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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:03:01 2020
Host name : nazare050.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.000
*******************************************************************
*********** 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 0.85729855 Isotope 1
6 : 0.00000000 0.00000000 -1.14270145 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1427014513
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8572985487
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.058354 0.000000
Max interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.0584 Angstrom ( 2.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.058354
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 7.679736 0.000000 1.000000 0.000000
IC 7.679736 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 65806.82 MHz ( 2.195079 cm-1)
@ Nuclear repulsion energy : 24.000000000000 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 0.00217968 0.00554020 0.01848011
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 4.41 seconds
Total CPU time used in HERMIT: 4.73 seconds
Total wall time used in HERMIT: 1.20 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
-20.687481 -11.353976 -1.608898 -0.793453 -0.442615
-0.118477
Huckel EWMO eigenvalues for symmetry : 2
-0.731716 -0.291384
Huckel EWMO eigenvalues for symmetry : 3
-0.731716 -0.291384
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:03:02 2020
Host name : nazare050.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 1.19 seconds
WALL time used in FORMSUP is 0.61 seconds
@ 1 -112.441971468 2.94D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.004973
@ MULPOP C 0.20; O -0.20;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.767740635 6.41D-01 -3.26D-01 5 1 1 0
Virial theorem: -V/T = 1.992022
@ MULPOP C 0.17; O -0.17;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.783509419 1.30D-01 -1.58D-02 5 1 1 0
Virial theorem: -V/T = 1.997877
@ MULPOP C 0.11; O -0.11;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -112.784885075 5.53D-02 -1.38D-03 5 1 1 0
Virial theorem: -V/T = 1.996948
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 5 -112.785026183 1.91D-02 -1.41D-04 5 1 1 0
Virial theorem: -V/T = 1.997565
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 6 -112.785046906 2.74D-03 -2.07D-05 5 1 1 0
Virial theorem: -V/T = 1.997430
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 7 -112.785047439 2.82D-04 -5.32D-07 5 1 1 0
Virial theorem: -V/T = 1.997443
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 8 -112.785047446 7.10D-05 -6.97D-09 5 1 1 0
Virial theorem: -V/T = 1.997444
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 9 -112.785047446 9.41D-06 -4.04D-10 5 1 1 0
Virial theorem: -V/T = 1.997444
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 10 -112.785047446 1.43D-06 -1.16D-11 5 1 1 0
Virial theorem: -V/T = 1.997444
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 11 -112.785047446 3.27D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.785047446070 3.27D-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 -20.66114468 -11.32784334 -1.57090598 -0.81064966 -0.54553582
0.19670679 0.22795704 0.40786259 0.56447370 0.68485045
0.73686951 0.84193189 1.16078912 1.24808744 1.31242125
1.70474457 1.73584015 1.89748976 2.10136814 2.16967833
2.17682778 2.54054520 3.35823199 3.62457654 3.79930305
2 B1 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
6.45641909
3 B2 -0.67239586 0.14628747 0.30257115 0.56952407 0.78187057
0.98396044 1.59867341 1.87354421 1.91783821 2.13710936
2.30728580 2.91547751 3.44795263 3.97282480 4.08519481
4.69022238 5.11960128 5.31595706 6.20312163 6.26917166
6.45641909
4 A2 0.56447370 1.31242125 1.73584015 2.16967833 3.79930305
3.93993973 4.21102947 5.06377650 6.09508605 6.46073396
7.44435968 9.26832876 10.74598806 11.84541775 12.22041165
21.78714644
E(LUMO) : 0.14628747 au (symmetry 3)
- E(HOMO) : -0.54553582 au (symmetry 1)
------------------------------------------
gap : 0.69182329 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.420 0.939
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.785047446070
@ Nuclear repulsion: 24.000000000000
@ Electronic energy: -136.785047446070
@ Final gradient norm: 0.000000327297
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0026 -0.0160 -0.0057 -0.0007 0.0083 0.0062
2 C :s 0.0003 0.0142 0.4746 0.5062 0.6131 -0.1432 -0.2765
3 C :s -0.0002 0.0017 0.0035 0.0109 -0.0305 -0.9569 -1.2403
4 C :s -0.0026 -0.0115 -0.1431 -0.0485 0.1279 1.6923 -2.3181
5 C :s -0.0001 -0.0060 -0.1150 -0.1435 0.2362 5.9056 2.9077
6 C :pz 0.0004 0.0153 0.3999 0.2511 -0.7185 0.1271 0.1802
7 C :pz -0.0009 -0.0077 -0.0185 -0.0045 0.0006 -0.1408 -0.0239
8 C :pz 0.0005 -0.0084 -0.1432 -0.0704 0.1707 2.0330 -1.6375
9 C :pz -0.0001 -0.0038 -0.0941 -0.0815 0.1104 1.7216 -2.1269
10 C :dxx -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
11 C :dyy -0.0001 -0.0010 -0.0044 -0.0021 0.0049 0.0127 0.0305
12 C :dzz 0.0002 -0.0008 0.0137 0.0092 -0.0052 0.0225 0.0124
13 C :dxx 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
14 C :dyy 0.0004 0.0010 -0.0020 -0.0011 -0.0036 -0.1895 -0.2995
15 C :dzz -0.0010 0.0017 -0.0043 0.0004 -0.0100 -0.1632 -0.3728
16 C :dxx 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
17 C :dyy 0.0001 0.0004 -0.0036 0.0032 -0.0021 -0.6261 -0.8387
18 C :dzz 0.0001 0.0003 0.0052 0.0085 -0.0027 -0.1620 -1.4740
21 C :fzzz 0.0000 0.0002 0.0030 0.0018 -0.0012 -0.0012 -0.0183
22 C :fxxz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
23 C :fyyz -0.0003 0.0000 0.0001 -0.0008 -0.0066 -0.1201 0.0456
24 C :fzzz -0.0002 0.0001 0.0032 0.0017 -0.0060 -0.0577 -0.0363
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
26 C :g500 -0.0001 -0.0003 -0.0008 -0.0002 0.0013 0.0032 0.0208
27 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0007 0.0016 0.0104
29 C :g500 0.0000 -0.0004 0.0011 0.0006 0.0008 0.0089 0.0195
30 C :g500 0.0001 -0.0002 0.0023 0.0015 -0.0004 0.0111 -0.0007
31 O :s 1.0020 -0.0004 -0.0103 0.0014 -0.0008 -0.0354 0.0181
32 O :s 0.0090 0.0023 0.8138 -0.4500 -0.0989 -0.3403 0.1772
33 O :s 0.0003 -0.0003 0.0094 -0.0002 0.0004 0.4519 -0.2866
34 O :s -0.0019 0.0007 -0.0590 -0.0664 0.0171 -0.0327 0.3263
35 O :s -0.0041 0.0003 -0.1162 -0.1123 -0.0786 -6.5039 6.1266
36 O :pz -0.0088 -0.0019 -0.2798 -0.7878 0.3256 -0.0779 -0.0224
37 O :pz 0.0059 0.0010 0.0077 -0.0003 0.0002 -0.0862 0.1979
38 O :pz -0.0009 -0.0057 0.0425 0.1036 -0.0338 0.7260 -1.4568
39 O :pz 0.0022 0.0001 0.0568 0.0668 0.0104 1.1072 -1.4466
40 O :dxx -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
41 O :dyy -0.0007 -0.0000 0.0007 -0.0026 0.0007 0.0143 -0.0083
43 O :dxx 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
44 O :dyy 0.0007 -0.0001 -0.0041 -0.0030 0.0025 0.0284 -0.0171
45 O :dzz 0.0016 0.0004 0.0100 0.0136 -0.0078 0.0478 -0.0316
46 O :dxx 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
47 O :dyy 0.0003 -0.0000 0.0039 -0.0084 0.0072 0.4171 -0.2617
48 O :dzz 0.0009 0.0010 0.0138 -0.0003 -0.0006 0.2715 -0.0858
52 O :fxxz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
53 O :fyyz 0.0004 0.0006 -0.0004 -0.0053 0.0016 -0.0339 0.1096
54 O :fzzz 0.0003 0.0003 -0.0020 -0.0063 0.0033 -0.0268 0.0841
56 O :g500 -0.0003 -0.0000 0.0010 -0.0004 -0.0001 0.0111 -0.0079
Orbital 8 9 10 11 12 13 14
1 C :s 0.0036 -0.0000 0.0109 0.0017 -0.0487 -0.0216 -0.0152
2 C :s 0.0921 -0.0000 -0.0006 0.1006 -0.8219 -0.2565 -0.4320
3 C :s 0.4656 -0.0000 -1.3805 0.0776 3.7870 0.7481 1.5820
4 C :s 7.1536 0.0000 1.8611 3.2950 1.0209 -14.6181 3.7808
5 C :s -0.6920 0.0000 4.7961 3.5056 -5.5755 -1.8983 -0.9185
6 C :pz 0.0533 0.0000 -0.2310 0.1196 0.3856 0.0626 -1.2718
7 C :pz -1.1069 -0.0000 0.6543 -0.7782 -0.4768 4.4176 -2.1145
8 C :pz 10.1236 -0.0000 -1.6078 4.5733 5.2846 -27.8994 13.2453
9 C :pz -0.1418 -0.0000 2.2748 1.6828 1.1793 -1.4430 -0.2776
10 C :dxx 0.0055 -0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
11 C :dyy 0.0055 0.2035 -0.0303 0.0089 -0.0696 -0.0013 0.0313
12 C :dzz -0.0165 0.0000 0.0862 0.0090 -0.0412 -0.0160 -0.0634
13 C :dxx -0.0556 1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
14 C :dyy -0.0556 -1.0539 -0.0652 -0.0618 0.7759 0.1011 -0.1088
15 C :dzz 0.6060 -0.0000 -0.4544 0.1026 1.0465 -0.3727 1.0504
16 C :dxx 0.5485 -0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
17 C :dyy 0.5485 0.6493 -1.1581 0.4741 2.1487 -0.3040 1.0068
18 C :dzz 1.8128 -0.0000 0.5551 0.2138 3.4181 -4.4939 0.9156
19 C :fxxz -0.0298 0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
20 C :fyyz -0.0298 -0.0007 0.0167 -0.0217 -0.0061 0.0816 -0.0542
21 C :fzzz 0.0021 -0.0000 0.0235 -0.0113 0.0341 0.0045 -0.0246
22 C :fxxz -0.7067 -0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
23 C :fyyz -0.7067 0.0142 0.2303 -0.3709 -0.2854 2.1479 -1.1500
24 C :fzzz -0.5432 -0.0000 0.4323 -0.3896 -0.1290 1.6136 -1.1853
25 C :g500 0.0038 -0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
26 C :g500 0.0077 -0.0000 -0.0326 0.0080 -0.0366 0.0118 0.0401
27 C :g500 -0.0192 -0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
28 C :g500 0.0038 0.0979 -0.0163 0.0040 -0.0183 0.0059 0.0201
29 C :g500 -0.0192 0.0993 0.0107 0.0078 -0.0464 0.0242 -0.0180
30 C :g500 -0.0089 0.0000 0.0457 -0.0019 -0.0041 -0.0526 -0.0498
31 O :s 0.0238 -0.0000 -0.0274 -0.1339 -0.0056 -0.0160 -0.0000
32 O :s 0.0174 -0.0000 0.1967 -0.2176 0.0415 -0.0267 0.3015
33 O :s 0.0713 -0.0000 0.3796 1.7543 0.2408 -0.0961 0.5337
34 O :s -1.8020 0.0000 -0.7408 2.6804 -0.7850 3.9394 0.0283
35 O :s -8.3285 -0.0000 -5.5610 -18.0200 -9.4945 21.1685 -8.8188
36 O :pz -0.2297 -0.0000 -0.1650 0.1347 -0.0675 -0.6323 -0.3564
37 O :pz -0.1622 0.0000 -0.3909 0.0211 -0.4490 1.1577 0.2697
38 O :pz 2.0636 -0.0000 2.3066 0.1679 3.1781 -8.4060 -0.4100
39 O :pz 4.6058 0.0000 -0.6671 3.4708 2.3822 -4.7748 3.8387
40 O :dxx -0.0032 -0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
41 O :dyy -0.0032 0.0039 0.0139 0.0538 0.0071 -0.0013 0.0181
42 O :dzz -0.0224 0.0000 0.0076 0.0516 -0.0111 0.0307 -0.0229
43 O :dxx -0.0112 0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
44 O :dyy -0.0112 -0.0005 0.0275 0.1181 0.0173 -0.0106 0.0344
45 O :dzz 0.0606 0.0000 0.0192 0.1614 0.0167 0.0395 0.0920
46 O :dxx -0.0104 -0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
47 O :dyy -0.0104 0.0166 0.2891 1.7830 0.2382 0.0713 0.6051
48 O :dzz -0.6168 0.0000 0.3393 1.5679 -0.0622 0.4450 -0.5474
49 O :fxxz -0.0002 0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
50 O :fyyz -0.0002 -0.0005 -0.0101 0.0002 -0.0140 0.0272 0.0113
51 O :fzzz 0.0001 0.0000 -0.0043 -0.0034 -0.0071 0.0119 0.0050
52 O :fxxz -0.0906 -0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
53 O :fyyz -0.0906 0.0007 -0.1672 -0.0103 -0.2632 0.5904 0.0917
54 O :fzzz -0.0155 0.0000 -0.1987 0.0189 -0.2112 0.5649 0.2339
55 O :g500 0.0023 -0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
56 O :g500 0.0046 0.0000 0.0096 0.0395 0.0090 -0.0111 0.0154
57 O :g500 -0.0100 -0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
58 O :g500 0.0023 0.0011 0.0048 0.0198 0.0045 -0.0055 0.0077
59 O :g500 -0.0100 0.0006 0.0061 0.0347 -0.0043 0.0223 0.0007
60 O :g500 -0.0163 0.0000 0.0008 0.0155 -0.0118 0.0228 -0.0123
Orbital 15
10 C :dxx -0.0828
11 C :dyy 0.0828
13 C :dxx 0.4877
14 C :dyy -0.4877
16 C :dxx -0.3502
17 C :dyy 0.3502
22 C :fxxz 0.0392
23 C :fyyz -0.0392
25 C :g500 -0.0416
27 C :g500 -0.0516
28 C :g500 0.0416
29 C :g500 0.0516
40 O :dxx 0.0381
41 O :dyy -0.0381
43 O :dxx -0.1117
44 O :dyy 0.1117
46 O :dxx 0.5609
47 O :dyy -0.5609
52 O :fxxz -0.0116
53 O :fyyz 0.0116
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
2 C :px 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
3 C :px 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
4 C :px 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
5 C :dxz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
6 C :dxz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
7 C :dxz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
8 C :fxxx 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
9 C :fxyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
10 C :fxzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
11 C :fxxx -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
12 C :fxyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
13 C :fxzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
17 O :px -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
18 O :px 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
19 O :px -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
20 O :px 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
21 O :dxz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
22 O :dxz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
23 O :dxz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
24 O :fxxx -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
25 O :fxyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
26 O :fxzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
27 O :fxxx 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
28 O :fxyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
29 O :fxzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
Orbital 8 9 10 11
1 C :px -0.0000 0.1582 -0.0511 0.9881
2 C :px 0.0000 0.0078 0.0394 -2.6239
3 C :px -0.0000 0.0185 0.0177 11.8767
4 C :px 0.0000 0.0435 0.4920 -1.2356
5 C :dxz 0.0000 -0.7325 0.4413 0.1604
6 C :dxz -0.0000 4.5334 -2.5570 -0.9937
7 C :dxz 0.0000 -1.1985 0.8373 0.2090
8 C :fxxx -0.0234 -0.0096 0.0091 -0.0948
9 C :fxyy 0.0702 -0.0096 0.0091 -0.0948
10 C :fxzz 0.0000 -0.0025 -0.0409 -0.1141
11 C :fxxx 0.2136 -0.0575 -0.1822 -1.7231
12 C :fxyy -0.6407 -0.0575 -0.1822 -1.7231
