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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 15:06:34 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.55724406 Isotope 1
6 : 0.00000000 0.00000000 -0.74275594 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.7427559434
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5572440566
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.244688 0.000000 1.000000 0.000000
IC 3.244688 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 155755.79 MHz ( 5.195454 cm-1)
@ Nuclear repulsion energy : 36.923076923077 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00141679 0.00360113 0.01201207
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.24 seconds
Total CPU time used in HERMIT: 4.56 seconds
Total wall time used in HERMIT: 1.15 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.706031 -11.424599 -1.714984 -0.779094 -0.334322
-0.045869
Huckel EWMO eigenvalues for symmetry : 2
-0.831542 -0.191558
Huckel EWMO eigenvalues for symmetry : 3
-0.831542 -0.191558
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 15:06:35 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.15 seconds
WALL time used in FORMSUP is 0.57 seconds
@ 1 -110.431568166 6.06D+00 -1.10D+02 5 1 1 0
Virial theorem: -V/T = 1.961595
@ MULPOP C -0.72; O 0.72;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.310743436 1.80D+00 -8.79D-01 5 1 1 0
Virial theorem: -V/T = 1.915690
@ MULPOP C 0.31; O -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -111.391616886 2.66D-01 -8.09D-02 5 1 1 0
Virial theorem: -V/T = 1.937193
@ MULPOP C 0.07; O -0.07;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -111.396414427 8.79D-02 -4.80D-03 5 1 1 0
Virial theorem: -V/T = 1.935988
@ MULPOP C 0.11; O -0.11;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -111.396899811 2.17D-02 -4.85D-04 5 1 1 0
Virial theorem: -V/T = 1.936431
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 6 -111.396938403 3.22D-03 -3.86D-05 5 1 1 0
Virial theorem: -V/T = 1.936406
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 7 -111.396939455 4.27D-04 -1.05D-06 5 1 1 0
Virial theorem: -V/T = 1.936419
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 8 -111.396939476 6.66D-05 -2.05D-08 5 1 1 0
Virial theorem: -V/T = 1.936417
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 9 -111.396939476 8.32D-06 -4.82D-10 5 1 1 0
Virial theorem: -V/T = 1.936417
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 10 -111.396939476 1.07D-06 -7.96D-12 5 1 1 0
Virial theorem: -V/T = 1.936417
@ MULPOP C 0.08; O -0.08;
-----------------------------------------------------------------------------
@ 11 -111.396939476 2.69D-07 -1.14D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -111.396939476119 2.69D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.63874716 -11.25488456 -1.71894595 -0.80746539 -0.48131238
0.19001674 0.23684275 0.39484627 0.57248380 0.72421391
0.79038903 0.81960401 1.13190979 1.36267586 1.63778971
1.78394123 1.78490446 1.94656766 2.16468153 2.20780315
2.43069925 2.90005641 3.37861586 3.71711049 4.02928174
2 B1 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420
1.00867130 1.62395877 1.88832873 2.11455945 2.31374540
2.37783916 3.23331384 3.64227307 4.08453625 4.46919654
5.23388298 5.68373502 5.79504982 6.27703147 6.32220377
7.78478488
3 B2 -0.93916217 0.19502112 0.39149459 0.60977732 0.90136420
1.00867130 1.62395877 1.88832873 2.11455945 2.31374540
2.37783916 3.23331384 3.64227307 4.08453625 4.46919654
5.23388298 5.68373502 5.79504982 6.27703147 6.32220377
7.78478488
4 A2 0.57248380 1.36267586 1.78394123 2.20780315 3.71711049
4.02928174 4.65832759 5.09838155 5.83874544 7.45402269
8.07952851 9.45700948 11.06669452 12.07347673 14.11060846
22.68666655
E(LUMO) : 0.19001674 au (symmetry 1)
- E(HOMO) : -0.48131238 au (symmetry 1)
------------------------------------------
gap : 0.67132912 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.480 0.903
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -111.396939476119
@ Nuclear repulsion: 36.923076923077
@ Electronic energy: -148.320016399196
@ Final gradient norm: 0.000000269007
Date and time (Linux) : Wed Jan 22 15:06:36 2020
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0048 1.0062 -0.0279 -0.0003 -0.0068 0.0063 -0.0104
2 C :s 0.0114 0.0587 0.8295 -0.4904 0.5500 -0.0948 -0.3100
3 C :s 0.0009 0.0065 -0.0933 0.0120 0.0060 0.2136 0.4678
