02333054 4.81109285 5.09872736 5.81844434 7.44634016
8.31646880 9.53146799 11.05531115 12.11838661 14.59568395
22.93940895
E(LUMO) : 0.18678322 au (symmetry 1)
- E(HOMO) : -0.47137032 au (symmetry 1)
------------------------------------------
gap : 0.65815354 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.546 0.929
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -110.698159225309
@ Nuclear repulsion: 40.000000000000
@ Electronic energy: -150.698159225309
@ Final gradient norm: 0.000000284155
Date and time (Linux) : Wed Jan 22 13:54:39 2020
Host name : nazare040.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0080 1.0058 -0.0288 0.0009 0.0061 0.0034 0.0266
2 C :s 0.0172 0.0661 0.8955 -0.5455 -0.5391 -0.1028 0.3630
3 C :s 0.0100 0.0186 -0.1187 0.0064 -0.0169 0.7749 -1.1433
4 C :s -0.0239 -0.0777 -0.4517 0.3161 -0.1878 6.0803 10.4851
5 C :s -0.0068 -0.0273 -0.2565 0.2322 -0.3644 5.9573 -4.5875
6 C :pz 0.0142 0.1286 0.8590 -0.8236 0.8020 0.1479 -0.2490
7 C :pz -0.0081 -0.1120 -0.2388 0.1986 -0.2187 1.8046 -3.8071
8 C :pz -0.0090 -0.0640 -0.3331 0.3400 -0.0264 0.8904 13.1289
9 C :pz -0.0037 -0.0328 -0.2124 0.2150 -0.0859 1.5271 2.4609
10 C :dxx -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356
11 C :dyy -0.0013 -0.0081 -0.0099 0.0143 -0.0109 0.0226 -0.0356
12 C :dzz 0.0002 -0.0016 0.0182 -0.0136 0.0034 0.0550 -0.0564
13 C :dxx 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701
14 C :dyy 0.0057 0.0308 0.0386 -0.0702 0.0521 -0.5072 0.5701
15 C :dzz 0.0010 -0.0058 -0.0451 0.0242 -0.0187 0.0527 0.3938
16 C :dxx 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984
17 C :dyy 0.0008 0.0031 0.0049 0.0045 0.0376 -0.7749 2.4984
18 C :dzz 0.0005 0.0020 0.0083 0.0041 0.0551 -0.3920 3.7197
19 C :fxxz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165
20 C :fyyz 0.0007 0.0060 0.0084 -0.0093 0.0060 -0.0432 0.0165
21 C :fzzz 0.0008 0.0052 0.0077 -0.0085 0.0051 -0.0267 0.0335
22 C :fxxz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888
23 C :fyyz 0.0003 0.0019 -0.0006 -0.0113 -0.0136 0.1390 -1.0888
24 C :fzzz -0.0000 -0.0015 -0.0063 -0.0023 -0.0186 0.1954 -0.9476
25 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280
26 C :g500 -0.0008 -0.0047 -0.0061 0.0097 -0.0072 0.0403 -0.0559
27 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317
28 C :g500 -0.0004 -0.0024 -0.0031 0.0049 -0.0036 0.0202 -0.0280
29 C :g500 -0.0004 -0.0021 0.0026 0.0004 -0.0013 0.0180 -0.0317
30 C :g500 -0.0000 -0.0002 0.0046 -0.0031 0.0021 -0.0013 0.0125
31 O :s 1.0021 -0.0152 -0.0127 -0.0031 0.0007 -0.0402 -0.0079
32 O :s 0.0207 0.0399 0.9813 0.1953 0.2841 -0.3063 -0.1448
33 O :s 0.0001 0.0003 -0.0242 0.0247 -0.0027 -0.0025 0.1691
34 O :s -0.0028 0.0247 -0.0884 0.1952 0.1515 -3.9266 3.6711
35 O :s -0.0032 0.0008 -0.2170 0.0273 -0.1122 -6.1582 -23.4882
36 O :pz -0.0275 -0.0430 -0.4621 1.0718 -0.0845 -0.2067 -0.0342
37 O :pz 0.0100 -0.0257 -0.0161 0.0563 -0.0244 -0.2469 0.2967
38 O :pz 0.0200 0.1177 0.2682 -0.5056 0.0554 3.8494 -3.9819
39 O :pz 0.0066 0.0110 0.1121 -0.0977 0.0834 0.4002 3.4710
40 O :dxx -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005
41 O :dyy -0.0017 -0.0006 0.0007 0.0033 -0.0012 0.0131 0.0005
42 O :dzz 0.0017 0.0017 0.0029 -0.0025 0.0037 0.0185 0.0064
43 O :dxx -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064
44 O :dyy -0.0009 -0.0052 -0.0088 0.0160 -0.0083 0.0251 -0.0064
45 O :dzz -0.0066 0.0135 0.0312 -0.0258 0.0237 -0.1940 0.2237
46 O :dxx -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611
47 O :dyy -0.0007 -0.0062 -0.0026 0.0376 -0.0042 0.0832 0.5611
48 O :dzz -0.0016 -0.0137 -0.0083 0.0632 0.0010 -0.1768 1.1519
49 O :fxxz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073
50 O :fyyz 0.0001 0.0010 -0.0009 -0.0010 0.0019 -0.0119 0.0073
52 O :fxxz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762
53 O :fyyz -0.0005 -0.0111 -0.0157 0.0330 -0.0029 -0.2579 0.2762
54 O :fzzz -0.0004 -0.0111 -0.0184 0.0350 -0.0076 -0.2137 0.1833
57 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039
59 O :g500 0.0002 -0.0015 -0.0018 0.0039 -0.0016 0.0143 0.0039
Orbital 8 9 10 11 12 13 14
1 C :s 0.0017 -0.0000 0.0285 0.0353 0.0291 -0.0147 0.0000
2 C :s 0.1367 -0.0000 0.2903 -0.2017 -0.2258 0.1061 0.0000
3 C :s 2.2116 0.0000 0.8300 -3.6383 -0.6671 -4.6183 -0.0000
4 C :s 24.5248 -0.0000 10.7165 11.3603 6.3422 -47.0133 -0.0000
5 C :s -2.3589 0.0000 7.0202 -4.5334 -4.9253 0.0688 -0.0000
6 C :pz 0.1437 -0.0000 -0.1786 0.4757 0.3015 0.8087 0.0000
7 C :pz -2.2026 0.0000 6.2088 -10.5600 -2.0038 2.5503 -0.0000
8 C :pz 17.4432 -0.0000 -1.2375 24.9231 14.0469 -39.0955 0.0000
9 C :pz -0.6739 0.0000 2.4304 2.0511 0.7999 -0.7052 -0.0000
10 C :dxx -0.0015 -0.1941 0.0287 -0.0660 -0.0637 -0.0383 0.0812
11 C :dyy -0.0015 0.1941 0.0287 -0.0660 -0.0637 -0.0383 -0.0812
12 C :dzz 0.1056 -0.0000 0.0496 -0.1345 -0.1176 -0.1566 0.0000
13 C :dxx 0.0423 0.9638 -1.2456 1.4521 0.5984 0.4516 0.0121
14 C :dyy 0.0423 -0.9638 -1.2456 1.4521 0.5984 0.4516 -0.0121
15 C :dzz -0.6223 0.0000 1.7561 -0.2532 2.0054 0.2880 -0.0000
16 C :dxx 2.1421 -0.6762 -2.4979 5.3287 1.1347 -2.3267 0.5996
17 C :dyy 2.1421 0.6762 -2.4979 5.3287 1.1347 -2.3267 -0.5996
18 C :dzz 3.0572 -0.0000 0.0724 5.9731 4.4964 -5.4341 -0.0000
19 C :fxxz -0.0443 -0.0019 -0.1087 0.0910 0.0010 0.1369 0.0802
20 C :fyyz -0.0443 0.0019 -0.1087 0.0910 0.0010 0.1369 -0.0802
21 C :fzzz -0.0717 0.0000 0.0101 0.0561 0.0867 0.1517 -0.0000
22 C :fxxz -1.1600 -0.0649 0.7812 -2.4935 -0.7980 2.3237 0.3275
23 C :fyyz -1.1600 0.0649 0.7812 -2.4935 -0.7980 2.3237 -0.3275
24 C :fzzz -1.2137 0.0000 1.2479 -2.4691 -0.3729 2.2437 -0.0000
25 C :g500 0.0017 -0.0926 0.0432 -0.0681 -0.0294 -0.0268 0.0266
26 C :g500 0.0034 -0.0000 0.0864 -0.1363 -0.0587 -0.0536 -0.0000
27 C :g500 0.0853 -0.1002 -0.0728 -0.0143 -0.1268 -0.1334 0.0880
28 C :g500 0.0017 0.0926 0.0432 -0.0681 -0.0294 -0.0268 -0.0266
29 C :g500 0.0853 0.1002 -0.0728 -0.0143 -0.1268 -0.1334 -0.0880
30 C :g500 0.0699 -0.0000 -0.0819 0.0628 -0.0577 -0.0879 0.0000
31 O :s 0.0212 0.0000 -0.0522 -0.0620 0.0925 -0.0373 -0.0000
32 O :s 0.1055 0.0000 0.0979 -0.0027 0.2420 -0.0544 -0.0000
33 O :s 0.0266 0.0000 -1.4105 2.0675 -2.1151 0.7700 0.0000
34 O :s -3.2087 -0.0000 -13.1272 16.4930 -5.1162 13.8218 0.0000
35 O :s -26.9679 0.0000 -0.8815 -51.9436 -4.0195 44.6492 -0.0000
36 O :pz -0.2332 -0.0000 0.0859 0.1097 -0.1428 -0.4596 0.0000
37 O :pz -0.4409 0.0000 0.0448 0.2983 0.7531 0.8304 -0.0000
38 O :pz 4.1340 -0.0000 6.2256 -9.7303 -4.8936 -10.3414 -0.0000
39 O :pz 8.2939 -0.0000 -3.7157 8.0439 -1.4089 -8.5048 0.0000
40 O :dxx -0.0099 -0.0004 0.0170 0.0236 -0.0433 0.0163 -0.0426
41 O :dyy -0.0099 0.0004 0.0170 0.0236 -0.0433 0.0163 0.0426
42 O :dzz -0.0032 0.0000 0.0391 0.0234 -0.0190 0.0109 -0.0000
43 O :dxx -0.0181 -0.0176 0.0151 0.0443 -0.1273 0.0323 0.0396
44 O :dyy -0.0181 0.0176 0.0151 0.0443 -0.1273 0.0323 -0.0396
45 O :dzz -0.0517 0.0000 -0.6082 0.8457 -0.0481 0.4019 0.0000
46 O :dxx -0.0543 0.0760 -0.8258 2.6758 -1.7452 1.0047 -1.1465
47 O :dyy -0.0543 -0.0760 -0.8258 2.6758 -1.7452 1.0047 1.1465
48 O :dzz -0.8480 0.0000 -0.3790 3.7094 -0.4117 2.2365 0.0000
49 O :fxxz -0.0109 0.0031 -0.0196 0.0165 0.0191 0.0325 0.0069
50 O :fyyz -0.0109 -0.0031 -0.0196 0.0165 0.0191 0.0325 -0.0069
51 O :fzzz 0.0045 0.0000 0.0064 -0.0266 -0.0047 -0.0146 -0.0000
52 O :fxxz -0.1441 -0.0217 -0.4662 0.6331 0.3628 0.4242 0.2222
53 O :fyyz -0.1441 0.0217 -0.4662 0.6331 0.3628 0.4242 -0.2222
54 O :fzzz -0.1186 0.0000 -0.4212 0.4241 0.2110 0.3939 0.0000
55 O :g500 -0.0035 0.0017 0.0029 0.0075 -0.0178 0.0098 -0.0123
56 O :g500 -0.0071 -0.0000 0.0058 0.0150 -0.0356 0.0196 0.0000
57 O :g500 0.0006 0.0011 0.0276 0.0112 -0.0222 -0.0076 -0.0363
58 O :g500 -0.0035 -0.0017 0.0029 0.0075 -0.0178 0.0098 0.0123
59 O :g500 0.0006 -0.0011 0.0276 0.0112 -0.0222 -0.0076 0.0363
60 O :g500 -0.0053 0.0000 0.0227 0.0100 0.0078 0.0027 -0.0000
Orbital 15
1 C :s -0.1043
2 C :s -0.5129
3 C :s 4.6109
4 C :s -19.4616
5 C :s -3.1767
6 C :pz -0.0337
7 C :pz -8.3432
8 C :pz -1.7955
9 C :pz -1.5855
10 C :dxx -0.0776
11 C :dyy -0.0776
12 C :dzz 0.4527
13 C :dxx 1.7382
14 C :dyy 1.7382
15 C :dzz -6.3058
16 C :dxx 2.1806
17 C :dyy 2.1806
18 C :dzz -1.2947
19 C :fxxz 0.0668
20 C :fyyz 0.0668
21 C :fzzz -0.1796
22 C :fxxz -1.3960
23 C :fyyz -1.3960
24 C :fzzz -2.3575
25 C :g500 -0.0550
26 C :g500 -0.1100
27 C :g500 0.3779
28 C :g500 -0.0550
29 C :g500 0.3779
30 C :g500 0.3760
31 O :s 0.0171
32 O :s 0.3052
33 O :s 3.5611
34 O :s 21.9131
35 O :s -4.0400
37 O :pz -0.6938
38 O :pz -2.2358
39 O :pz 4.5522
40 O :dxx 0.0117
41 O :dyy 0.0117
42 O :dzz -0.0335
43 O :dxx 0.0970
44 O :dyy 0.0970
45 O :dzz 0.6350
46 O :dxx 3.0312
47 O :dyy 3.0312
48 O :dzz -0.9250
51 O :fzzz 0.0156
52 O :fxxz 0.3407
53 O :fyyz 0.3407
54 O :fzzz 0.5669
56 O :g500 0.0125
60 O :g500 -0.0306
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863
2 C :px -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288
3 C :px -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960
4 C :px -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498
5 C :dxz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238
6 C :dxz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331
7 C :dxz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370
8 C :fxxx 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
9 C :fxyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
10 C :fxzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055
11 C :fxxx -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
12 C :fxyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
13 C :fxzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520
14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645
17 O :px 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092
18 O :px -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272
19 O :px -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891
20 O :px -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278
21 O :dxz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883
22 O :dxz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000
23 O :dxz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341
24 O :fxxx -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
25 O :fxyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
26 O :fxzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494
27 O :fxxx 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
28 O :fxyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
29 O :fxzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615
30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883
Orbital 8 9 10 11
1 C :px 0.0000 -0.4900 -0.6949 0.8191
2 C :px 0.0000 0.8607 1.5691 -5.6949
3 C :px -0.0000 0.9868 -14.5011 1.6507
4 C :px -0.0000 0.7565 0.3665 -0.5066
5 C :dxz -0.0000 0.3342 -0.8061 -1.0111
6 C :dxz 0.0000 -0.2617 3.5874 0.6568
7 C :dxz -0.0000 2.3351 -1.7538 -1.3464
8 C :fxxx 0.0207 0.0057 0.1369 0.1137
9 C :fxyy -0.0622 0.0057 0.1369 0.1137
10 C :fxzz 0.0000 0.1899 0.1287 -0.2503
11 C :fxxx -0.2244 0.0902 1.6640 -1.0620
12 C :fxyy 0.6732 0.0902 1.6640 -1.0620
13 C :fxzz 0.0000 1.7502 1.7483 -0.4817
14 C :g500 -0.0125 0.0779 -0.3349 -0.2206
15 C :g500 0.0374 0.0779 -0.3349 -0.2206
16 C :g500 -0.0000 0.2668 -0.3088 -0.2403
17 O :px 0.0000 0.4598 -0.1308 -0.3168
18 O :px -0.0000 0.8464 -1.3309 -4.2731
19 O :px -0.0000 -9.2762 5.5809 20.9257
20 O :px 0.0000 -1.5256 2.4107 0.5442
21 O :dxz 0.0000 -0.0332 -0.0061 0.0166
22 O :dxz 0.0000 0.6350 0.0440 -1.0668
23 O :dxz 0.0000 -0.3506 -1.4166 -3.3842
24 O :fxxx -0.0028 0.0231 -0.0185 -0.0636
25 O :fxyy 0.0083 0.0231 -0.0185 -0.0636
26 O :fxzz -0.0000 -0.0207 0.0005 0.0581
27 O :fxxx 0.0195 0.5782 -0.5801 -1.9940
28 O :fxyy -0.0586 0.5782 -0.5801 -1.9940
29 O :fxzz -0.0000 0.8660 -0.3960 -1.4417
30 O :g500 -0.0024 -0.0205 -0.0029 0.0301
31 O :g500 0.0073 -0.0205 -0.0029 0.0301
32 O :g500 0.0000 -0.0359 -0.0460 -0.0510
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.8447 0.0798 0.3606 0.2387 0.2910 1.1892 0.1863
2 C :py -0.1623 -1.1058 -0.6479 -2.1491 0.5478 2.7823 -6.4288
3 C :py -0.2327 2.1732 5.6775 0.9716 -10.8537 -10.8224 4.1960
4 C :py -0.2022 -2.0232 0.5355 -2.5266 -0.6804 0.3437 -1.8498
5 C :dyz 0.0514 -0.0145 -0.0472 -0.1325 -0.3385 0.1893 -0.1238
6 C :dyz -0.1015 -0.3068 0.4926 -0.8388 0.2297 -0.4787 -2.4331
7 C :dyz 0.0198 -0.3816 0.5676 -1.9396 -3.4667 0.1912 -1.7370
8 C :fxxy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
9 C :fyyy 0.0022 -0.0078 -0.0207 0.0028 0.0696 0.0354 0.0014
10 C :fyzz 0.0088 -0.0290 -0.0211 -0.0646 -0.0527 0.0980 -0.1055
11 C :fxxy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
12 C :fyyy -0.0073 -0.3136 -0.4448 -0.3969 0.7759 1.1668 -1.2549
13 C :fyzz -0.0105 -0.3882 -0.3756 -0.6820 0.3157 1.2540 -1.5520
14 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
15 C :g500 0.0112 0.0081 -0.0223 0.0004 -0.0831 0.0473 0.0407
16 C :g500 0.0119 0.0027 -0.0254 -0.0161 -0.1479 0.0769 0.0645
17 O :py 0.8883 0.2395 -0.0616 -0.5204 0.4424 -0.3074 0.5092
18 O :py -0.0231 0.0202 -0.2848 0.1027 -1.1303 0.6650 0.5272
19 O :py -0.0597 0.7566 0.3451 2.3609 7.9787 -3.5576 4.0891
20 O :py -0.1497 0.9663 -3.2121 4.2474 3.7693 1.5525 3.7278
21 O :dyz -0.0132 -0.0068 0.0045 -0.0207 0.0187 -0.0405 -0.0883
22 O :dyz -0.0580 -0.0682 -0.0691 -0.1172 -0.4003 0.2115 -0.2000
23 O :dyz -0.0358 -0.3369 0.4542 -1.2268 -0.6798 -0.3368 -4.0341
24 O :fxxy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
25 O :fyyy -0.0002 -0.0005 -0.0061 0.0005 -0.0208 0.0125 0.0053
26 O :fyzz 0.0080 0.0094 -0.0007 0.0189 0.0185 -0.0091 0.0494
27 O :fxxy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
28 O :fyyy 0.0004 -0.0149 -0.1156 -0.0307 -0.5970 0.3315 0.0805
29 O :fyzz 0.0069 0.0360 -0.1724 0.1321 -0.5561 0.3626 0.6615
30 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
31 O :g500 0.0030 -0.0008 0.0084 -0.0105 0.0114 -0.0157 -0.0318
32 O :g500 0.0001 -0.0072 0.0103 -0.0262 -0.0012 -0.0095 -0.0883
Orbital 8 9 10 11
1 C :py 0.0000 -0.4900 -0.6949 0.8191
2 C :py -0.0000 0.8607 1.5691 -5.6949
3 C :py -0.0000 0.9868 -14.5011 1.6507
4 C :py -0.0000 0.7565 0.3665 -0.5066
5 C :dyz 0.0000 0.3342 -0.8061 -1.0111
6 C :dyz -0.0000 -0.2617 3.5874 0.6568
7 C :dyz -0.0000 2.3351 -1.7538 -1.3464
8 C :fxxy -0.0622 0.0057 0.1369 0.1137