13 C :fxzz 0.0000 -0.2303 0.7193 -1.7248
14 C :g500 0.0018 -0.3728 0.2167 0.0759
15 C :g500 -0.0053 -0.3728 0.2167 0.0759
16 C :g500 0.0000 -0.4106 0.2556 0.0668
17 O :px -0.0000 -0.6017 -0.2299 0.0988
18 O :px 0.0000 -3.0744 -2.1529 0.5934
19 O :px -0.0000 11.3835 7.0840 -1.8513
20 O :px -0.0000 -0.6631 -1.1389 0.0425
21 O :dxz -0.0000 0.0014 -0.0261 0.0013
22 O :dxz 0.0000 -0.0882 0.1330 0.0258
23 O :dxz 0.0000 0.1319 -0.3132 -0.1909
24 O :fxxx -0.0007 -0.0488 -0.0333 0.0086
25 O :fxyy 0.0021 -0.0488 -0.0333 0.0086
26 O :fxzz -0.0000 -0.0384 -0.0294 0.0039
27 O :fxxx 0.0087 -1.2925 -0.8762 0.2307
28 O :fxyy -0.0261 -1.2925 -0.8762 0.2307
29 O :fxzz 0.0000 -1.2917 -1.0133 0.3064
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4792 -0.4943 -0.6251 -0.2864 -0.2036 -1.1767 0.1754
2 C :py 0.0079 -0.2865 1.0128 0.1024 -0.0898 -2.9124 0.8563
3 C :py 0.0792 1.2430 -4.7193 0.3056 -0.5398 12.7860 -0.0537
4 C :py 0.0730 -1.1294 1.5940 1.4644 -0.7379 -1.0547 0.9224
5 C :dyz -0.0148 0.0025 0.0258 0.0137 -0.3559 0.0319 0.0437
6 C :dyz -0.0264 0.0260 -0.1642 0.1455 1.7158 -0.1550 0.0412
7 C :dyz -0.0252 -0.0594 0.0228 0.7874 -2.3470 0.5335 2.0337
8 C :fxxy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
9 C :fyyy 0.0000 -0.0088 0.0255 0.0006 -0.0043 -0.0670 0.0151
10 C :fyzz -0.0054 -0.0074 0.0225 0.0141 -0.0107 -0.0588 0.0626
11 C :fxxy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
12 C :fyyy -0.0018 -0.1393 0.4786 -0.0044 -0.0029 -1.3621 0.2067
13 C :fyzz -0.0075 -0.1518 0.4668 0.1790 -0.2353 -1.2828 0.8665
14 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
15 C :g500 -0.0002 -0.0017 0.0139 -0.0011 -0.1664 0.0163 0.0300
16 C :g500 -0.0018 -0.0030 0.0112 0.0156 -0.1971 0.0291 0.1049
17 O :py -0.8015 0.4377 0.1416 0.6133 0.3353 -0.0720 -0.2592
18 O :py 0.0122 0.1320 0.0755 -1.0014 -0.6811 0.2012 -0.4578
19 O :py -0.0145 -0.4706 -0.2804 3.6523 2.9202 -0.8478 0.7761
20 O :py 0.0315 0.5625 0.3699 -3.0676 1.3481 -0.4661 -2.5508
21 O :dyz 0.0049 0.0011 0.0026 0.0095 -0.0052 0.0133 0.0735
22 O :dyz 0.0160 0.0097 0.0228 -0.0557 0.0416 -0.0136 -0.1660
23 O :dyz 0.0255 -0.0423 -0.0095 0.4692 -0.4558 0.2316 2.5871
24 O :fxxy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
25 O :fyyy -0.0002 0.0027 0.0021 -0.0185 -0.0088 0.0023 -0.0150
26 O :fyzz -0.0018 0.0015 0.0009 -0.0129 -0.0098 -0.0009 -0.0039
27 O :fxxy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
28 O :fyyy 0.0028 0.0573 0.0363 -0.4239 -0.2813 0.0807 -0.2129
29 O :fyzz -0.0017 0.0646 0.0427 -0.5018 -0.2013 0.0304 -0.4994
30 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
31 O :g500 0.0001 -0.0000 -0.0005 0.0031 -0.0051 0.0035 0.0148
32 O :g500 0.0009 -0.0006 -0.0013 0.0089 -0.0088 0.0080 0.0402
Orbital 8 9 10 11
1 C :py -0.0000 0.1582 0.0511 0.9881
2 C :py -0.0000 0.0078 -0.0394 -2.6239
3 C :py 0.0000 0.0185 -0.0177 11.8767
4 C :py -0.0000 0.0435 -0.4920 -1.2356
5 C :dyz -0.0000 -0.7325 -0.4413 0.1604
6 C :dyz 0.0000 4.5334 2.5570 -0.9937
7 C :dyz 0.0000 -1.1985 -0.8373 0.2090
8 C :fxxy 0.0702 -0.0096 -0.0091 -0.0948
9 C :fyyy -0.0234 -0.0096 -0.0091 -0.0948
10 C :fyzz -0.0000 -0.0025 0.0409 -0.1141
11 C :fxxy -0.6407 -0.0575 0.1822 -1.7231
12 C :fyyy 0.2136 -0.0575 0.1822 -1.7231
13 C :fyzz 0.0000 -0.2303 -0.7193 -1.7248
14 C :g500 -0.0053 -0.3728 -0.2167 0.0759
15 C :g500 0.0018 -0.3728 -0.2167 0.0759
16 C :g500 -0.0000 -0.4106 -0.2556 0.0668
17 O :py -0.0000 -0.6017 0.2299 0.0988
18 O :py 0.0000 -3.0744 2.1529 0.5934
19 O :py -0.0000 11.3835 -7.0840 -1.8513
20 O :py 0.0000 -0.6631 1.1389 0.0425
21 O :dyz 0.0000 0.0014 0.0261 0.0013
22 O :dyz -0.0000 -0.0882 -0.1330 0.0258
23 O :dyz 0.0000 0.1319 0.3132 -0.1909
24 O :fxxy 0.0021 -0.0488 0.0333 0.0086
25 O :fyyy -0.0007 -0.0488 0.0333 0.0086
26 O :fyzz -0.0000 -0.0384 0.0294 0.0039
27 O :fxxy -0.0261 -1.2925 0.8762 0.2307
28 O :fyyy 0.0087 -1.2925 0.8762 0.2307
29 O :fyzz 0.0000 -1.2917 1.0133 0.3064
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4070 -0.1655 -1.1596 -0.0745 -2.6702 -0.2434 0.2815
2 C :dxy 2.1077 0.9754 6.9630 0.4651 12.1579 1.5151 -1.6625
3 C :dxy -1.2986 -0.7004 -1.1253 0.3464 -1.0700 -0.2045 -0.2054
4 C :fxyz 0.0014 -0.0137 0.0119 -0.1087 -0.0212 -0.1148 -0.0253
5 C :fxyz -0.0284 0.0784 -0.0561 1.3989 0.0283 0.4529 -0.7275
6 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
7 C :g500 -0.1958 -0.0833 -0.5965 -0.0388 -1.2825 -0.0951 0.1349
8 C :g500 -0.1987 -0.1032 -0.6012 0.0163 -1.3060 -0.2148 0.0272
9 O :dxy -0.0078 0.0761 -0.0164 -0.0101 -0.0095 -0.0035 -0.0194
10 O :dxy 0.0010 -0.2235 0.0970 0.0442 0.0357 -0.7078 -0.6333
11 O :dxy -0.0332 1.1217 -0.2067 -1.0678 -0.0331 0.2176 1.2348
12 O :fxyz 0.0010 -0.0003 -0.0022 -0.0160 0.0050 -0.0514 0.0837
13 O :fxyz -0.0015 -0.0232 -0.0419 0.1294 -0.0375 0.7468 -1.1688
14 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
15 O :g500 -0.0022 0.0124 -0.0050 0.0049 -0.0052 -0.0219 -0.0308
16 O :g500 -0.0013 0.0193 -0.0018 -0.0159 -0.0047 -0.0073 -0.0147
Orbital 8 9 10
1 C :dxy -0.0000 -0.2736 -0.3437
2 C :dxy 0.0000 1.5693 2.2682
3 C :dxy -0.0000 0.1152 -0.0899
4 C :fxyz -0.0000 -0.6800 0.9158
5 C :fxyz 0.0000 1.0447 0.1044
6 C :g500 -0.2881 -0.2385 -0.2899
7 C :g500 0.2881 -0.2385 -0.2899
8 C :g500 -0.0000 0.6134 0.3142
9 O :dxy -0.0000 -0.0547 -0.1228
10 O :dxy 0.0000 0.0385 0.1078
11 O :dxy -0.0000 -0.7298 -0.2790
12 O :fxyz -0.0000 -0.0125 -0.0765
13 O :fxyz 0.0000 0.7225 0.7836
14 O :g500 -0.0077 -0.0266 -0.0722
15 O :g500 0.0077 -0.0266 -0.0722
16 O :g500 -0.0000 -0.1199 0.0062
Total CPU time used in SIRIUS : 2.52 seconds
Total wall time used in SIRIUS : 0.96 seconds
Date and time (Linux) : Wed Jan 22 14:03:03 2020
Host name : nazare050.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster MP2 energy : -113.2302030309566163
Iter. 1: Coupled cluster CC2 energy : -113.2298740910380275
Iter. 2: Coupled cluster CC2 energy : -113.2352114733670163
Iter. 3: Coupled cluster CC2 energy : -113.2365892417747233
Iter. 4: Coupled cluster CC2 energy : -113.2364420706007451
Iter. 5: Coupled cluster CC2 energy : -113.2364207248602384
Iter. 6: Coupled cluster CC2 energy : -113.2364267339392114
Iter. 7: Coupled cluster CC2 energy : -113.2364271867081413
Iter. 8: Coupled cluster CC2 energy : -113.2364269756607342
Iter. 9: Coupled cluster CC2 energy : -113.2364269700152590
CC2 energy converged to within 0.10D-07 is -113.236426970015
Final 2-norm of the CC vector function: 1.41293558D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7850474461
Total MP2 energy: -113.2302030310
Total CC2 energy: -113.2364269700
+--------------------------------------------+
! 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.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4467882440 12.1577265668
2 0.4707593273 12.8100129258
3 0.5063719994 13.7790830276
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.789638726057390
@@ 1 2 -112.765667642706234
@@ 1 3 -112.730054970659012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6416 %
Double Excitation Contribution : 3.3584 %
||T1||/||T2|| : 5.3643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.626508 |
| 2 2 | 2 1 | 277 | | -0.279216 |
| 3 3 | 1 1 | 307 | | 0.626504 |
| 3 3 | 2 1 | 308 | | 0.279221 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.050654 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.039781 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050653 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.039781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.196613
Printed all double excitations greater than 0.036652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6964 %
Double Excitation Contribution : 4.3036 %
||T1||/||T2|| : 4.7156
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 | | 0.941602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.064158 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.046304 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.047438 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.064435 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.047438 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.064435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5878 %
Double Excitation Contribution : 3.4122 %
||T1||/||T2|| : 5.3204
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 | | 0.944553 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.048364 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.069245 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.040230 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.046437 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.046437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036944
--------------------------
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.307
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3758900910 10.2284896863
2 0.4076227679 11.0919797489
3 0.4426806702 12.0459537983
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.860536879037156
@@ 1 2 -112.828804202157627
@@ 1 3 -112.793746299847356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1624 %
Double Excitation Contribution (+/-): 0.3775 % / 0.4601 %
||T1||/||T2|| : 10.8808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.611965 |
| 2 2 | 2 1 | 277 | | 0.298068 |
| 3 3 | 1 1 | 307 | | 0.611950 |
| 3 3 | 2 1 | 308 | | 0.298061 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0546 %
Double Excitation Contribution (+/-): 0.2156 % / 0.7298 %
||T1||/||T2|| : 10.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.622345 |
| 2 2 | 2 1 | 277 | | -0.291320 |
| 3 3 | 1 1 | 307 | | 0.622401 |
| 3 3 | 2 1 | 308 | | 0.291336 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.038950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019446
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9624 %
Double Excitation Contribution (+/-): 0.3088 % / 0.7288 %
||T1||/||T2|| : 9.7659
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 | | 0.907719 |
| 1 1 | 2 5 | 222 | | 0.349469 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.026807 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.026807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.198960
Printed all double excitations greater than 0.020373
*******************************************************************************
--------------------------
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.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455402307 9.4026279763
2 0.5271252875 14.3438087245
3 0.5452694381 14.8375361790
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.890886739361420
@@ 2 2 -112.709301682533550
@@ 2 3 -112.691157531881913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2371 %
Double Excitation Contribution : 3.7629 %
||T1||/||T2|| : 5.0572
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 | | 0.897813 |
| 2 1 | 2 5 | 126 | | 0.317671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.049254 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.047496 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.040915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4354 %
Double Excitation Contribution : 4.5646 %
||T1||/||T2|| : 4.5725
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 | | -0.389859 |
| 2 1 | 2 4 | 95 | | -0.198064 |
| 2 1 | 1 5 | 125 | | -0.362449 |
| 2 1 | 2 5 | 126 | | 0.781244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.043407 |
| 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.042783 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.045289 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.059029 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.062527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4307 %
Double Excitation Contribution : 5.5693 %
||T1||/||T2|| : 4.1177
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 | | 0.786686 |
| 2 1 | 2 4 | 95 | | 0.263463 |
| 2 1 | 2 5 | 126 | | 0.470353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.076429 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.049033 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.089993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047199
*******************************************************************************
--------------------------
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.156
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588723708 7.0442755439
2 0.4879200322 13.2769794612
3 0.5175756100 14.0839487811
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.977554599188423
@@ 2 2 -112.748506937767175
@@ 2 3 -112.718851360028225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3234 %
Double Excitation Contribution (+/-): 0.1769 % / 0.4997 %
||T1||/||T2|| : 12.1164
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 | | 0.879602 |
| 2 1 | 2 5 | 126 | | 0.432640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.018543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2263 %
Double Excitation Contribution (+/-): 0.5240 % / 1.2498 %
||T1||/||T2|| : 7.4417
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 | | -0.875559 |
| 2 1 | 2 4 | 95 | | -0.404094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.033316 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.040222 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.035059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.2890 % / 0.8292 %
||T1||/||T2|| : 9.4035
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 | | -0.430661 |
| 2 1 | 2 5 | 126 | | 0.865817 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026994 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024108 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.022063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
*******************************************************************************
--------------------------
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.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455402307 9.4026279763
2 0.5271252875 14.3438087245
3 0.5452694381 14.8375361790
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.890886739361449
@@ 3 2 -112.709301682533564
@@ 3 3 -112.691157531881927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2371 %
Double Excitation Contribution : 3.7629 %
||T1||/||T2|| : 5.0572
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 | | 0.897813 |
| 3 1 | 2 5 | 126 | | 0.317671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.047496 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.049254 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.040915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.196201
Printed all double excitations greater than 0.038796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4354 %
Double Excitation Contribution : 4.5646 %
||T1||/||T2|| : 4.5725
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 | | -0.389859 |
| 3 1 | 2 4 | 95 | | -0.198064 |
| 3 1 | 1 5 | 125 | | -0.362449 |
| 3 1 | 2 5 | 126 | | 0.781244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | 0.042783 |
| 3 1 1 1 | 26 32 4 3 | 119 142 | 31985 | 0.043407 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.045289 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.059029 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.062527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.195382
Printed all double excitations greater than 0.042730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4307 %
Double Excitation Contribution : 5.5693 %
||T1||/||T2|| : 4.1177
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 | | 0.786686 |
| 3 1 | 2 4 | 95 | | 0.263463 |
| 3 1 | 2 5 | 126 | | 0.470353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.089993 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.049033 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.076429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.194351
Printed all double excitations greater than 0.047199
*******************************************************************************
--------------------------
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.172
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2588723708 7.0442755439
2 0.4879200322 13.2769794612
3 0.5175756100 14.0839487811
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.977554599188451
@@ 3 2 -112.748506937767189
@@ 3 3 -112.718851360028239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3234 %
Double Excitation Contribution (+/-): 0.1769 % / 0.4997 %
||T1||/||T2|| : 12.1164
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 | | 0.879602 |
| 3 1 | 2 5 | 126 | | 0.432640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.018543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016451
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2263 %
Double Excitation Contribution (+/-): 0.5240 % / 1.2498 %
||T1||/||T2|| : 7.4417
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 | | -0.875559 |
| 3 1 | 2 4 | 95 | | -0.404094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.035059 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.040222 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.033316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.198218
Printed all double excitations greater than 0.026636
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8818 %
Double Excitation Contribution (+/-): 0.2890 % / 0.8292 %
||T1||/||T2|| : 9.4035
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 | | -0.430661 |
| 3 1 | 2 5 | 126 | | 0.865817 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026994 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.024108 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.022063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021149
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 99072
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4355882777 11.8529599825
2 0.4467884396 12.1577318902
3 0.6657661079 18.1164173566
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.800838692289545
@@ 4 2 -112.789638530427737
@@ 4 3 -112.570660862093717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5457 %
Double Excitation Contribution : 3.4543 %
||T1||/||T2|| : 5.2868
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 | | 0.622098 |
| 2 3 | 2 1 | 113 | | 0.282604 |
| 3 2 | 1 1 | 81 | | -0.622096 |
| 3 2 | 2 1 | 82 | | -0.282604 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.044893 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.044892 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.044892 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.044893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196515
Printed all double excitations greater than 0.037171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9846 %
Double Excitation Contribution : 4.0154 %
||T1||/||T2|| : 4.8892
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 | | 0.624370 |
| 2 3 | 2 1 | 113 | | 0.278270 |
| 3 2 | 1 1 | 81 | | 0.624372 |
| 3 2 | 2 1 | 82 | | 0.278271 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.047737 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.047737 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.053223 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.053224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.195943
Printed all double excitations greater than 0.040077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0360 %
Double Excitation Contribution : 4.9640 %
||T1||/||T2|| : 4.3755
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 | | -0.276175 |
| 2 3 | 2 1 | 113 | | 0.623485 |
| 3 2 | 1 1 | 81 | | -0.276158 |
| 3 2 | 2 1 | 82 | | 0.623446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.060601 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.055915 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.055920 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.060606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044560
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 198002
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 81
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4076244053 11.0920243062
2 0.4348547972 11.8330009610
3 0.6628012483 18.0357394217
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.828802564708113
@@ 4 2 -112.801572172858457
@@ 4 3 -112.573625721740044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0546 %
Double Excitation Contribution (+/-): 0.2156 % / 0.7298 %
||T1||/||T2|| : 10.2362
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 | | 0.622369 |
| 2 3 | 2 1 | 113 | | 0.291326 |
| 3 2 | 1 1 | 81 | | 0.622379 |
| 3 2 | 2 1 | 82 | | 0.291330 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.020833 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.020832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.199052
Printed all double excitations greater than 0.019446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8194 %
Double Excitation Contribution (+/-): 0.2493 % / 0.9312 %
||T1||/||T2|| : 9.1491
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 | | -0.629839 |
| 2 3 | 2 1 | 113 | | -0.284586 |
| 3 2 | 1 1 | 81 | | 0.629843 |
| 3 2 | 2 1 | 82 | | 0.284586 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.025469 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.025467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198816
Printed all double excitations greater than 0.021731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4122 %
Double Excitation Contribution (+/-): 0.4272 % / 1.1606 %
||T1||/||T2|| : 7.8728
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 | | -0.288209 |
| 2 3 | 2 1 | 113 | | 0.630646 |
| 3 2 | 1 1 | 81 | | -0.288220 |
| 3 2 | 2 1 | 82 | | 0.630675 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.029656 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.027268 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.027264 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.029652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2364269700152590
Iter. 1: Coupled cluster CCSD energy : -113.2252320887201620
Iter. 2: Coupled cluster CCSD energy : -113.2329077105434436
Iter. 3: Coupled cluster CCSD energy : -113.2344590211574342
Iter. 4: Coupled cluster CCSD energy : -113.2344480896036885
Iter. 5: Coupled cluster CCSD energy : -113.2344703898803004
Iter. 6: Coupled cluster CCSD energy : -113.2344602246736400
Iter. 7: Coupled cluster CCSD energy : -113.2344578060733795
Iter. 8: Coupled cluster CCSD energy : -113.2344570210090353
Iter. 9: Coupled cluster CCSD energy : -113.2344567594353180
Iter. 10: Coupled cluster CCSD energy : -113.2344567320789963
Iter. 11: Coupled cluster CCSD energy : -113.2344566998703925
Iter. 12: Coupled cluster CCSD energy : -113.2344566964051324
CCSD energy converged to within 0.10D-07 is -113.234456696405
Final 2-norm of the CC vector function: 1.00881892D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.2364269700
Total CCSD energy: -113.2344566964
+--------------------------------------------+
! 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 0.4317425700 11.7483129526
2 0.4711666710 12.8210973107
3 0.5050823673 13.7439903544
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.802714126385595
@@ 1 2 -112.763290025433449
@@ 1 3 -112.729374329100935
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4238 %
Double Excitation Contribution : 5.5762 %
||T1||/||T2|| : 4.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.614240 |
| 2 2 | 2 1 | 277 | | -0.284919 |
| 3 3 | 1 1 | 307 | | 0.614240 |
| 3 3 | 2 1 | 308 | | 0.284919 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.061922 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.059860 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.061922 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.059860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.194344
Printed all double excitations greater than 0.047228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8791 %
Double Excitation Contribution : 6.1209 %
||T1||/||T2|| : 3.9163
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 | | 0.933101 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.065583 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.055091 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.058209 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.077491 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.058209 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.077491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.193783
Printed all double excitations greater than 0.049481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8054 %
Double Excitation Contribution : 5.1946 %
||T1||/||T2|| : 4.2721
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 | | 0.937527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058446 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.080057 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.062306 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.054080 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.054080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045583
--------------------------
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 0.3641964451 9.9102893964
2 0.3975639751 10.8182660734
3 0.4434721038 12.0674898032
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.870260251272938
@@ 1 2 -112.836892721346274
@@ 1 3 -112.790984592594882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0398 %
Double Excitation Contribution (+/-): 0.3831 % / 0.5771 %
||T1||/||T2|| : 10.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.609964 |
| 2 2 | 2 1 | 277 | | 0.298859 |
| 3 3 | 1 1 | 307 | | 0.609964 |
| 3 3 | 2 1 | 308 | | 0.298859 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.032275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8805 %
Double Excitation Contribution (+/-): 0.1702 % / 0.9492 %
||T1||/||T2|| : 9.3983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.619321 |
| 2 2 | 2 1 | 277 | | -0.294031 |
| 3 3 | 1 1 | 307 | | 0.619321 |
| 3 3 | 2 1 | 308 | | 0.294030 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.042451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6533 %
Double Excitation Contribution (+/-): 0.2624 % / 1.0843 %
||T1||/||T2|| : 8.5590
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 | | 0.907854 |
| 1 1 | 2 5 | 222 | | 0.345071 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.025173 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.033580 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.025173 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.033580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198649
Printed all double excitations greater than 0.023209
*******************************************************************************
--------------------------
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 0.3432603960 9.3405905192
2 0.5264455408 14.3253118752
3 0.5475920970 14.9007389413
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.891196300420262
@@ 2 2 -112.708011155645366
@@ 2 3 -112.686864599424865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6781 %
Double Excitation Contribution : 5.3219 %
||T1||/||T2|| : 4.2178
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 | | 0.892374 |
| 2 1 | 2 5 | 126 | | 0.317908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.076712 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.050428 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.051606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2850 %