9 C :fyyy 0.0207 0.0057 0.1369 0.1137
10 C :fyzz -0.0000 0.1899 0.1287 -0.2503
11 C :fxxy 0.6732 0.0902 1.6640 -1.0620
12 C :fyyy -0.2244 0.0902 1.6640 -1.0620
13 C :fyzz 0.0000 1.7502 1.7483 -0.4817
14 C :g500 0.0374 0.0779 -0.3349 -0.2206
15 C :g500 -0.0125 0.0779 -0.3349 -0.2206
16 C :g500 0.0000 0.2668 -0.3088 -0.2403
17 O :py 0.0000 0.4598 -0.1308 -0.3168
18 O :py -0.0000 0.8464 -1.3309 -4.2731
19 O :py 0.0000 -9.2762 5.5809 20.9257
20 O :py 0.0000 -1.5256 2.4107 0.5442
21 O :dyz 0.0000 -0.0332 -0.0061 0.0166
22 O :dyz -0.0000 0.6350 0.0440 -1.0668
23 O :dyz -0.0000 -0.3506 -1.4166 -3.3842
24 O :fxxy 0.0083 0.0231 -0.0185 -0.0636
25 O :fyyy -0.0028 0.0231 -0.0185 -0.0636
26 O :fyzz 0.0000 -0.0207 0.0005 0.0581
27 O :fxxy -0.0586 0.5782 -0.5801 -1.9940
28 O :fyyy 0.0195 0.5782 -0.5801 -1.9940
29 O :fyzz -0.0000 0.8660 -0.3960 -1.4417
30 O :g500 0.0073 -0.0205 -0.0029 0.0301
31 O :g500 -0.0024 -0.0205 -0.0029 0.0301
32 O :g500 -0.0000 -0.0359 -0.0460 -0.0510
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3882 -0.1624 1.1192 0.3883 -2.3157 -1.1885 -0.9802
2 C :dxy -1.9276 -0.0242 -7.3629 -4.6560 10.1375 8.8742 1.5013
3 C :dxy 1.3525 -1.1993 0.8001 -0.7220 -1.0376 0.0855 -0.5889
4 C :fxyz 0.0039 -0.1603 -0.1508 -0.2721 -0.1908 0.6672 -0.1725
5 C :fxyz 0.1299 -0.6551 -0.0223 -2.6140 0.1093 1.2266 -1.4340
6 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079
7 C :g500 0.1852 -0.0531 0.6072 0.2793 -1.0825 -0.7370 -0.4079
8 C :g500 0.2005 -0.1760 0.5575 -0.0230 -1.1795 -0.3697 -0.5894
9 O :dxy 0.0009 0.0853 0.0252 0.0311 -0.0011 -0.0698 0.1452
10 O :dxy 0.0352 -0.0791 -0.0634 0.1426 -0.4250 0.1890 0.4522
11 O :dxy -0.1520 2.2930 0.9430 3.3812 0.4374 -2.7820 1.8188
12 O :fxyz -0.0061 -0.0138 -0.0239 -0.0205 0.0308 0.0568 0.0333
13 O :fxyz 0.0433 -0.4444 -0.1894 -0.8941 -0.4972 1.9024 -1.8472
14 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064
15 O :g500 -0.0034 0.0246 0.0053 0.0390 0.0036 -0.0276 0.1064
16 O :g500 -0.0022 0.0726 0.0514 0.1143 0.0284 -0.2056 0.1600
Orbital 8 9 10
1 C :dxy -0.0000 0.0369 -0.5277
2 C :dxy -0.0000 -1.6914 8.4590
3 C :dxy -0.0000 -0.2956 -0.4575
4 C :fxyz -0.0000 -0.0703 -0.2899
5 C :fxyz -0.0000 -1.2754 0.2059
6 C :g500 -0.2890 0.2005 -0.9989
7 C :g500 0.2890 0.2005 -0.9989
8 C :g500 -0.0000 -0.9824 -1.0027
9 O :dxy -0.0000 0.1040 0.0699
10 O :dxy 0.0000 0.6164 -0.0514
11 O :dxy 0.0000 1.2698 -0.2429
12 O :fxyz -0.0000 -0.1514 -0.0622
13 O :fxyz -0.0000 -0.2765 -0.0040
14 O :g500 0.0009 0.0818 0.0160
15 O :g500 -0.0009 0.0818 0.0160
16 O :g500 -0.0000 0.1382 0.0866
Total CPU time used in SIRIUS : 2.65 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 13:54:39 2020
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -111.1171707262032413
Iter. 1: Coupled cluster CC2 energy : -111.1171520591076529
Iter. 2: Coupled cluster CC2 energy : -111.1184826233046721
Iter. 3: Coupled cluster CC2 energy : -111.1185801593032494
Iter. 4: Coupled cluster CC2 energy : -111.1185397592353183
Iter. 5: Coupled cluster CC2 energy : -111.1185395500025948
Iter. 6: Coupled cluster CC2 energy : -111.1185411073879834
Iter. 7: Coupled cluster CC2 energy : -111.1185411024287077
CC2 energy converged to within 0.10D-07 is -111.118541102429
Final 2-norm of the CC vector function: 7.12826741D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6981592253
Total MP2 energy: -111.1171707262
Total CC2 energy: -111.1185411024
+--------------------------------------------+
! 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 0.4202484153 11.4355410934
2 0.4712872910 12.8243795475
3 0.6130076293 16.6807861252
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.698292687091680
@@ 1 2 -110.647253811471643
@@ 1 3 -110.505533473103924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0249 %
Double Excitation Contribution : 2.9751 %
||T1||/||T2|| : 5.7108
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 | | 0.977772 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.062297 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.072184 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.034612 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.036362 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.040771 |
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | 0.036917 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.040771 |
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | 0.036917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034497
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5260 %
Double Excitation Contribution : 2.4740 %
||T1||/||T2|| : 6.2786
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 | | 0.973498 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.047345 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088388 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.037329 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.033148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.197510
Printed all double excitations greater than 0.031458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8003 %
Double Excitation Contribution : 3.1997 %
||T1||/||T2|| : 5.5003
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 | | 0.963976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.049651 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.087600 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.042025 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.044552 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.040031 |
| 2 1 2 1 | 5 3 1 5 | 280 223 | 39283 | 0.036236 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.040031 |
| 3 1 3 1 | 5 3 1 5 | 311 223 | 48428 | 0.036236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035775
--------------------------
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 0.3904789643 10.6254731238
2 0.4369636674 11.8903862387
3 0.5924634145 16.1217496014
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.728062138116186
@@ 1 2 -110.681577435053342
@@ 1 3 -110.526077687962058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4268 %
Double Excitation Contribution (+/-): 0.1370 % / 0.4363 %
||T1||/||T2|| : 13.1701
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 | | 0.845902 |
| 1 1 | 2 5 | 222 | | -0.495907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.020281 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.017711 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.015810 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.015810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015142
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2651 %
Double Excitation Contribution (+/-): 0.1483 % / 0.5865 %
||T1||/||T2|| : 11.6221
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 | | 0.495454 |
| 1 1 | 2 5 | 222 | | 0.833440 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.041828 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.019212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017145
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1156 %
Double Excitation Contribution (+/-): 0.2299 % / 0.6545 %
||T1||/||T2|| : 10.5863
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.478508 |
| 1 1 | 3 5 | 223 | | 0.832921 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.025113 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.026713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018809
*******************************************************************************
--------------------------
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 0.4084070631 11.1133215076
2 0.5764466549 15.6859114017
3 0.6436674490 17.5150822583
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.710134039345391
@@ 2 2 -110.542094447577441
@@ 2 3 -110.474873653424638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6706 %
Double Excitation Contribution : 3.3294 %
||T1||/||T2|| : 5.3885
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 | | 0.975726 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.074546 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.092347 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.038101 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.051890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5130 %
Double Excitation Contribution : 2.4870 %
||T1||/||T2|| : 6.2617
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 | | 0.964437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.039060 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.047757 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.046097 |
| 2 1 1 1 | 19 23 5 4 | 143 188 | 42405 | 0.032385 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.034340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6020 %
Double Excitation Contribution : 4.3980 %
||T1||/||T2|| : 4.6623
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 | | 0.954630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.067239 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.043801 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044266 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057818 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050369 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.059711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041943
*******************************************************************************
--------------------------
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 0.3747105334 10.1963922932
2 0.5147623839 14.0073970048
3 0.6364233890 17.3179613594
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.743830568979462
@@ 2 2 -110.603778718541435
@@ 2 3 -110.482117713387282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4320 %
Double Excitation Contribution (+/-): 0.1095 % / 0.4585 %
||T1||/||T2|| : 13.2313
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 | | 0.925815 |
| 2 1 | 2 5 | 126 | | -0.268810 |
| 2 1 | 3 5 | 127 | | -0.248651 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.019659 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.029841 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.016674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1482 % / 0.5296 %
||T1||/||T2|| : 12.1051
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 | | 0.326400 |
| 2 1 | 2 5 | 126 | | 0.876918 |
| 2 1 | 3 5 | 127 | | 0.285142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023766 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4684 %
Double Excitation Contribution (+/-): 0.4658 % / 1.0658 %
||T1||/||T2|| : 8.0181
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 | | 0.953235 |
| 2 1 | 3 4 | 96 | | -0.228262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031392 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.025282 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028633 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (+) 31619 | -0.024848 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.028838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024752
*******************************************************************************
--------------------------
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 0.4084070631 11.1133215076
2 0.5764466549 15.6859114017
3 0.6436674490 17.5150822583
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.710134039345434
@@ 3 2 -110.542094447577057
@@ 3 3 -110.474873653424680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6706 %
Double Excitation Contribution : 3.3294 %
||T1||/||T2|| : 5.3885
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 | | 0.975726 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.074546 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.092347 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.038101 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.051890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.196642
Printed all double excitations greater than 0.036493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5130 %
Double Excitation Contribution : 2.4870 %
||T1||/||T2|| : 6.2617
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 | | 0.964437 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.039060 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.047757 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.034340 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.046097 |
| 1 1 3 1 | 3 23 1 4 | 174 188 | 42436 | 0.032385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197497
Printed all double excitations greater than 0.031540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6020 %
Double Excitation Contribution : 4.3980 %
||T1||/||T2|| : 4.6623
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 | | 0.954630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.067239 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.043801 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050369 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.059711 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.044266 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.057818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041943
*******************************************************************************
--------------------------
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 0.3747105334 10.1963922932
2 0.5147623839 14.0073970048
3 0.6364233890 17.3179613594
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.743830568979448
@@ 3 2 -110.603778718541349
@@ 3 3 -110.482117713387325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4320 %
Double Excitation Contribution (+/-): 0.1095 % / 0.4585 %
||T1||/||T2|| : 13.2313
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 | | 0.925815 |
| 3 1 | 2 5 | 126 | | -0.268810 |
| 3 1 | 3 5 | 127 | | -0.248651 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.019659 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.029841 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.016674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3222 %
Double Excitation Contribution (+/-): 0.1482 % / 0.5296 %
||T1||/||T2|| : 12.1051
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 | | 0.326400 |
| 3 1 | 2 5 | 126 | | 0.876918 |