Double Excitation Contribution : 6.7150 %
||T1||/||T2|| : 3.7272
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 | | -0.407513 |
| 2 1 | 1 5 | 125 | | -0.334712 |
| 2 1 | 2 5 | 126 | | 0.772288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.087013 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054544 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.060177 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.082045 |
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | 0.053168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5301 %
Double Excitation Contribution : 7.4699 %
||T1||/||T2|| : 3.5195
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 | | 0.760358 |
| 2 1 | 2 4 | 95 | | 0.278713 |
| 2 1 | 2 5 | 126 | | 0.473079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.061339 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.088324 |
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.060033 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.083102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054662
*******************************************************************************
--------------------------
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 0.2570376674 6.9943507244
2 0.4903608859 13.3433984671
3 0.5161155514 14.0442185662
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.977419028994035
@@ 2 2 -112.744095810528478
@@ 2 3 -112.718341144992664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0890 %
Double Excitation Contribution (+/-): 0.1554 % / 0.7557 %
||T1||/||T2|| : 10.4292
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 | | 0.876563 |
| 2 1 | 2 5 | 126 | | 0.435464 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.025925 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2112 %
Double Excitation Contribution (+/-): 0.3534 % / 1.4354 %
||T1||/||T2|| : 7.4096
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 | | -0.870521 |
| 2 1 | 2 4 | 95 | | -0.411250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036462 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.031663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4479 %
Double Excitation Contribution (+/-): 0.2339 % / 1.3181 %
||T1||/||T2|| : 7.9643
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 | | -0.433145 |
| 2 1 | 2 5 | 126 | | 0.867651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.046459 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.026497 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029036 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024916
*******************************************************************************
--------------------------
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 0.3432603960 9.3405905192
2 0.5264455408 14.3253118752
3 0.5475920970 14.9007389413
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.891196300420276
@@ 3 2 -112.708011155645366
@@ 3 3 -112.686864599424865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6781 %
Double Excitation Contribution : 5.3219 %
||T1||/||T2|| : 4.2178
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 | | 0.892374 |
| 3 1 | 2 5 | 126 | | 0.317908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.050428 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.076712 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.051606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2850 %
Double Excitation Contribution : 6.7150 %
||T1||/||T2|| : 3.7272
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 | | -0.407513 |
| 3 1 | 1 5 | 125 | | -0.334712 |
| 3 1 | 2 5 | 126 | | 0.772288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054544 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.087013 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.060177 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.082045 |
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | 0.053168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5301 %
Double Excitation Contribution : 7.4699 %
||T1||/||T2|| : 3.5195
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 | | 0.760358 |
| 3 1 | 2 4 | 95 | | 0.278713 |
| 3 1 | 2 5 | 126 | | 0.473079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083102 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.088324 |
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.060033 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.061339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192385
Printed all double excitations greater than 0.054662
*******************************************************************************
--------------------------
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 0.2570376674 6.9943507244
2 0.4903608859 13.3433984671
3 0.5161155514 14.0442185662
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.977419028994035
@@ 3 2 -112.744095810528478
@@ 3 3 -112.718341144992650
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0890 %
Double Excitation Contribution (+/-): 0.1554 % / 0.7557 %
||T1||/||T2|| : 10.4292
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 | | 0.876563 |
| 3 1 | 2 5 | 126 | | 0.435464 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.025925 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019089
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2112 %
Double Excitation Contribution (+/-): 0.3534 % / 1.4354 %
||T1||/||T2|| : 7.4096
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 | | -0.870521 |
| 3 1 | 2 4 | 95 | | -0.411250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.031663 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.036462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4479 %
Double Excitation Contribution (+/-): 0.2339 % / 1.3181 %
||T1||/||T2|| : 7.9643
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 | | -0.433145 |
| 3 1 | 2 5 | 126 | | 0.867651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.026497 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.046459 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.029036 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.028111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024916
*******************************************************************************
--------------------------
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 0.4263966877 11.6028440936
2 0.4317429133 11.7483222941
3 0.6626285565 18.0310402385
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.808060008751838
@@ 4 2 -112.802713783091960
@@ 4 3 -112.571828139939669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4491 %
Double Excitation Contribution : 4.5509 %
||T1||/||T2|| : 4.5797
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 | | 0.615158 |
| 2 3 | 2 1 | 113 | | 0.286411 |
| 3 2 | 1 1 | 81 | | -0.615158 |
| 3 2 | 2 1 | 82 | | -0.286411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.051477 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.051477 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.051477 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.051477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.195396
Printed all double excitations greater than 0.042666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2346 %
Double Excitation Contribution : 6.7654 %
||T1||/||T2|| : 3.7123
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 | | 0.610344 |
| 2 3 | 2 1 | 113 | | 0.283155 |
| 3 2 | 1 1 | 81 | | 0.610344 |
| 3 2 | 2 1 | 82 | | 0.283155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.080238 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.057096 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.057096 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.065966 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.065966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.193116
Printed all double excitations greater than 0.052021
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8879 %
Double Excitation Contribution : 6.1121 %
||T1||/||T2|| : 3.9193
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 | | -0.285308 |
| 2 3 | 2 1 | 113 | | 0.613343 |
| 3 2 | 1 1 | 81 | | -0.285306 |
| 3 2 | 2 1 | 82 | | 0.613339 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.058262 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.061015 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.061016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.193792
Printed all double excitations greater than 0.049445
*******************************************************************************
--------------------------
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 0.3975625667 10.8182277509
2 0.4202618709 11.4359072366
3 0.6594596340 17.9448094706
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.836894129671677
@@ 4 2 -112.814194825550189
@@ 4 3 -112.574997062447736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8805 %
Double Excitation Contribution (+/-): 0.1702 % / 0.9494 %
||T1||/||T2|| : 9.3980
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 | | 0.619313 |
| 2 3 | 2 1 | 113 | | 0.294050 |
| 3 2 | 1 1 | 81 | | 0.619312 |
| 3 2 | 2 1 | 82 | | 0.294050 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.024482 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.024482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021162
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2165 %
Double Excitation Contribution (+/-): 0.1902 % / 1.5933 %
||T1||/||T2|| : 7.4209
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 | | -0.624179 |
| 2 3 | 2 1 | 113 | | -0.289298 |
| 3 2 | 1 1 | 81 | | 0.624179 |
| 3 2 | 2 1 | 82 | | 0.289298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.041135 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.031795 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.031795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198208
Printed all double excitations greater than 0.026710
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2026 %
Double Excitation Contribution (+/-): 0.2944 % / 1.5030 %
||T1||/||T2|| : 7.3916
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 | | -0.291677 |
| 2 3 | 2 1 | 113 | | 0.627415 |
| 3 2 | 1 1 | 81 | | -0.291686 |
| 3 2 | 2 1 | 82 | | 0.627432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.027822 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.027822 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.030673 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.030672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.198194
Printed all double excitations greater than 0.026813
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 337
Number of t2 amplitudes : 118408
Total number of amplitudes in ccsd : 118745
Iter. 1: Coupled cluster RSTAR energy : -113.2344566964051324
Iter. 1: Coupled cluster CC3 energy : -113.2534087295219365
Iter. 2: Coupled cluster CC3 energy : -113.2524434303453233
Iter. 3: Coupled cluster CC3 energy : -113.2529604328452706
Iter. 4: Coupled cluster CC3 energy : -113.2531215173438284
Iter. 5: Coupled cluster CC3 energy : -113.2531044206880040
Iter. 6: Coupled cluster CC3 energy : -113.2531077180342862
Iter. 7: Coupled cluster CC3 energy : -113.2531084147501019
Iter. 8: Coupled cluster CC3 energy : -113.2531084172107398
CC3 energy converged to within 0.10D-07 is -113.253108417211
Final 2-norm of the CC vector function: 4.14038308D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.2344566964
Total CC3 energy: -113.2531084172
+--------------------------------------------+
! 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= 0.505082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4298002365 11.6954593697
2 0.4624078445 12.5827575191
3 0.4979934079 13.5510899553
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.823308180681806
@@ 1 2 -112.790700572685523
@@ 1 3 -112.755115009351670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9932 %
Double Excitation Contribution : 7.0068 %
||T1||/||T2|| : 3.6431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.610824 |
| 2 2 | 2 1 | 277 | | -0.279377 |
| 3 3 | 1 1 | 307 | | 0.610824 |
| 3 3 | 2 1 | 308 | | 0.279377 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070921 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067811 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070921 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067811 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056627 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192866
Printed all double excitations greater than 0.052941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1800 %
Double Excitation Contribution : 7.8200 %
||T1||/||T2|| : 3.4333
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 | | 0.929226 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077237 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058715 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067430 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090740 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067430 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4985 %
Double Excitation Contribution : 6.5015 %
||T1||/||T2|| : 3.7922
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 | | 0.936039 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065367 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086597 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.064008 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.064037 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.064037 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.053895 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050996