| 3 1 | 3 5 | 127 | | 0.285142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.023766 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4684 %
Double Excitation Contribution (+/-): 0.4658 % / 1.0658 %
||T1||/||T2|| : 8.0181
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 | | 0.953235 |
| 3 1 | 3 4 | 96 | | -0.228262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.031392 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (+) 31650 | -0.024848 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028838 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028633 |
| 2 2 3 1 | 31 4 1 5 | 142 128 | (+) 94338 | 0.025282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024752
*******************************************************************************
--------------------------
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 0.7094686514 19.3056240592
2 0.8743743394 23.7929360919
3 0.8761325857 23.8407804085
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.409072450990905
@@ 4 2 -110.244166763060989
@@ 4 3 -110.242408516723671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9069 %
Double Excitation Contribution : 3.0931 %
||T1||/||T2|| : 5.5973
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 | | 0.981850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.049430 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.058938 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.061115 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.045294 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.043265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0367 %
Double Excitation Contribution : 3.9633 %
||T1||/||T2|| : 4.9225
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 | | 0.670158 |
| 3 2 | 1 1 | 81 | | 0.670158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042099 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.042099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2562 %
Double Excitation Contribution : 3.7438 %
||T1||/||T2|| : 5.0706
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 | | 0.667969 |
| 3 2 | 1 1 | 81 | | -0.667969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.041894 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.041894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.196220
Printed all double excitations greater than 0.038698
*******************************************************************************
--------------------------
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 0.6911757072 18.8078477261
2 0.8658045372 23.5597399121
3 0.8763383382 23.8463792180
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.427365395196517
@@ 4 2 -110.252736565242444
@@ 4 3 -110.242202764255012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4101 %
Double Excitation Contribution (+/-): 0.1135 % / 0.4764 %
||T1||/||T2|| : 12.9817
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 | | 0.988816 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.021322 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.027654 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.016281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7247 %
Double Excitation Contribution (+/-): 0.3970 % / 0.8784 %
||T1||/||T2|| : 8.7984
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 | | 0.662565 |
| 3 2 | 1 1 | 81 | | 0.662565 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.004689 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | 0.005539 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | 0.005369 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004689 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005539 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.009137 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.007902 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.009137 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005369 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.007902 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.005564 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | 0.004808 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005761 |
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | 0.007346 |
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | -0.005557 |
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | -0.007346 |
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | 0.005557 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005761 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.004808 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005564 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.013519 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.015047 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.010679 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.011747 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.004930 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.005397 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.006195 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.006747 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | -0.005278 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | 0.005008 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.009791 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.011064 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | -0.004793 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | 0.005287 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | -0.006109 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.014793 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.020368 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005962 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005263 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | 0.009823 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | -0.013583 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.007402 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.008126 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.006098 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007947 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | 0.004816 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | -0.004689 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.012807 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.012917 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.014726 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.007992 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.008014 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.007869 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.007951 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005138 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006018 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005354 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.009823 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.013583 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.007402 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008126 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006098 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007947 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.004816 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004689 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.012807 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.014726 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008014 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.007951 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.012917 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007992 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.005138 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.006018 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.005354 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.013519 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.015047 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.010679 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.011747 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.004930 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005397 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.006195 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006747 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005278 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005008 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.009791 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011064 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.004793 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005287 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.014241 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016586 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.008312 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009451 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.014241 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.016586 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.008312 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.009451 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006109 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.014793 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.020368 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.005962 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005263 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.007869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.198721
Printed all double excitations greater than 0.004517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5889 %
Double Excitation Contribution (+/-): 0.4325 % / 0.9787 %
||T1||/||T2|| : 8.3585
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 | | 0.675703 |
| 3 2 | 1 1 | 81 | | -0.675703 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005702 |
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | -0.004857 |
| 3 2 1 1 | 5 1 4 3 | 98 63 | (-) 14110 | -0.005702 |
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | -0.005846 |
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | -0.004857 |
| 3 2 1 1 | 1 5 3 4 | 63 98 | (-) 21985 | -0.005702 |
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | 0.005995 |
| 3 2 1 1 | 3 1 3 5 | 65 125 | (+) 28089 | -0.005011 |
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.014560 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.010358 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.009645 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.010358 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (+) 28539 | -0.005011 |
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | -0.005846 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.009645 |
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.005737 |
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004903 |
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.005737 |
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005737 |
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | -0.004903 |
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | 0.005737 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.014034 |
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.015643 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.011052 |
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.012170 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | -0.005145 |
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | 0.005617 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.006425 |
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.006989 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (+) 78208 | 0.005460 |
| 4 1 1 1 | 10 27 1 4 | 10 192 | (-) 78208 | -0.005191 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.010095 |
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.011431 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (+) 78217 | 0.004932 |
| 4 1 1 1 | 3 27 2 4 | 19 192 | (-) 78217 | -0.005447 |
| 4 1 1 1 | 11 27 4 4 | 59 192 | (-) 78257 | 0.006305 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.015410 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.021186 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006231 |
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005472 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (+) 78262 | -0.010260 |
| 4 1 1 1 | 16 27 4 4 | 64 192 | (-) 78262 | 0.014014 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.007619 |
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008380 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.006378 |
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.008168 |
| 4 1 1 1 | 5 27 5 4 | 69 192 | (-) 78267 | -0.004940 |
| 4 1 1 1 | 10 27 5 4 | 74 192 | (-) 78272 | 0.004787 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013919 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.014016 |
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.015226 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.008726 |
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.008324 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.008252 |
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.008022 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | 0.005301 |
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | -0.006209 |
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | 0.005514 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (+) 88709 | 0.010260 |
| 4 1 1 1 | 3 46 1 5 | 3 266 | (-) 88709 | -0.014014 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | 0.007619 |
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | -0.008380 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.006378 |
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008168 |
| 4 1 1 1 | 8 46 1 5 | 8 266 | (-) 88714 | 0.004940 |
| 4 1 1 1 | 13 46 1 5 | 13 266 | (-) 88719 | -0.004787 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013919 |
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.015226 |
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.008324 |
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.008022 |
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.014016 |
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.008726 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.005301 |
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.006209 |
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | -0.005514 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.014034 |
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.015643 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.011052 |
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.012170 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | 0.005145 |
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | -0.005617 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | 0.006425 |
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | -0.006989 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (+) 88655 | -0.005460 |
| 3 1 2 1 | 11 45 1 5 | 91 265 | (-) 88655 | 0.005191 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | -0.010095 |
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | 0.011431 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (+) 88664 | -0.004932 |
| 3 1 2 1 | 20 45 1 5 | 100 265 | (-) 88664 | 0.005447 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.016841 |
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.017514 |
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.008681 |
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.009759 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016841 |
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.017514 |
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.008681 |
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.009759 |
| 2 1 3 1 | 29 45 1 5 | 140 265 | (-) 88704 | -0.006305 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.015410 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.021186 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | 0.006231 |
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | -0.005472 |
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.008252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.004752
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -111.1185411024287077
Iter. 1: Coupled cluster CCSD energy : -111.1248082979301159
Iter. 2: Coupled cluster CCSD energy : -111.1289291756065438
Iter. 3: Coupled cluster CCSD energy : -111.1288621052342904
Iter. 4: Coupled cluster CCSD energy : -111.1288063158221746
Iter. 5: Coupled cluster CCSD energy : -111.1288137677277064
Iter. 6: Coupled cluster CCSD energy : -111.1288140572415557
Iter. 7: Coupled cluster CCSD energy : -111.1288137672276406
Iter. 8: Coupled cluster CCSD energy : -111.1288137590143918
CCSD energy converged to within 0.10D-07 is -111.128813759014
Final 2-norm of the CC vector function: 2.57442412D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.1185411024
Total CCSD energy: -111.1288137590
+--------------------------------------------+
! 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 0.4195815453 11.4173946371
2 0.4686075412 12.7514598462
3 0.6117526036 16.6466351384
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.709232213694150
@@ 1 2 -110.660206217852917
@@ 1 3 -110.517061155400512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1247 %
Double Excitation Contribution : 3.8753 %
||T1||/||T2|| : 4.9804
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 | | 0.972774 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.063973 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.085408 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.046005 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.049348 |
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | 0.039708 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.043023 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.043023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196086
Printed all double excitations greater than 0.039372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3843 %
Double Excitation Contribution : 3.6157 %
||T1||/||T2|| : 5.1630
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 | | 0.966754 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.059715 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.103272 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.059246 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.051688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.196351
Printed all double excitations greater than 0.038030
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8297 %
Double Excitation Contribution : 4.1703 %
||T1||/||T2|| : 4.7937
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 | | 0.959026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.053935 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.099499 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.055537 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.051963 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.042385 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.042385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195785
Printed all double excitations greater than 0.040843
--------------------------
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 0.3902529108 10.6193218944
2 0.4362451784 11.8708351595
3 0.5924423868 16.1211774104
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.738560848229810
@@ 1 2 -110.692568580602526
@@ 1 3 -110.536371372182288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2861 %
Double Excitation Contribution (+/-): 0.1316 % / 0.5823 %
||T1||/||T2|| : 11.7932
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 | | 0.847115 |
| 1 1 | 2 5 | 222 | | -0.492186 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.022128 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.020998 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.017512 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.017512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199285
Printed all double excitations greater than 0.016898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0804 %
Double Excitation Contribution (+/-): 0.1313 % / 0.7883 %
||T1||/||T2|| : 10.3797
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 | | 0.490563 |
| 1 1 | 2 5 | 222 | | 0.833856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.047008 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.023405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019180
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9776 %
Double Excitation Contribution (+/-): 0.1930 % / 0.8294 %
||T1||/||T2|| : 9.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.383154 |
| 1 1 | 3 5 | 223 | | 0.877442 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.028629 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.033714 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.021808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198975
Printed all double excitations greater than 0.020223
*******************************************************************************
--------------------------
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 0.4060732562 11.0498153905
2 0.5748948960 15.6436858948
3 0.6513958661 17.7253831857
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.722740502862209
@@ 2 2 -110.553918863037040
@@ 2 3 -110.477417892898430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5403 %
Double Excitation Contribution : 4.4597 %
||T1||/||T2|| : 4.6285
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 | | 0.969330 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.079292 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.106696 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.046822 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.066019 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6479 %
Double Excitation Contribution : 3.3521 %
||T1||/||T2|| : 5.3695
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 | | 0.959698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043177 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.058022 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.039443 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.040138 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.055513 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.038437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6449 %
Double Excitation Contribution : 4.3551 %
||T1||/||T2|| : 4.6863
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 | | 0.951289 |
| 2 1 | 3 4 | 96 | | -0.204113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057502 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.051384 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.051451 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.044238 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.054462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041738
*******************************************************************************
--------------------------
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 0.3731482655 10.1538808205
2 0.5131770497 13.9642578675
3 0.6430398223 17.4980036678
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.755665493487513
@@ 2 2 -110.615636709302265
@@ 2 3 -110.485773936682705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2204 %
Double Excitation Contribution (+/-): 0.1009 % / 0.6787 %
||T1||/||T2|| : 11.2815
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 | | 0.925996 |
| 2 1 | 2 5 | 126 | | -0.264665 |
| 2 1 | 3 5 | 127 | | -0.248131 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.024692 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.037579 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.022961 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.019609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.1396 % / 0.7667 %
||T1||/||T2|| : 10.4566
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 | | 0.321390 |
| 2 1 | 2 5 | 126 | | 0.877259 |
| 2 1 | 3 5 | 127 | | 0.285314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029553 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5381 %
Double Excitation Contribution (+/-): 0.3795 % / 1.0824 %
||T1||/||T2|| : 8.2101
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 | | 0.947442 |
| 2 1 | 3 4 | 96 | | -0.245656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.027053 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025130 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025608 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.025563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024182
*******************************************************************************
--------------------------
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 0.4060732562 11.0498153905
2 0.5748948960 15.6436858948
3 0.6513958661 17.7253831857
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.722740502862138
@@ 3 2 -110.553918863037623
@@ 3 3 -110.477417892898387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5403 %
Double Excitation Contribution : 4.4597 %
||T1||/||T2|| : 4.6285
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 | | 0.969330 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.079292 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.106696 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.046822 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.066019 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.045278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6479 %
Double Excitation Contribution : 3.3521 %
||T1||/||T2|| : 5.3695
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 | | 0.959698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.043177 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.058022 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.039443 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.040138 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.038437 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.055513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196619
Printed all double excitations greater than 0.036618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6449 %
Double Excitation Contribution : 4.3551 %
||T1||/||T2|| : 4.6863
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 | | 0.951289 |
| 3 1 | 3 4 | 96 | | -0.204113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057502 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.051384 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044238 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.054462 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.051451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041738
*******************************************************************************
--------------------------
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 0.3731482655 10.1538808205
2 0.5131770497 13.9642578674
3 0.6430398223 17.4980036678
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.755665493487456
@@ 3 2 -110.615636709302564
@@ 3 3 -110.485773936682662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2204 %
Double Excitation Contribution (+/-): 0.1009 % / 0.6787 %
||T1||/||T2|| : 11.2815
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 | | 0.925996 |
| 3 1 | 2 5 | 126 | | -0.264665 |
| 3 1 | 3 5 | 127 | | -0.248131 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.024692 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.037579 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.022961 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.019609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0937 %
Double Excitation Contribution (+/-): 0.1396 % / 0.7667 %
||T1||/||T2|| : 10.4566
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 | | 0.321390 |
| 3 1 | 2 5 | 126 | | 0.877259 |
| 3 1 | 3 5 | 127 | | 0.285314 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.029553 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5381 %
Double Excitation Contribution (+/-): 0.3795 % / 1.0824 %
||T1||/||T2|| : 8.2101