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= 0.497993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429817 11.695925
2 0.462434 12.583467
3 0.498012 13.551593
Converged root to diff. -0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.755096504528922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9960 %
Double Excitation Contribution : 7.0040 %
||T1||/||T2|| : 3.6438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.610832 |
| 2 2 | 2 1 | 277 | | -0.279387 |
| 3 3 | 1 1 | 307 | | 0.610832 |
| 3 3 | 2 1 | 308 | | 0.279387 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070903 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067795 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070903 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067795 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056618 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192869
Printed all double excitations greater than 0.052930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1800 %
Double Excitation Contribution : 7.8200 %
||T1||/||T2|| : 3.4333
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 | | 0.929227 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077237 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058720 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067429 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090740 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067429 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4985 %
Double Excitation Contribution : 6.5015 %
||T1||/||T2|| : 3.7922
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 | | 0.936041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.065365 |
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.086597 |
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.064009 |
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.064037 |
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.064037 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | 0.053894 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.053894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.193389
Printed all double excitations greater than 0.050996
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= 0.462434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429899 11.698147
2 0.462612 12.588301
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= 0.462612
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429899 11.698140
2 0.462611 12.588283
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.790497498291927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0183 %
Double Excitation Contribution : 6.9817 %
||T1||/||T2|| : 3.6501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.610892 |
| 2 2 | 2 1 | 277 | | -0.279469 |
| 3 3 | 1 1 | 307 | | 0.610892 |
| 3 3 | 2 1 | 308 | | 0.279469 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070749 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067660 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070749 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067660 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056478 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2093 %
Double Excitation Contribution : 7.7907 %
||T1||/||T2|| : 3.4403
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 | | 0.929299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.077002 |
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.058635 |
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067287 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.090524 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067287 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.090524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.192051
Printed all double excitations greater than 0.055823
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.429899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.429974 11.700178
Converged root to diff. -0.000075 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.823134783730069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0377 %
Double Excitation Contribution : 6.9623 %
||T1||/||T2|| : 3.6556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.610947 |
| 2 2 | 2 1 | 277 | | -0.279535 |
| 3 3 | 1 1 | 307 | | 0.610947 |
| 3 3 | 2 1 | 308 | | 0.279535 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.070620 |
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.067552 |
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.070620 |
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | -0.067552 |
| 2 2 1 1 | 2 1 5 5 | 126 125 | 64953 | -0.056341 |
| 3 3 1 1 | 2 1 5 5 | 126 125 | 90604 | 0.056341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.192912
Printed all double excitations greater than 0.052772
--------------------------
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= 0.443472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3666535040 9.9771493700
2 0.3986399277 10.8475442338
3 0.4355618873 11.8522418624
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.886454913185730
@@ 1 2 -112.854468489520244
@@ 1 3 -112.817546529914210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8137 %
Double Excitation Contribution (+/-): 0.5096 % / 0.6767 %
||T1||/||T2|| : 9.1267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.610861 |
| 2 2 | 2 1 | 277 | | 0.295281 |
| 3 3 | 1 1 | 307 | | 0.610861 |
| 3 3 | 2 1 | 308 | | 0.295281 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6030 %
Double Excitation Contribution (+/-): 0.1991 % / 1.1979 %
||T1||/||T2|| : 8.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.619976 |
| 2 2 | 2 1 | 277 | | -0.290205 |
| 3 3 | 1 1 | 307 | | 0.619976 |
| 3 3 | 2 1 | 308 | | 0.290205 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051295 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024245 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2716 %
Double Excitation Contribution (+/-): 0.3332 % / 1.3953 %
||T1||/||T2|| : 7.5403
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 | | 0.913435 |
| 1 1 | 2 5 | 222 | | 0.325359 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029143 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039301 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029143 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039301 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.026321 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.026321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026294
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= 0.435562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366645 9.976905
2 0.398634 10.847379
3 0.435582 11.852778
Converged root to diff. -0.000020 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.817526841289350
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8137 %
Double Excitation Contribution (+/-): 0.5096 % / 0.6767 %
||T1||/||T2|| : 9.1268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.610862 |
| 2 2 | 2 1 | 277 | | 0.295281 |
| 3 3 | 1 1 | 307 | | 0.610862 |
| 3 3 | 2 1 | 308 | | 0.295281 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.198810
Printed all double excitations greater than 0.021783
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6030 %
Double Excitation Contribution (+/-): 0.1991 % / 1.1979 %
||T1||/||T2|| : 8.4012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.619976 |
| 2 2 | 2 1 | 277 | | -0.290205 |
| 3 3 | 1 1 | 307 | | 0.619976 |
| 3 3 | 2 1 | 308 | | 0.290205 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051295 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024245 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198598
Printed all double excitations greater than 0.023639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2716 %
Double Excitation Contribution (+/-): 0.3331 % / 1.3953 %
||T1||/||T2|| : 7.5403
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 | | 0.913436 |
| 1 1 | 2 5 | 222 | | 0.325361 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029143 |
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.039301 |
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029143 |
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.039301 |
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.026321 |
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.026321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.198264
Printed all double excitations greater than 0.026294
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= 0.398634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366666 9.977479
2 0.398678 10.848576
Converged root to diff. -0.000044 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.854430555002509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8177 %
Double Excitation Contribution (+/-): 0.5069 % / 0.6754 %
||T1||/||T2|| : 9.1422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.610863 |
| 2 2 | 2 1 | 277 | | 0.295324 |
| 3 3 | 1 1 | 307 | | 0.610863 |
| 3 3 | 2 1 | 308 | | 0.295324 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6079 %
Double Excitation Contribution (+/-): 0.1987 % / 1.1935 %
||T1||/||T2|| : 8.4162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | -0.619988 |
| 2 2 | 2 1 | 277 | | -0.290237 |
| 3 3 | 1 1 | 307 | | 0.619988 |
| 3 3 | 2 1 | 308 | | 0.290237 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051114 |
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.024165 |
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.024165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023598
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.366666
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.366679 9.977844
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.886429396564125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8200 %
Double Excitation Contribution (+/-): 0.5054 % / 0.6746 %
||T1||/||T2|| : 9.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 276 | | 0.610868 |
| 2 2 | 2 1 | 277 | | 0.295347 |
| 3 3 | 1 1 | 307 | | 0.610868 |
| 3 3 | 2 1 | 308 | | 0.295347 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.039365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021725
*******************************************************************************
--------------------------
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= 0.547592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3387614256 9.2181673065
2 0.5180893847 14.0979293020
3 0.5406632355 14.7121950289
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.914346991647875
@@ 2 2 -112.735019032518409
@@ 2 3 -112.712445181727944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1875 %
Double Excitation Contribution : 6.8125 %
||T1||/||T2|| : 3.6985
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 | | 0.891137 |
| 2 1 | 2 5 | 126 | | 0.303800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092687 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052285 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054551 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059267 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053722 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3351 %
Double Excitation Contribution : 9.6649 %
||T1||/||T2|| : 3.0572
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 | | -0.419557 |
| 2 1 | 2 4 | 95 | | -0.191903 |
| 2 1 | 1 5 | 125 | | -0.310216 |
| 2 1 | 2 5 | 126 | | 0.756319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116525 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067533 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072729 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.190090
Printed all double excitations greater than 0.062177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2445 %
Double Excitation Contribution : 11.7555 %
||T1||/||T2|| : 2.7398
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 | | 0.723578 |
| 2 1 | 2 4 | 95 | | 0.273971 |
| 2 1 | 2 5 | 126 | | 0.489052 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083796 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122269 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.070706 |
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.080494 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.109190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187877
Printed all double excitations greater than 0.068573
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= 0.540663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338785 9.218814
2 0.518119 14.098732
3 0.540685 14.712792
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.712423248697021
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1881 %
Double Excitation Contribution : 6.8119 %
||T1||/||T2|| : 3.6987
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 | | 0.891122 |
| 2 1 | 2 5 | 126 | | 0.303829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092685 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052284 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054552 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059255 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053715 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193068
Printed all double excitations greater than 0.052199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3409 %
Double Excitation Contribution : 9.6591 %
||T1||/||T2|| : 3.0582
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 | | -0.419650 |
| 2 1 | 2 4 | 95 | | -0.191958 |
| 2 1 | 1 5 | 125 | | -0.310279 |