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 | | 0.947442 |
| 3 1 | 3 4 | 96 | | -0.245656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.027053 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.025130 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.025563 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.025608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.198533
Printed all double excitations greater than 0.024182
*******************************************************************************
--------------------------
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 0.7038816694 19.1535945453
2 0.8721885737 23.7334583835
3 0.8767303977 23.8570477016
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.424932089580622
@@ 4 2 -110.256625185278054
@@ 4 3 -110.252083361269200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.1536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9523 %
Double Excitation Contribution : 5.0477 %
||T1||/||T2|| : 4.3372
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 | | 0.971946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.059811 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.044961 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.044961 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.070467 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.080684 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.054824 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.054652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194887
Printed all double excitations greater than 0.044934
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.7335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2775 %
Double Excitation Contribution : 6.7225 %
||T1||/||T2|| : 3.7250
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 | | 0.655211 |
| 3 2 | 1 1 | 81 | | 0.655211 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.084674 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.070877 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.064663 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.070877 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.064663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.8570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1263 %
Double Excitation Contribution : 4.8737 %
||T1||/||T2|| : 4.4180
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 | | 0.661585 |
| 3 2 | 1 1 | 81 | | -0.661585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.053783 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.053783 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.044946 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.044946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.195065
Printed all double excitations greater than 0.044153
*******************************************************************************
--------------------------
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 0.6871866529 18.6993000357
2 0.8655089482 23.5516965269
3 0.8727569182 23.7489238228
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.441627106127484
@@ 4 2 -110.263304810805252
@@ 4 3 -110.256056840822708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0983 %
Double Excitation Contribution (+/-): 0.1115 % / 0.7902 %
||T1||/||T2|| : 10.4833
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 | | 0.987807 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.028727 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038610 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.019730 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.023382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5517 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4997 %
Double Excitation Contribution (+/-): 0.3377 % / 1.1626 %
||T1||/||T2|| : 8.1028
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 | | 0.658806 |
| 3 2 | 1 1 | 81 | | 0.658806 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.025417 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.025417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9324
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6317 %
Double Excitation Contribution (+/-): 0.3633 % / 2.0050 %
||T1||/||T2|| : 6.4207
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 | | 0.665479 |
| 3 2 | 1 1 | 81 | | -0.665479 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.051600 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.041500 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.037634 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.041500 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.037634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9459
Printed all single excitations greater than 0.197618
Printed all double excitations greater than 0.030778
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -111.1288137590143918
Iter. 1: Coupled cluster CC3 energy : -111.1384034143069357
Iter. 2: Coupled cluster CC3 energy : -111.1385002554369805
Iter. 3: Coupled cluster CC3 energy : -111.1386578552200177
Iter. 4: Coupled cluster CC3 energy : -111.1386752140532082
Iter. 5: Coupled cluster CC3 energy : -111.1386692692783242
Iter. 6: Coupled cluster CC3 energy : -111.1386697842330165
Iter. 7: Coupled cluster CC3 energy : -111.1386699173478689
Iter. 8: Coupled cluster CC3 energy : -111.1386698819050451
Iter. 9: Coupled cluster CC3 energy : -111.1386698843307101
CC3 energy converged to within 0.10D-07 is -111.138669884331
Final 2-norm of the CC vector function: 1.98673425D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.1288137590
Total CC3 energy: -111.1386698843
+--------------------------------------------+
! 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= 0.611753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4177584797 11.3677864969
2 0.4668607488 12.7039272070
3 0.6099360018 16.5972028872
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.720911404675363
@@ 1 2 -110.671809135571365
@@ 1 3 -110.528733882576233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2338 %
Double Excitation Contribution : 4.7662 %
||T1||/||T2|| : 4.4700
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 | | 0.968322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074677 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095063 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051263 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050783 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049429 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8106 %
Double Excitation Contribution : 4.1894 %
||T1||/||T2|| : 4.7822
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 | | 0.964029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064601 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112252 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061830 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9476 %
Double Excitation Contribution : 5.0524 %
||T1||/||T2|| : 4.3350
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 | | 0.954901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062126 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111350 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058485 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.055244 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.048364 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.048364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044955
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= 0.609936
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417758 11.367778
2 0.466860 12.703907
3 0.609936 16.597206
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -110.528733751865786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2338 %
Double Excitation Contribution : 4.7662 %
||T1||/||T2|| : 4.4700
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 | | 0.968322 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074677 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095063 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051263 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050783 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049429 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8106 %
Double Excitation Contribution : 4.1894 %
||T1||/||T2|| : 4.7822
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 | | 0.964029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064601 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112252 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061830 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.054043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195766
Printed all double excitations greater than 0.040936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9476 %
Double Excitation Contribution : 5.0524 %
||T1||/||T2|| : 4.3350
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 | | 0.954901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | 0.062126 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.111350 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | 25648 | 0.058485 |
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | 0.055244 |
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | 0.048364 |
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | 0.048364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194882
Printed all double excitations greater than 0.044955
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= 0.466860
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417822 11.369520
2 0.466888 12.704656
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.671782343455348
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2782 %
Double Excitation Contribution : 4.7218 %
||T1||/||T2|| : 4.4921
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 | | 0.968549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.074062 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094534 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.051014 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050737 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049142 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195221
Printed all double excitations greater than 0.043459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8373 %
Double Excitation Contribution : 4.1627 %
||T1||/||T2|| : 4.7982
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 | | 0.964175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | 0.064343 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111781 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | 25647 | 0.061748 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.053970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.195793
Printed all double excitations greater than 0.040805
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417844 11.370114
Converged root to diff. -0.000022 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.720825884693298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2921 %
Double Excitation Contribution : 4.7079 %
||T1||/||T2|| : 4.4990
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 | | 0.968619 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | 0.073870 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.094365 |
| 1 1 1 1 | 5 1 5 5 | 225 221 | 25421 | -0.050942 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | 25646 | 0.050722 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.049049 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.049049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.195235
Printed all double excitations greater than 0.043395
--------------------------
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= 0.592442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3897133849 10.6046406496
2 0.4356516609 11.8546847264
3 0.5913423264 16.0912432438
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -110.748956499382160
@@ 1 2 -110.703018223432025
@@ 1 3 -110.547327557913320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1367 %
Double Excitation Contribution (+/-): 0.1642 % / 0.6992 %
||T1||/||T2|| : 10.7158
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 | | 0.851360 |
| 1 1 | 2 5 | 222 | | -0.483432 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025690 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022512 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020119 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8872 %
Double Excitation Contribution (+/-): 0.1630 % / 0.9497 %
||T1||/||T2|| : 9.4268
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 | | 0.472087 |
| 1 1 | 2 5 | 222 | | 0.843685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053258 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7315 %
Double Excitation Contribution (+/-): 0.2430 % / 1.0255 %
||T1||/||T2|| : 8.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.367031 |
| 1 1 | 3 5 | 223 | | 0.884148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.033582 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.038005 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.023087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022525
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= 0.591342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389713 10.604619
2 0.435651 11.854653
3 0.591341 16.091209
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 -110.547328827071965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1366 %
Double Excitation Contribution (+/-): 0.1642 % / 0.6992 %
||T1||/||T2|| : 10.7158
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 | | 0.851362 |
| 1 1 | 2 5 | 222 | | -0.483427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025691 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022512 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020119 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8872 %
Double Excitation Contribution (+/-): 0.1630 % / 0.9497 %
||T1||/||T2|| : 9.4268
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 | | 0.472085 |
| 1 1 | 2 5 | 222 | | 0.843686 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.053258 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7315 %