| 2 1 | 2 5 | 126 | | 0.756267 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116494 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067513 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072696 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.190096
Printed all double excitations greater than 0.062158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2572 %
Double Excitation Contribution : 11.7428 %
||T1||/||T2|| : 2.7415
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 | | 0.723590 |
| 2 1 | 2 4 | 95 | | 0.273947 |
| 2 1 | 2 5 | 126 | | 0.489184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.083693 |
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.122195 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.070655 |
| 2 1 1 1 | 15 23 5 4 | 139 188 | 42401 | 0.080462 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.109081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187891
Printed all double excitations greater than 0.068536
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= 0.518119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338871 9.221138
2 0.518210 14.101224
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.734897962192477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2008 %
Double Excitation Contribution : 6.7992 %
||T1||/||T2|| : 3.7024
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 | | 0.891129 |
| 2 1 | 2 5 | 126 | | 0.303940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.092576 |
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.052215 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054489 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.059177 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053608 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193081
Printed all double excitations greater than 0.052151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3684 %
Double Excitation Contribution : 9.6316 %
||T1||/||T2|| : 3.0631
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 | | -0.419824 |
| 2 1 | 2 4 | 95 | | -0.192086 |
| 2 1 | 1 5 | 125 | | -0.310537 |
| 2 1 | 2 5 | 126 | | 0.756211 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.116277 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.067385 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | 0.072536 |
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.093616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.190125
Printed all double excitations greater than 0.062070
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339486 9.237893
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339485 9.237846
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.913623823960748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2824 %
Double Excitation Contribution : 6.7176 %
||T1||/||T2|| : 3.7264
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 | | 0.891146 |
| 2 1 | 2 5 | 126 | | 0.304652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.091828 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.054092 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.058652 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.053023 |
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | 0.056200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193166
Printed all double excitations greater than 0.051837
*******************************************************************************
--------------------------
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= 0.516116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2543054126 6.9200022902
2 0.4879427420 13.2775974242
3 0.5087099548 13.8427020317
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.998803004562930
@@ 2 2 -112.765165675242642
@@ 2 3 -112.744398462405016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8413 %
Double Excitation Contribution (+/-): 0.1942 % / 0.9646 %
||T1||/||T2|| : 9.2359
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 | | 0.879558 |
| 2 1 | 2 5 | 126 | | 0.428140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032151 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023286 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2172 %
Double Excitation Contribution (+/-): 0.5512 % / 2.2316 %
||T1||/||T2|| : 5.9105
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 | | -0.865929 |
| 2 1 | 2 4 | 95 | | -0.409109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035140 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049886 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039317 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9953 %
Double Excitation Contribution (+/-): 0.2935 % / 1.7112 %
||T1||/||T2|| : 6.9917
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 | | -0.425680 |
| 2 1 | 2 5 | 126 | | 0.871782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.057095 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031482 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033503 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
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= 0.508710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254324 6.920510
2 0.487949 13.277761
3 0.508725 13.843122
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.744383044357903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8413 %
Double Excitation Contribution (+/-): 0.1942 % / 0.9645 %
||T1||/||T2|| : 9.2360
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 | | 0.879552 |
| 2 1 | 2 5 | 126 | | 0.428154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032152 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023286 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2199 %
Double Excitation Contribution (+/-): 0.5506 % / 2.2295 %
||T1||/||T2|| : 5.9136
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 | | -0.865948 |
| 2 1 | 2 4 | 95 | | -0.409122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.035104 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049844 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039299 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9954 %
Double Excitation Contribution (+/-): 0.2935 % / 1.7111 %
||T1||/||T2|| : 6.9918
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 | | -0.425690 |
| 2 1 | 2 5 | 126 | | 0.871782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.057094 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.031481 |
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033504 |
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
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= 0.487949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254399 6.922551
2 0.487963 13.278147
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.765145468542386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8427 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9633 %
||T1||/||T2|| : 9.2418
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 | | 0.879553 |
| 2 1 | 2 5 | 126 | | 0.428166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.032122 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.023259 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023638 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2306 %
Double Excitation Contribution (+/-): 0.5482 % / 2.2212 %
||T1||/||T2|| : 5.9253
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 | | -0.866006 |
| 2 1 | 2 4 | 95 | | -0.409148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.034966 |
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.049684 |
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.039192 |
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.042028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033283
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255113 6.941985
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255112 6.941947
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.997996551913872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8582 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9499 %
||T1||/||T2|| : 9.3049
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 | | 0.879333 |
| 2 1 | 2 5 | 126 | | 0.428723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.031771 |
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.022968 |
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023377 |
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.023314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021371
*******************************************************************************
--------------------------
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= 0.547592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3387614256 9.2181673065
2 0.5180893847 14.0979293020
3 0.5406632355 14.7121950289
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.914346991647889
@@ 3 2 -112.735019032518039
@@ 3 3 -112.712445181727801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1875 %
Double Excitation Contribution : 6.8125 %
||T1||/||T2|| : 3.6985
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 | | 0.891137 |
| 3 1 | 2 5 | 126 | | 0.303800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059267 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054551 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092687 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052285 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053722 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193067
Printed all double excitations greater than 0.052201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3351 %
Double Excitation Contribution : 9.6649 %
||T1||/||T2|| : 3.0572
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 | | -0.419557 |
| 3 1 | 2 4 | 95 | | -0.191903 |
| 3 1 | 1 5 | 125 | | -0.310216 |
| 3 1 | 2 5 | 126 | | 0.756319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067533 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116525 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072729 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.190090
Printed all double excitations greater than 0.062177
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2445 %
Double Excitation Contribution : 11.7555 %
||T1||/||T2|| : 2.7398
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 | | 0.723578 |
| 3 1 | 2 4 | 95 | | 0.273971 |
| 3 1 | 2 5 | 126 | | 0.489052 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.109190 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.070706 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122269 |
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.080494 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.083796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187877
Printed all double excitations greater than 0.068573
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= 0.540663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338785 9.218814
2 0.518119 14.098732
3 0.540685 14.712792
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.712423248696879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1881 %
Double Excitation Contribution : 6.8119 %
||T1||/||T2|| : 3.6987
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 | | 0.891122 |
| 3 1 | 2 5 | 126 | | 0.303829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059255 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054552 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092685 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052284 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053715 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193068
Printed all double excitations greater than 0.052199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3409 %
Double Excitation Contribution : 9.6591 %
||T1||/||T2|| : 3.0582
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 | | -0.419650 |
| 3 1 | 2 4 | 95 | | -0.191958 |
| 3 1 | 1 5 | 125 | | -0.310279 |
| 3 1 | 2 5 | 126 | | 0.756267 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067513 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116494 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072696 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.190096
Printed all double excitations greater than 0.062158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2572 %
Double Excitation Contribution : 11.7428 %
||T1||/||T2|| : 2.7415
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 | | 0.723590 |
| 3 1 | 2 4 | 95 | | 0.273947 |
| 3 1 | 2 5 | 126 | | 0.489184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.109081 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.070655 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.122195 |
| 4 1 2 1 | 15 23 1 4 | 170 188 | 42432 | 0.080462 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.083693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.187891
Printed all double excitations greater than 0.068536
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= 0.518119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.338871 9.221138
2 0.518210 14.101224
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.734897962192122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2008 %
Double Excitation Contribution : 6.7992 %
||T1||/||T2|| : 3.7024
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 | | 0.891129 |
| 3 1 | 2 5 | 126 | | 0.303940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.059177 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054489 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.092576 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.052215 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053608 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.193081
Printed all double excitations greater than 0.052151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3684 %