Double Excitation Contribution (+/-): 0.2430 % / 1.0255 %
||T1||/||T2|| : 8.8224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 166 | | 0.367031 |
| 1 1 | 3 5 | 223 | | 0.884148 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | -0.033582 |
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.038005 |
| 1 1 1 1 | 6 3 5 5 | 226 223 | (-) 25648 | 0.023087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022525
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= 0.435651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389729 10.605066
2 0.435652 11.854690
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -110.703018047136950
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1436 %
Double Excitation Contribution (+/-): 0.1626 % / 0.6938 %
||T1||/||T2|| : 10.7595
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 | | 0.851160 |
| 1 1 | 2 5 | 222 | | -0.483865 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025473 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022439 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.020002 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.020002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.018508
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8970 %
Double Excitation Contribution (+/-): 0.1615 % / 0.9415 %
||T1||/||T2|| : 9.4690
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 | | 0.473008 |
| 1 1 | 2 5 | 222 | | 0.843237 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.052885 |
| 1 1 1 1 | 6 2 5 5 | 226 222 | (-) 25647 | 0.024278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021005
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389734 10.605209
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -110.748935625500721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1452 %
Double Excitation Contribution (+/-): 0.1623 % / 0.6925 %
||T1||/||T2|| : 10.7698
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 | | 0.851181 |
| 1 1 | 2 5 | 222 | | -0.483848 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.025430 |
| 1 1 1 1 | 6 1 5 5 | 226 221 | (-) 25646 | 0.022424 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.019976 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.019976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018491
*******************************************************************************
--------------------------
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= 0.651396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4045817018 11.0092281311
2 0.5734957539 15.6056133018
3 0.6484252466 17.6445485162
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.734088182563866
@@ 2 2 -110.565174130442557
@@ 2 3 -110.490244637746727
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6714 %
Double Excitation Contribution : 5.3286 %
||T1||/||T2|| : 4.2150
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 | | 0.964814 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090619 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117404 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050456 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068490 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9870 %
Double Excitation Contribution : 4.0130 %
||T1||/||T2|| : 4.8907
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 | | 0.956624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062762 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1586 %
Double Excitation Contribution : 5.8414 %
||T1||/||T2|| : 4.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.943858 |
| 2 1 | 3 4 | 96 | | -0.202189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060511 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054343 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.063652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
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= 0.648425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404582 11.009229
2 0.573497 15.605640
3 0.648422 17.644457
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 -110.490247997510025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6714 %
Double Excitation Contribution : 5.3286 %
||T1||/||T2|| : 4.2150
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 | | 0.964815 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090619 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117404 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050456 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068490 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9870 %
Double Excitation Contribution : 4.0130 %
||T1||/||T2|| : 4.8907
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 | | 0.956624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062762 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1586 %
Double Excitation Contribution : 5.8414 %
||T1||/||T2|| : 4.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 94 | | 0.943858 |
| 2 1 | 3 4 | 96 | | -0.202189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060511 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.054343 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.063652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
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= 0.573497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404602 11.009793
2 0.573540 15.606805
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.565130321790861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6947 %
Double Excitation Contribution : 5.3053 %
||T1||/||T2|| : 4.2248
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 | | 0.964938 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.090282 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.117092 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050372 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068445 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194622
Printed all double excitations greater than 0.046066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0018 %
Double Excitation Contribution : 3.9982 %
||T1||/||T2|| : 4.9001
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 | | 0.956708 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049831 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065212 |
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042924 |
| 2 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042373 |
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.062619 |
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.043720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039991
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404648 11.011038
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.734021678021463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7416 %
Double Excitation Contribution : 5.2584 %
||T1||/||T2|| : 4.2447
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 | | 0.965187 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.089607 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116475 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.050195 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | 42014 | 0.068352 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.048004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194671
Printed all double excitations greater than 0.045862
*******************************************************************************
--------------------------
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= 0.643040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728135281 10.1447721524
2 0.5123044982 13.9405145332
3 0.6403543037 17.4249269893
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -110.765856356208886
@@ 2 2 -110.626365386123325
@@ 2 3 -110.498315580601684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0721 %
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
||T1||/||T2|| : 10.3332
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 | | 0.925933 |
| 2 1 | 2 5 | 126 | | -0.262373 |
| 2 1 | 3 5 | 127 | | -0.247692 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023931 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
||T1||/||T2|| : 9.4855
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 | | 0.318519 |
| 2 1 | 2 5 | 126 | | 0.877622 |
| 2 1 | 3 5 | 127 | | 0.284341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0148 %
Double Excitation Contribution (+/-): 0.5283 % / 1.4569 %
||T1||/||T2|| : 7.0265
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 | | 0.945199 |
| 2 1 | 3 4 | 96 | | -0.244234 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034421 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033541 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030214 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.030027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028180
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= 0.640354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372812 10.144721
2 0.512303 13.940481
3 0.640355 17.424944
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -110.498314942016492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0721 %
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
||T1||/||T2|| : 10.3332
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 | | 0.925934 |
| 2 1 | 2 5 | 126 | | -0.262369 |
| 2 1 | 3 5 | 127 | | -0.247690 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023932 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
||T1||/||T2|| : 9.4856
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 | | 0.318509 |
| 2 1 | 2 5 | 126 | | 0.877625 |
| 2 1 | 3 5 | 127 | | 0.284344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.5282 % / 1.4566 %
||T1||/||T2|| : 7.0274
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 | | 0.945201 |
| 2 1 | 3 4 | 96 | | -0.244239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034412 |
| 2 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033535 |
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030210 |
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.030023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
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= 0.512303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372821 10.144967
2 0.512363 13.942100
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -110.626307105775922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0783 %
Double Excitation Contribution (+/-): 0.1222 % / 0.7995 %
||T1||/||T2|| : 10.3677
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 | | 0.925984 |
| 2 1 | 2 5 | 126 | | -0.262387 |
| 2 1 | 3 5 | 127 | | -0.247615 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027964 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041280 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023902 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.1663 % / 0.9254 %
||T1||/||T2|| : 9.5181
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 | | 0.318386 |
| 2 1 | 2 5 | 126 | | 0.877715 |
| 2 1 | 3 5 | 127 | | 0.284363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034270 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372833 10.145299
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -110.765836978228151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0842 %
Double Excitation Contribution (+/-): 0.1214 % / 0.7944 %
||T1||/||T2|| : 10.4018
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 | | 0.926049 |
| 2 1 | 2 5 | 126 | | -0.262363 |
| 2 1 | 3 5 | 127 | | -0.247524 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | -0.027803 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.041099 |
| 1 1 2 1 | 49 21 1 4 | 204 186 | (-) 42014 | -0.023869 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019139
*******************************************************************************
--------------------------
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= 0.651396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4045817018 11.0092281311
2 0.5734957539 15.6056133018
3 0.6484252466 17.6445485162
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.734088182563994
@@ 3 2 -110.565174130442230
@@ 3 3 -110.490244637746798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6714 %
Double Excitation Contribution : 5.3286 %
||T1||/||T2|| : 4.2150
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 | | 0.964814 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090619 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117404 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050456 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068490 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9870 %
Double Excitation Contribution : 4.0130 %
||T1||/||T2|| : 4.8907
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 | | 0.956624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043833 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1586 %
Double Excitation Contribution : 5.8414 %
||T1||/||T2|| : 4.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.943858 |
| 3 1 | 3 4 | 96 | | -0.202189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054343 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063652 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
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= 0.648425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404582 11.009229
2 0.573497 15.605640
3 0.648422 17.644457
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 -110.490247997510082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6714 %
Double Excitation Contribution : 5.3286 %
||T1||/||T2|| : 4.2150
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 | | 0.964815 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090619 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117404 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050456 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068490 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194598
Printed all double excitations greater than 0.046168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9870 %
Double Excitation Contribution : 4.0130 %
||T1||/||T2|| : 4.8907
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 | | 0.956624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.050016 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065406 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042999 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042416 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043833 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1586 %
Double Excitation Contribution : 5.8414 %
||T1||/||T2|| : 4.0149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 94 | | 0.943858 |
| 3 1 | 3 4 | 96 | | -0.202189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.072850 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | 31563 | -0.068478 |
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.054343 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063652 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.194071
Printed all double excitations greater than 0.048338
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= 0.573497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404602 11.009793
2 0.573540 15.606805
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.565130321790519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6947 %
Double Excitation Contribution : 5.3053 %
||T1||/||T2|| : 4.2248
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 | | 0.964938 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.090282 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.117092 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050372 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068445 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.194622
Printed all double excitations greater than 0.046066
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0018 %
Double Excitation Contribution : 3.9982 %
||T1||/||T2|| : 4.9001
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 | | 0.956708 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049831 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.065212 |
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042924 |
| 3 1 1 1 | 27 23 3 4 | 89 188 | 42351 | 0.042373 |
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | 0.043720 |
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | 0.062619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195961
Printed all double excitations greater than 0.039991
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.404602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.404648 11.011038
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.734021678021591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7416 %
Double Excitation Contribution : 5.2584 %
||T1||/||T2|| : 4.2447
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 | | 0.965187 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.089607 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116475 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.050195 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | 42014 | 0.068352 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.048004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194671
Printed all double excitations greater than 0.045862
*******************************************************************************
--------------------------
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= 0.643040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728135281 10.1447721524
2 0.5123044982 13.9405145332
3 0.6403543037 17.4249269893
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -110.765856356208928
@@ 3 2 -110.626365386123254
@@ 3 3 -110.498315580601741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0721 %
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
||T1||/||T2|| : 10.3332
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 | | 0.925933 |
| 3 1 | 2 5 | 126 | | -0.262373 |
| 3 1 | 3 5 | 127 | | -0.247692 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023931 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
||T1||/||T2|| : 9.4855
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 | | 0.318519 |
| 3 1 | 2 5 | 126 | | 0.877622 |
| 3 1 | 3 5 | 127 | | 0.284341 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020969
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0148 %
Double Excitation Contribution (+/-): 0.5283 % / 1.4569 %
||T1||/||T2|| : 7.0265
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 | | 0.945199 |
| 3 1 | 3 4 | 96 | | -0.244234 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034421 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033541 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030027 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028180
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= 0.640354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372812 10.144721
2 0.512303 13.940481
3 0.640355 17.424944
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -110.498314942016535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0721 %
Double Excitation Contribution (+/-): 0.1232 % / 0.8047 %
||T1||/||T2|| : 10.3332
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 | | 0.925934 |
| 3 1 | 2 5 | 126 | | -0.262369 |
| 3 1 | 3 5 | 127 | | -0.247690 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.028130 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041464 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023932 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199070
Printed all double excitations greater than 0.019265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.1673 % / 0.9319 %
||T1||/||T2|| : 9.4856
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 | | 0.318509 |
| 3 1 | 2 5 | 126 | | 0.877625 |
| 3 1 | 3 5 | 127 | | 0.284344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034472 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.5282 % / 1.4566 %
||T1||/||T2|| : 7.0274
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 | | 0.945201 |
| 3 1 | 3 4 | 96 | | -0.244239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.034412 |
| 3 1 1 1 | 25 30 5 3 | 149 140 | (-) 31563 | 0.033535 |
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.030023 |
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.030210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
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= 0.512303
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372821 10.144967
2 0.512363 13.942100
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -110.626307105775851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0783 %
Double Excitation Contribution (+/-): 0.1222 % / 0.7995 %
||T1||/||T2|| : 10.3677
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 | | 0.925984 |
| 3 1 | 2 5 | 126 | | -0.262387 |
| 3 1 | 3 5 | 127 | | -0.247615 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027964 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041280 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023902 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199076
Printed all double excitations greater than 0.019202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9082 %
Double Excitation Contribution (+/-): 0.1663 % / 0.9254 %
||T1||/||T2|| : 9.5181
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 | | 0.318386 |
| 3 1 | 2 5 | 126 | | 0.877715 |
| 3 1 | 3 5 | 127 | | 0.284363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | -0.034270 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198905
Printed all double excitations greater than 0.020898
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.372821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.372833 10.145299
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -110.765836978228208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0842 %
Double Excitation Contribution (+/-): 0.1214 % / 0.7944 %
||T1||/||T2|| : 10.4018
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 | | 0.926049 |
| 3 1 | 2 5 | 126 | | -0.262363 |
| 3 1 | 3 5 | 127 | | -0.247524 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | -0.027803 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.041099 |
| 1 1 3 1 | 33 21 1 4 | 204 186 | (-) 42014 | -0.023869 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019139
*******************************************************************************
--------------------------
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= 0.876730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7013929538 19.0858731481
2 0.8654075737 23.5489379849
3 0.8721413908 23.7321744708
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.437276930528583
@@ 4 2 -110.273262310677211
@@ 4 3 -110.266528493517711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4797 %
Double Excitation Contribution : 6.5203 %
||T1||/||T2|| : 3.7864
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 | | 0.964345 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081342 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052294 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056784 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052294 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056784 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078742 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086858 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057951 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193370
Printed all double excitations greater than 0.051070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4102 %
Double Excitation Contribution : 11.5898 %
||T1||/||T2|| : 2.7619
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 | | 0.637531 |
| 3 2 | 1 1 | 81 | | 0.637531 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146640 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102718 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093919 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102718 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.188053
Printed all double excitations greater than 0.068088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0153 %
Double Excitation Contribution : 6.9847 %
||T1||/||T2|| : 3.6492
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 | | 0.655520 |
| 3 2 | 1 1 | 81 | | -0.655520 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074548 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056672 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074548 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056672 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.058054 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.058054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.192889
Printed all double excitations greater than 0.052857
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= 0.872141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701395 19.085939
2 0.865418 23.549211
3 0.872145 23.732277
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.266524715962049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4801 %
Double Excitation Contribution : 6.5199 %
||T1||/||T2|| : 3.7865
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 | | 0.964347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081333 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052288 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056780 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052288 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056780 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078743 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086859 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057951 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193370
Printed all double excitations greater than 0.051068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4141 %
Double Excitation Contribution : 11.5859 %
||T1||/||T2|| : 2.7625
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 | | 0.637545 |
| 3 2 | 1 1 | 81 | | 0.637545 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146611 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102703 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093911 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102703 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.188058
Printed all double excitations greater than 0.068076
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0178 %
Double Excitation Contribution : 6.9822 %
||T1||/||T2|| : 3.6500
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 | | 0.655530 |
| 3 2 | 1 1 | 81 | | -0.655530 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.074538 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056665 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.074538 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.056665 |
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | 0.058034 |
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.058034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192891
Printed all double excitations greater than 0.052848
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= 0.865418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701402 19.086112
2 0.865430 23.549543
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.273240065628883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4852 %
Double Excitation Contribution : 6.5148 %
||T1||/||T2|| : 3.7881
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 | | 0.964374 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.081239 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.052249 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056747 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.052249 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056747 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078716 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086843 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057941 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.193376
Printed all double excitations greater than 0.051048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.5495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4366 %