Double Excitation Contribution : 9.6316 %
||T1||/||T2|| : 3.0631
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 | | -0.419824 |
| 3 1 | 2 4 | 95 | | -0.192086 |
| 3 1 | 1 5 | 125 | | -0.310537 |
| 3 1 | 2 5 | 126 | | 0.756211 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.067385 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.116277 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | 0.072536 |
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.093616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.190125
Printed all double excitations greater than 0.062070
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.338871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339486 9.237893
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.339486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.339485 9.237846
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.913623823960762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2824 %
Double Excitation Contribution : 6.7176 %
||T1||/||T2|| : 3.7264
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 | | 0.891146 |
| 3 1 | 2 5 | 126 | | 0.304652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.058652 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.054092 |
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.091828 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.053023 |
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | 0.056200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.193166
Printed all double excitations greater than 0.051837
*******************************************************************************
--------------------------
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= 0.516116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2543054126 6.9200022902
2 0.4879427420 13.2775974242
3 0.5087099548 13.8427020317
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.998803004562944
@@ 3 2 -112.765165675242656
@@ 3 3 -112.744398462404575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8413 %
Double Excitation Contribution (+/-): 0.1942 % / 0.9646 %
||T1||/||T2|| : 9.2359
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 | | 0.879558 |
| 3 1 | 2 5 | 126 | | 0.428140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032151 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023286 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2172 %
Double Excitation Contribution (+/-): 0.5512 % / 2.2316 %
||T1||/||T2|| : 5.9105
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 | | -0.865929 |
| 3 1 | 2 4 | 95 | | -0.409109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042191 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039317 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049886 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9953 %
Double Excitation Contribution (+/-): 0.2935 % / 1.7112 %
||T1||/||T2|| : 6.9917
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 | | -0.425680 |
| 3 1 | 2 5 | 126 | | 0.871782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031482 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.057095 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033503 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
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= 0.508710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254324 6.920510
2 0.487949 13.277761
3 0.508725 13.843122
Converged root to diff. -0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.744383044357463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8413 %
Double Excitation Contribution (+/-): 0.1942 % / 0.9645 %
||T1||/||T2|| : 9.2360
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 | | 0.879552 |
| 3 1 | 2 5 | 126 | | 0.428154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032152 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023286 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023668 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2199 %
Double Excitation Contribution (+/-): 0.5506 % / 2.2295 %
||T1||/||T2|| : 5.9136
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 | | -0.865948 |
| 3 1 | 2 4 | 95 | | -0.409122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042157 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039299 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049844 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.035104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197200
Printed all double excitations greater than 0.033347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9954 %
Double Excitation Contribution (+/-): 0.2935 % / 1.7111 %
||T1||/||T2|| : 6.9918
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 | | -0.425690 |
| 3 1 | 2 5 | 126 | | 0.871782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.031481 |
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.057094 |
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.033504 |
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028317
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= 0.487949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254399 6.922551
2 0.487963 13.278147
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.765145468542400
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8427 %
Double Excitation Contribution (+/-): 0.1940 % / 0.9633 %
||T1||/||T2|| : 9.2418
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 | | 0.879553 |
| 3 1 | 2 5 | 126 | | 0.428166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.032122 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.023259 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023638 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2306 %
Double Excitation Contribution (+/-): 0.5482 % / 2.2212 %
||T1||/||T2|| : 5.9253
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 | | -0.866006 |
| 3 1 | 2 4 | 95 | | -0.409148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.042028 |
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.039192 |
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.049684 |
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.034966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.197211
Printed all double excitations greater than 0.033283
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255113 6.941985
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255112 6.941947
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.997996551913872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8582 %
Double Excitation Contribution (+/-): 0.1919 % / 0.9499 %
||T1||/||T2|| : 9.3049
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 | | 0.879333 |
| 3 1 | 2 5 | 126 | | 0.428723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.031771 |
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.022968 |
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023377 |
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.023314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021371
*******************************************************************************
--------------------------
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= 0.662629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4250484414 11.5661564477
2 0.4294098218 11.6848356436
3 0.6595275200 17.9466567445
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.828059975775204
@@ 4 2 -112.823698595446118
@@ 4 3 -112.593580897183699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1637 %
Double Excitation Contribution : 5.8363 %
||T1||/||T2|| : 4.0167
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 | | 0.612108 |
| 2 3 | 2 1 | 113 | | 0.281678 |
| 3 2 | 1 1 | 81 | | -0.612108 |
| 3 2 | 2 1 | 82 | | -0.281678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.062689 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062689 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062689 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.062689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2307 %
Double Excitation Contribution : 8.7693 %
||T1||/||T2|| : 3.2254
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 | | 0.605050 |
| 2 3 | 2 1 | 113 | | 0.276535 |
| 3 2 | 1 1 | 81 | | 0.605050 |
| 3 2 | 2 1 | 82 | | 0.276535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104463 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065734 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065734 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076245 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9050 %
Double Excitation Contribution : 9.0950 %
||T1||/||T2|| : 3.1615
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 | | -0.289533 |
| 2 3 | 2 1 | 113 | | 0.597139 |
| 3 2 | 1 1 | 81 | | -0.289531 |
| 3 2 | 2 1 | 82 | | 0.597135 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.062260 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.062260 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.074340 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.074209 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.060697 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.060697 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.074209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.190688
Printed all double excitations greater than 0.060316
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= 0.659528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425053 11.566285
2 0.429417 11.685034
3 0.659532 17.946777
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 -112.593576493734687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1637 %
Double Excitation Contribution : 5.8363 %
||T1||/||T2|| : 4.0167
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 | | 0.612108 |
| 2 3 | 2 1 | 113 | | 0.281678 |
| 3 2 | 1 1 | 81 | | -0.612108 |
| 3 2 | 2 1 | 82 | | -0.281678 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.062689 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062689 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.062689 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.062689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2308 %
Double Excitation Contribution : 8.7692 %
||T1||/||T2|| : 3.2254
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 | | 0.605050 |
| 2 3 | 2 1 | 113 | | 0.276534 |
| 3 2 | 1 1 | 81 | | 0.605050 |
| 3 2 | 2 1 | 82 | | 0.276534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.104463 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.065734 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.065734 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.076245 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.076245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059226
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9078 %
Double Excitation Contribution : 9.0922 %
||T1||/||T2|| : 3.1620
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 | | -0.289528 |
| 2 3 | 2 1 | 113 | | 0.597153 |
| 3 2 | 1 1 | 81 | | -0.289527 |
| 3 2 | 2 1 | 82 | | 0.597149 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | 0.062251 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.062250 |
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | 0.074334 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.074191 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.060681 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.060681 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.074191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.190691
Printed all double excitations greater than 0.060306
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= 0.429417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425436 11.576691
2 0.429975 11.700217
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= 0.429975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425435 11.576670
2 0.429974 11.700186
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.823134477309665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2847 %
Double Excitation Contribution : 5.7153 %
||T1||/||T2|| : 4.0616
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 | | 0.612486 |
| 2 3 | 2 1 | 113 | | 0.282001 |
| 3 2 | 1 1 | 81 | | -0.612486 |
| 3 2 | 2 1 | 82 | | -0.282001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.061563 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061563 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.061563 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.061563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194201
Printed all double excitations greater than 0.047813
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4320 %
Double Excitation Contribution : 8.5680 %
||T1||/||T2|| : 3.2667
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 | | 0.605651 |
| 2 3 | 2 1 | 113 | | 0.277115 |
| 3 2 | 1 1 | 81 | | 0.605651 |
| 3 2 | 2 1 | 82 | | 0.277115 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.101913 |
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.064880 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.064880 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.075150 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.075150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191240
Printed all double excitations greater than 0.058542
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425441 11.576838
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.827667437800343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2847 %
Double Excitation Contribution : 5.7153 %
||T1||/||T2|| : 4.0616
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 | | 0.612486 |
| 2 3 | 2 1 | 113 | | 0.282001 |
| 3 2 | 1 1 | 81 | | -0.612486 |
| 3 2 | 2 1 | 82 | | -0.282001 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.061563 |
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.061563 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.061563 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.061563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.194201
Printed all double excitations greater than 0.047813
*******************************************************************************
--------------------------
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= 0.659460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3984528018 10.8424522797
2 0.4180409949 11.3754741272
3 0.6570374148 17.8788975353
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.854655615398215
@@ 4 2 -112.835067422331491
@@ 4 3 -112.596071002378977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5763 %
Double Excitation Contribution (+/-): 0.2012 % / 1.2224 %
||T1||/||T2|| : 8.3211
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 | | 0.619965 |
| 2 3 | 2 1 | 113 | | 0.289913 |
| 3 2 | 1 1 | 81 | | 0.619965 |
| 3 2 | 2 1 | 82 | | 0.289913 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030160 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6172 %
Double Excitation Contribution (+/-): 0.2327 % / 2.1501 %
||T1||/||T2|| : 6.4006
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 | | -0.623704 |
| 2 3 | 2 1 | 113 | | -0.284533 |
| 3 2 | 1 1 | 81 | | 0.623704 |
| 3 2 | 2 1 | 82 | | 0.284533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055179 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037570 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4090 %
Double Excitation Contribution (+/-): 0.4085 % / 2.1826 %
||T1||/||T2|| : 6.1315
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 | | -0.291396 |
| 2 3 | 2 1 | 113 | | 0.624304 |
| 3 2 | 1 1 | 81 | | -0.291403 |
| 3 2 | 2 1 | 82 | | 0.624317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034273 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034275 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037314 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034479 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034478 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032193
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= 0.657037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398450 10.842386
2 0.418040 11.375449
3 0.657030 17.878688
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.596078696606895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5763 %
Double Excitation Contribution (+/-): 0.2012 % / 1.2224 %
||T1||/||T2|| : 8.3211
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 | | 0.619963 |
| 2 3 | 2 1 | 113 | | 0.289916 |
| 3 2 | 1 1 | 81 | | 0.619963 |
| 3 2 | 2 1 | 82 | | 0.289916 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.030160 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.030160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198571
Printed all double excitations greater than 0.023864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6172 %
Double Excitation Contribution (+/-): 0.2327 % / 2.1501 %
||T1||/||T2|| : 6.4006
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 | | -0.623704 |
| 2 3 | 2 1 | 113 | | -0.284533 |
| 3 2 | 1 1 | 81 | | 0.623704 |
| 3 2 | 2 1 | 82 | | 0.284533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.055179 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.037570 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.037570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4090 %
Double Excitation Contribution (+/-): 0.4085 % / 2.1826 %
||T1||/||T2|| : 6.1315
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 | | -0.291397 |
| 2 3 | 2 1 | 113 | | 0.624304 |
| 3 2 | 1 1 | 81 | | -0.291403 |
| 3 2 | 2 1 | 82 | | 0.624316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.034273 |
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.034275 |
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.037314 |
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.034479 |
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.034478 |
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.037314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032193
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= 0.418040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398661 10.848110
2 0.418603 11.390756
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= 0.418603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398661 10.848122
2 0.418603 11.390760
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.834505671171740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6058 %
Double Excitation Contribution (+/-): 0.1989 % / 1.1953 %
||T1||/||T2|| : 8.4100
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 | | 0.619993 |
| 2 3 | 2 1 | 113 | | 0.290204 |
| 3 2 | 1 1 | 81 | | 0.619993 |
| 3 2 | 2 1 | 82 | | 0.290205 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029568 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6809 %
Double Excitation Contribution (+/-): 0.2293 % / 2.0898 %
||T1||/||T2|| : 6.4900
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 | | -0.623820 |
| 2 3 | 2 1 | 113 | | -0.284950 |
| 3 2 | 1 1 | 81 | | 0.623820 |
| 3 2 | 2 1 | 82 | | 0.284950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.053638 |
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.036926 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.036926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197667
Printed all double excitations greater than 0.030457
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.398661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.398680 10.848625
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.854428790457860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6076 %
Double Excitation Contribution (+/-): 0.1987 % / 1.1937 %
||T1||/||T2|| : 8.4154
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 | | 0.619998 |
| 2 3 | 2 1 | 113 | | 0.290218 |
| 3 2 | 1 1 | 81 | | 0.619998 |
| 3 2 | 2 1 | 82 | | 0.290218 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.029536 |
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.029536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198603
Printed all double excitations greater than 0.023600
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7850474461
Total MP2 energy: -113.2302030310
Total CC2 energy: -113.2364269700
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4467882 | 12.15773 | 98058.684 | 96.64 |
| ^1A1 | 2 | 0.4707593 | 12.81001 | 103319.729 | 95.70 |
| ^1A1 | 3 | 0.5063720 | 13.77908 | 111135.807 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3758901 | 10.22849 | 82498.338 | 99.16 |
| ^3A1 | 2 | 0.4076228 | 11.09198 | 89462.856 | 99.05 |
| ^3A1 | 3 | 0.4426807 | 12.04595 | 97157.176 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3455402 | 9.40263 | 75837.314 | 96.24 |
| ^1B1 | 2 | 0.5271253 | 14.34381 | 115690.627 | 95.44 |
| ^1B1 | 3 | 0.5452694 | 14.83754 | 119672.808 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2588724 | 7.04428 | 56815.918 | 99.32 |
| ^3B1 | 2 | 0.4879200 | 13.27698 | 107086.068 | 98.23 |
| ^3B1 | 3 | 0.5175756 | 14.08395 | 113594.715 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3455402 | 9.40263 | 75837.314 | 96.24 |
| ^1B2 | 2 | 0.5271253 | 14.34381 | 115690.627 | 95.44 |
| ^1B2 | 3 | 0.5452694 | 14.83754 | 119672.808 | 94.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2588724 | 7.04428 | 56815.918 | 99.32 |
| ^3B2 | 2 | 0.4879200 | 13.27698 | 107086.068 | 98.23 |
| ^3B2 | 3 | 0.5175756 | 14.08395 | 113594.715 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4355883 | 11.85296 | 95600.576 | 96.55 |
| ^1A2 | 2 | 0.4467884 | 12.15773 | 98058.727 | 95.98 |
| ^1A2 | 3 | 0.6657661 | 18.11642 | 146118.770 | 95.04 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4076244 | 11.09202 | 89463.215 | 99.05 |
| ^3A2 | 2 | 0.4348548 | 11.83300 | 95439.595 | 98.82 |
| ^3A2 | 3 | 0.6628012 | 18.03574 | 145468.058 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7896387261
2 ^1A1 -112.7656676427
3 ^1A1 -112.7300549707
1 ^3A1 -112.8605368790
2 ^3A1 -112.8288042022
3 ^3A1 -112.7937462998
1 ^1B1 -112.8908867394
2 ^1B1 -112.7093016825
3 ^1B1 -112.6911575319
1 ^3B1 -112.9775545992
2 ^3B1 -112.7485069378
3 ^3B1 -112.7188513600
1 ^1B2 -112.8908867394
2 ^1B2 -112.7093016825
3 ^1B2 -112.6911575319
1 ^3B2 -112.9775545992
2 ^3B2 -112.7485069378
3 ^3B2 -112.7188513600
1 ^1A2 -112.8008386923
2 ^1A2 -112.7896385304
3 ^1A2 -112.5706608621
1 ^3A2 -112.8288025647
2 ^3A2 -112.8015721729
3 ^3A2 -112.5736257217
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.2364269700
Total CCSD energy: -113.2344566964
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4317426 | 11.74831 | 94756.541 | 94.42 |
| ^1A1 | 2 | 0.4711667 | 12.82110 | 103409.130 | 93.88 |
| ^1A1 | 3 | 0.5050824 | 13.74399 | 110852.765 | 94.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3641964 | 9.91029 | 79931.880 | 99.04 |
| ^3A1 | 2 | 0.3975640 | 10.81827 | 87255.206 | 98.88 |
| ^3A1 | 3 | 0.4434721 | 12.06749 | 97330.876 | 98.65 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3432604 | 9.34059 | 75336.948 | 94.68 |
| ^1B1 | 2 | 0.5264455 | 14.32531 | 115541.440 | 93.29 |
| ^1B1 | 3 | 0.5475921 | 14.90074 | 120182.573 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2570377 | 6.99435 | 56413.247 | 99.09 |
| ^3B1 | 2 | 0.4903609 | 13.34340 | 107621.774 | 98.21 |
| ^3B1 | 3 | 0.5161156 | 14.04422 | 113274.269 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3432604 | 9.34059 | 75336.948 | 94.68 |
| ^1B2 | 2 | 0.5264455 | 14.32531 | 115541.440 | 93.29 |
| ^1B2 | 3 | 0.5475921 | 14.90074 | 120182.573 | 92.53 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2570377 | 6.99435 | 56413.247 | 99.09 |
| ^3B2 | 2 | 0.4903609 | 13.34340 | 107621.774 | 98.21 |
| ^3B2 | 3 | 0.5161156 | 14.04422 | 113274.269 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4263967 | 11.60284 | 93583.255 | 95.45 |
| ^1A2 | 2 | 0.4317429 | 11.74832 | 94756.616 | 93.23 |
| ^1A2 | 3 | 0.6626286 | 18.03104 | 145430.157 | 93.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3975626 | 10.81823 | 87254.897 | 98.88 |
| ^3A2 | 2 | 0.4202619 | 11.43591 | 92236.818 | 98.22 |
| ^3A2 | 3 | 0.6594596 | 17.94481 | 144734.659 | 98.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8027141264
2 ^1A1 -112.7632900254
3 ^1A1 -112.7293743291
1 ^3A1 -112.8702602513
2 ^3A1 -112.8368927213
3 ^3A1 -112.7909845926
1 ^1B1 -112.8911963004
2 ^1B1 -112.7080111556
3 ^1B1 -112.6868645994
1 ^3B1 -112.9774190290
2 ^3B1 -112.7440958105
3 ^3B1 -112.7183411450
1 ^1B2 -112.8911963004
2 ^1B2 -112.7080111556
3 ^1B2 -112.6868645994
1 ^3B2 -112.9774190290
2 ^3B2 -112.7440958105
3 ^3B2 -112.7183411450
1 ^1A2 -112.8080600088
2 ^1A2 -112.8027137831
3 ^1A2 -112.5718281399
1 ^3A2 -112.8368941297
2 ^3A2 -112.8141948256
3 ^3A2 -112.5749970624
Total SCF energy: -112.7850474461
Total RSTAR energy: -113.2344566964
Total CC3 energy: -113.2531084172
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4299736 | 11.70018 | 94368.304 | 93.04 |
| ^1A1 | 2 | 0.4626109 | 12.58828 | 101531.360 | 92.21 |
| ^1A1 | 3 | 0.4980119 | 13.55159 | 109300.980 | 93.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3666790 | 9.97784 | 80476.742 | 98.82 |
| ^3A1 | 2 | 0.3986779 | 10.84858 | 87499.676 | 98.61 |
| ^3A1 | 3 | 0.4355816 | 11.85278 | 95599.105 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3394846 | 9.23785 | 74508.255 | 93.28 |
| ^1B1 | 2 | 0.5182105 | 14.10122 | 113734.048 | 90.37 |
| ^1B1 | 3 | 0.5406852 | 14.71279 | 118666.677 | 88.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2551119 | 6.94195 | 55990.582 | 98.86 |
| ^3B1 | 2 | 0.4879629 | 13.27815 | 107095.487 | 97.23 |
| ^3B1 | 3 | 0.5087254 | 13.84312 | 111652.313 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3394846 | 9.23785 | 74508.255 | 93.28 |
| ^1B2 | 2 | 0.5182105 | 14.10122 | 113734.048 | 90.37 |
| ^1B2 | 3 | 0.5406852 | 14.71279 | 118666.677 | 88.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2551119 | 6.94195 | 55990.582 | 98.86 |
| ^3B2 | 2 | 0.4879629 | 13.27815 | 107095.487 | 97.23 |
| ^3B2 | 3 | 0.5087254 | 13.84312 | 111652.313 | 98.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4254410 | 11.57684 | 93373.501 | 94.28 |
| ^1A2 | 2 | 0.4299739 | 11.70019 | 94368.371 | 91.43 |
| ^1A2 | 3 | 0.6595319 | 17.94678 | 144750.524 | 90.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3986796 | 10.84862 | 87500.063 | 98.61 |
| ^3A2 | 2 | 0.4186027 | 11.39076 | 91872.683 | 97.68 |
| ^3A2 | 3 | 0.6570297 | 17.87869 | 144201.354 | 97.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8231347837
2 ^1A1 -112.7904974983
3 ^1A1 -112.7550965045
1 ^3A1 -112.8864293966
2 ^3A1 -112.8544305550
3 ^3A1 -112.8175268413
1 ^1B1 -112.9136238240
2 ^1B1 -112.7348979622
3 ^1B1 -112.7124232487
1 ^3B1 -112.9979965519
2 ^3B1 -112.7651454685
3 ^3B1 -112.7443830444
1 ^1B2 -112.9136238240
2 ^1B2 -112.7348979622
3 ^1B2 -112.7124232487
1 ^3B2 -112.9979965519
2 ^3B2 -112.7651454685
3 ^3B2 -112.7443830444
1 ^1A2 -112.8276674378
2 ^1A2 -112.8231344773
3 ^1A2 -112.5935764937
1 ^3A2 -112.8544287905
2 ^3A2 -112.8345056712
3 ^3A2 -112.5960786966
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 67335.248 17148.293
Date and time (Linux) : Wed Jan 22 18:48:51 2020
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 18 hours 42 minutes 23 seconds
Total wall time used in DALTON: 4 hours 45 minutes 50 seconds
Date and time (Linux) : Wed Jan 22 18:48:51 2020
Host name : nazare050.cluster
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