Double Excitation Contribution : 11.5634 %
||T1||/||T2|| : 2.7655
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 | | 0.637621 |
| 3 2 | 1 1 | 81 | | 0.637621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.146301 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.102568 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.093797 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.102568 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.093797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.188081
Printed all double excitations greater than 0.068010
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701402
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701513 19.089148
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.701513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.701513 19.089146
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.437156639826412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5677 %
Double Excitation Contribution : 6.4323 %
||T1||/||T2|| : 3.8140
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 | | 0.964801 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.079826 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.051611 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | -0.056138 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.051611 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.056138 |
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | 0.078272 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.086531 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.057821 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | 72870 | 0.055338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.193461
Printed all double excitations greater than 0.050724
*******************************************************************************
--------------------------
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= 0.872757
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6864585529 18.6794874274
2 0.8616797975 23.4475000362
3 0.8644982818 23.5241948936
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -110.452211331422930
@@ 4 2 -110.276990086812091
@@ 4 3 -110.274171602577766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9147 %
Double Excitation Contribution (+/-): 0.1356 % / 0.9496 %
||T1||/||T2|| : 9.5469
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 | | 0.986989 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8594 %
Double Excitation Contribution (+/-): 0.4824 % / 1.6582 %
||T1||/||T2|| : 6.7614
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 | | 0.658963 |
| 3 2 | 1 1 | 81 | | 0.658963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034710 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197848
Printed all double excitations greater than 0.029262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2659 %
Double Excitation Contribution (+/-): 0.5184 % / 4.2158 %
||T1||/||T2|| : 4.4859
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 | | 0.656941 |
| 3 2 | 1 1 | 81 | | -0.656941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.099953 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.066412 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.060443 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.066412 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.060443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195208
Printed all double excitations greater than 0.043516
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= 0.864498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686453 18.679336
2 0.861683 23.447586
3 0.864516 23.524690
Converged root to diff. -0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.274153401877243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9147 %
Double Excitation Contribution (+/-): 0.1356 % / 0.9496 %
||T1||/||T2|| : 9.5469
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 | | 0.986988 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution (+/-): 0.4820 % / 1.6571 %
||T1||/||T2|| : 6.7639
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 | | 0.658973 |
| 3 2 | 1 1 | 81 | | 0.658973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034697 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2694 %
Double Excitation Contribution (+/-): 0.5178 % / 4.2128 %
||T1||/||T2|| : 4.4877
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 | | 0.656955 |
| 3 2 | 1 1 | 81 | | -0.656955 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.099903 |
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.066393 |
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.060431 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.066393 |
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.060431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.195212
Printed all double excitations greater than 0.043500
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= 0.861683
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686451 18.679284
2 0.861676 23.447388
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.276994215793181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9147 %
Double Excitation Contribution (+/-): 0.1356 % / 0.9496 %
||T1||/||T2|| : 9.5469
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 | | 0.986988 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032817 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042586 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021316 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198912
Printed all double excitations greater than 0.020835
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8610 %
Double Excitation Contribution (+/-): 0.4820 % / 1.6571 %
||T1||/||T2|| : 6.7639
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 | | 0.658973 |
| 3 2 | 1 1 | 81 | | 0.658973 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.034697 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | 0.034697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.197849
Printed all double excitations greater than 0.029251
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.686451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.686486 18.680240
Converged root to diff. -0.000035 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -110.452183676252034
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9247 %
Double Excitation Contribution (+/-): 0.1343 % / 0.9410 %
||T1||/||T2|| : 9.5915
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 | | 0.987036 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | -0.032564 |
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.042346 |
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.021237 |
| 4 1 1 1 | 4 44 5 3 | 68 154 | (-) 72870 | -0.024315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020739
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -110.6981592253
Total MP2 energy: -111.1171707262
Total CC2 energy: -111.1185411024
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4202484 | 11.43554 | 92233.865 | 97.02 |
| ^1A1 | 2 | 0.4712873 | 12.82438 | 103435.603 | 97.53 |
| ^1A1 | 3 | 0.6130076 | 16.68079 | 134539.622 | 96.80 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3904790 | 10.62547 | 85700.226 | 99.43 |
| ^3A1 | 2 | 0.4369637 | 11.89039 | 95902.439 | 99.27 |
| ^3A1 | 3 | 0.5924634 | 16.12175 | 130030.688 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4084071 | 11.11332 | 89634.989 | 96.67 |
| ^1B1 | 2 | 0.5764467 | 15.68591 | 126515.416 | 97.51 |
| ^1B1 | 3 | 0.6436674 | 17.51508 | 141268.675 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3747105 | 10.19639 | 82239.455 | 99.43 |
| ^3B1 | 2 | 0.5147624 | 14.00740 | 112977.283 | 99.32 |
| ^3B1 | 3 | 0.6364234 | 17.31796 | 139678.787 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4084071 | 11.11332 | 89634.989 | 96.67 |
| ^1B2 | 2 | 0.5764467 | 15.68591 | 126515.416 | 97.51 |
| ^1B2 | 3 | 0.6436674 | 17.51508 | 141268.675 | 95.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3747105 | 10.19639 | 82239.455 | 99.43 |
| ^3B2 | 2 | 0.5147624 | 14.00740 | 112977.283 | 99.32 |
| ^3B2 | 3 | 0.6364234 | 17.31796 | 139678.787 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7094687 | 19.30562 | 155710.369 | 96.91 |
| ^1A2 | 2 | 0.8743743 | 23.79294 | 191902.984 | 96.04 |
| ^1A2 | 3 | 0.8761326 | 23.84078 | 192288.875 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6911757 | 18.80785 | 151695.532 | 99.41 |
| ^3A2 | 2 | 0.8658045 | 23.55974 | 190022.130 | 98.72 |
| ^3A2 | 3 | 0.8763383 | 23.84638 | 192334.032 | 98.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.6982926871
2 ^1A1 -110.6472538115
3 ^1A1 -110.5055334731
1 ^3A1 -110.7280621381
2 ^3A1 -110.6815774351
3 ^3A1 -110.5260776880
1 ^1B1 -110.7101340393
2 ^1B1 -110.5420944476
3 ^1B1 -110.4748736534
1 ^3B1 -110.7438305690
2 ^3B1 -110.6037787185
3 ^3B1 -110.4821177134
1 ^1B2 -110.7101340393
2 ^1B2 -110.5420944476
3 ^1B2 -110.4748736534
1 ^3B2 -110.7438305690
2 ^3B2 -110.6037787185
3 ^3B2 -110.4821177134
1 ^1A2 -110.4090724510
2 ^1A2 -110.2441667631
3 ^1A2 -110.2424085167
1 ^3A2 -110.4273653952
2 ^3A2 -110.2527365652
3 ^3A2 -110.2422027643
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.1185411024
Total CCSD energy: -111.1288137590
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4195815 | 11.41739 | 92087.504 | 96.12 |
| ^1A1 | 2 | 0.4686075 | 12.75146 | 102847.466 | 96.38 |
| ^1A1 | 3 | 0.6117526 | 16.64664 | 134264.176 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3902529 | 10.61932 | 85650.613 | 99.29 |
| ^3A1 | 2 | 0.4362452 | 11.87084 | 95744.749 | 99.08 |
| ^3A1 | 3 | 0.5924424 | 16.12118 | 130026.073 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4060733 | 11.04982 | 89122.777 | 95.54 |
| ^1B1 | 2 | 0.5748949 | 15.64369 | 126174.844 | 96.65 |
| ^1B1 | 3 | 0.6513959 | 17.72538 | 142964.866 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3731483 | 10.15388 | 81896.577 | 99.22 |
| ^3B1 | 2 | 0.5131770 | 13.96426 | 112629.343 | 99.09 |
| ^3B1 | 3 | 0.6430398 | 17.49800 | 141130.927 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4060733 | 11.04982 | 89122.777 | 95.54 |
| ^1B2 | 2 | 0.5748949 | 15.64369 | 126174.844 | 96.65 |
| ^1B2 | 3 | 0.6513959 | 17.72538 | 142964.866 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3731483 | 10.15388 | 81896.577 | 99.22 |
| ^3B2 | 2 | 0.5131770 | 13.96426 | 112629.343 | 99.09 |
| ^3B2 | 3 | 0.6430398 | 17.49800 | 141130.927 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7038817 | 19.15359 | 154484.168 | 94.95 |
| ^1A2 | 2 | 0.8721886 | 23.73346 | 191423.264 | 93.28 |
| ^1A2 | 3 | 0.8767304 | 23.85705 | 192420.079 | 95.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6871867 | 18.69930 | 150820.036 | 99.10 |
| ^3A2 | 2 | 0.8655089 | 23.55170 | 189957.256 | 98.50 |
| ^3A2 | 3 | 0.8727569 | 23.74892 | 191548.001 | 97.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.7092322137
2 ^1A1 -110.6602062179
3 ^1A1 -110.5170611554
1 ^3A1 -110.7385608482
2 ^3A1 -110.6925685806
3 ^3A1 -110.5363713722
1 ^1B1 -110.7227405029
2 ^1B1 -110.5539188630
3 ^1B1 -110.4774178929
1 ^3B1 -110.7556654935
2 ^3B1 -110.6156367093
3 ^3B1 -110.4857739367
1 ^1B2 -110.7227405029
2 ^1B2 -110.5539188630
3 ^1B2 -110.4774178929
1 ^3B2 -110.7556654935
2 ^3B2 -110.6156367093
3 ^3B2 -110.4857739367
1 ^1A2 -110.4249320896
2 ^1A2 -110.2566251853
3 ^1A2 -110.2520833613
1 ^3A2 -110.4416271061
2 ^3A2 -110.2633048108
3 ^3A2 -110.2560568408
Total SCF energy: -110.6981592253
Total RSTAR energy: -111.1288137590
Total CC3 energy: -111.1386698843
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4178440 | 11.37011 | 91706.157 | 95.29 |
| ^1A1 | 2 | 0.4668875 | 12.70466 | 102469.970 | 95.84 |
| ^1A1 | 3 | 0.6099361 | 16.59721 | 133865.507 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3897343 | 10.60521 | 85536.782 | 99.15 |
| ^3A1 | 2 | 0.4356518 | 11.85469 | 95614.525 | 98.90 |
| ^3A1 | 3 | 0.5913411 | 16.09121 | 129784.359 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4046482 | 11.01104 | 88810.015 | 94.74 |
| ^1B1 | 2 | 0.5735396 | 15.60681 | 125877.383 | 96.00 |
| ^1B1 | 3 | 0.6484219 | 17.64446 | 142312.153 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3728329 | 10.14530 | 81827.364 | 99.08 |
| ^3B1 | 2 | 0.5123628 | 13.94210 | 112450.631 | 98.91 |
| ^3B1 | 3 | 0.6403549 | 17.42494 | 140541.664 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4046482 | 11.01104 | 88810.015 | 94.74 |
| ^1B2 | 2 | 0.5735396 | 15.60681 | 125877.383 | 96.00 |
| ^1B2 | 3 | 0.6484219 | 17.64446 | 142312.153 | 94.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3728329 | 10.14530 | 81827.364 | 99.08 |
| ^3B2 | 2 | 0.5123628 | 13.94210 | 112450.631 | 98.91 |
| ^3B2 | 3 | 0.6403549 | 17.42494 | 140541.664 | 98.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7015132 | 19.08915 | 153964.359 | 93.57 |
| ^1A2 | 2 | 0.8654298 | 23.54954 | 189939.889 | 88.44 |
| ^1A2 | 3 | 0.8721452 | 23.73228 | 191413.738 | 93.02 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6864862 | 18.68024 | 150666.306 | 98.92 |
| ^3A2 | 2 | 0.8616757 | 23.44739 | 189115.948 | 97.86 |
| ^3A2 | 3 | 0.8645165 | 23.52469 | 189739.435 | 95.27 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -110.7208258847
2 ^1A1 -110.6717823435
3 ^1A1 -110.5287337519
1 ^3A1 -110.7489356255
2 ^3A1 -110.7030180471
3 ^3A1 -110.5473288271
1 ^1B1 -110.7340216780
2 ^1B1 -110.5651303218
3 ^1B1 -110.4902479975
1 ^3B1 -110.7658369782
2 ^3B1 -110.6263071058
3 ^3B1 -110.4983149420
1 ^1B2 -110.7340216780
2 ^1B2 -110.5651303218
3 ^1B2 -110.4902479975
1 ^3B2 -110.7658369782
2 ^3B2 -110.6263071058
3 ^3B2 -110.4983149420
1 ^1A2 -110.4371566398
2 ^1A2 -110.2732400656
3 ^1A2 -110.2665247160
1 ^3A2 -110.4521836763
2 ^3A2 -110.2769942158
3 ^3A2 -110.2741534019
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 57092.811 14386.309
Date and time (Linux) : Wed Jan 22 17:54:26 2020
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 15 hours 51 minutes 40 seconds
Total wall time used in DALTON: 3 hours 59 minutes 48 seconds
Date and time (Linux) : Wed Jan 22 17:54:26 2020
Host name : nazare040.cluster
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