4 C :s -0.0156 -0.0574 -0.3918 0.2035 0.1796 5.7873 -8.3756
5 C :s -0.0048 -0.0230 -0.2324 0.2031 0.3433 5.6461 4.4405
6 C :pz 0.0079 0.0880 0.8047 -0.6762 -0.7795 0.1095 0.2352
7 C :pz -0.0092 -0.0780 -0.1953 0.1379 0.1588 1.0053 2.9696
8 C :pz 0.0006 -0.0206 -0.2865 0.2151 0.0578 2.1857 -10.7153
9 C :pz -0.0020 -0.0220 -0.1976 0.1782 0.0894 1.6846 -2.3199
10 C :dxx -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285
11 C :dyy -0.0009 -0.0068 -0.0113 0.0132 0.0105 0.0194 0.0285
12 C :dzz 0.0002 0.0005 0.0216 -0.0167 -0.0064 0.0569 0.0696
13 C :dxx 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718
14 C :dyy 0.0035 0.0185 0.0265 -0.0427 -0.0343 -0.3746 -0.4718
15 C :dzz -0.0020 -0.0149 -0.0513 0.0401 0.0288 -0.0646 -0.4905
16 C :dxx 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786
17 C :dyy 0.0010 0.0037 0.0031 0.0011 -0.0245 -0.5434 -2.0786
18 C :dzz 0.0010 0.0040 0.0100 -0.0046 -0.0405 -0.0992 -3.2364
19 C :fxxz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178
20 C :fyyz 0.0004 0.0029 0.0046 -0.0034 -0.0029 -0.0342 -0.0178
21 C :fzzz 0.0004 0.0030 0.0064 -0.0051 -0.0034 -0.0233 -0.0313
22 C :fxxz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674
23 C :fyyz -0.0007 -0.0022 -0.0042 -0.0016 0.0104 -0.0122 0.8674
24 C :fzzz -0.0010 -0.0047 -0.0078 0.0043 0.0143 0.0367 0.7166
25 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212
26 C :g500 -0.0005 -0.0033 -0.0053 0.0070 0.0055 0.0264 0.0423
27 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328
28 C :g500 -0.0003 -0.0016 -0.0027 0.0035 0.0028 0.0132 0.0212
29 C :g500 -0.0001 -0.0007 0.0033 -0.0017 -0.0002 0.0202 0.0328
31 O :s 1.0022 -0.0092 -0.0125 -0.0039 -0.0011 -0.0389 0.0128
32 O :s 0.0185 0.0283 0.9406 0.2710 -0.2594 -0.3161 0.1529
33 O :s 0.0009 -0.0045 -0.0292 0.0283 0.0149 0.2292 -0.0350
34 O :s 0.0057 0.0414 -0.0742 0.1355 -0.1166 -2.4685 -2.2181
35 O :s -0.0090 -0.0222 -0.2249 0.1146 0.0308 -8.0747 18.5481
36 O :pz -0.0192 -0.0295 -0.4713 1.0152 0.1060 -0.1924 0.0258
37 O :pz 0.0063 -0.0096 0.0038 0.0292 0.0097 -0.3140 -0.3351
38 O :pz 0.0080 0.0494 0.2074 -0.3724 -0.0325 3.2301 3.0434
39 O :pz 0.0054 0.0105 0.1132 -0.1053 -0.0598 0.8442 -2.9545
40 O :dxx -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021
41 O :dyy -0.0014 -0.0004 0.0000 0.0034 0.0011 0.0136 -0.0021
42 O :dzz 0.0007 0.0003 0.0034 -0.0012 -0.0025 0.0148 -0.0097
43 O :dxx -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070
44 O :dyy -0.0010 -0.0039 -0.0094 0.0139 0.0080 0.0261 0.0070
45 O :dzz -0.0029 0.0110 0.0252 -0.0209 -0.0186 -0.1029 -0.1490
46 O :dxx -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069
47 O :dyy -0.0001 -0.0018 -0.0005 0.0276 0.0063 0.2277 -0.4069
48 O :dzz -0.0002 -0.0049 0.0003 0.0430 -0.0018 -0.0300 -0.9706
49 O :fxxz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083
50 O :fyyz 0.0001 0.0005 -0.0008 -0.0002 -0.0014 -0.0110 -0.0083
52 O :fxxz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304
53 O :fyyz -0.0001 -0.0053 -0.0101 0.0230 0.0008 -0.2248 -0.2304
54 O :fzzz -0.0001 -0.0056 -0.0137 0.0254 0.0058 -0.1838 -0.1291
57 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034
59 O :g500 -0.0000 -0.0012 -0.0013 0.0031 0.0013 0.0126 -0.0034
60 O :g500 0.0002 -0.0008 -0.0009 0.0017 0.0004 0.0019 -0.0111
Orbital 8 9 10 11 12 13 14
1 C :s -0.0085 0.0000 -0.0370 0.0070 -0.0143 -0.0015 0.0000
2 C :s 0.0829 0.0000 -0.2796 0.1437 0.4476 -0.1281 -0.0000
3 C :s 1.7745 -0.0000 0.2513 2.1558 0.8580 2.9421 0.0000
4 C :s 20.6368 0.0000 -9.2197 -4.9218 -9.4587 39.9033 0.0000
5 C :s -1.9673 -0.0000 -6.1316 1.0673 6.6428 0.3725 0.0000
6 C :pz 0.0767 -0.0000 0.1277 -0.3040 -0.5151 -0.8320 0.0000
7 C :pz -1.4928 0.0000 -3.4536 6.9008 5.9341 -2.3490 -0.0000
8 C :pz 15.7083 -0.0000 -1.6724 -12.1852 -21.7426 36.6250 0.0000
9 C :pz -0.5600 -0.0000 -2.5964 -1.2478 -1.4802 0.8149 0.0000
10 C :dxx 0.0128 -0.1971 -0.0032 0.0069 0.0739 0.0639 0.0829
11 C :dyy 0.0128 0.1971 -0.0032 0.0069 0.0739 0.0639 -0.0829
12 C :dzz 0.0797 0.0000 -0.0627 0.0847 0.1870 0.1024 0.0000
13 C :dxx -0.0817 1.0002 0.7258 -0.7205 -1.0598 -0.5564 -0.1946
14 C :dyy -0.0817 -1.0002 0.7258 -0.7205 -1.0598 -0.5564 0.1946
15 C :dzz -0.0953 0.0000 -1.0721 1.0201 -1.6551 0.5116 -0.0000
16 C :dxx 1.7018 -0.6678 1.6631 -3.3902 -3.3518 1.8849 0.5566
17 C :dyy 1.7018 0.6678 1.6631 -3.3902 -3.3518 1.8849 -0.5566
18 C :dzz 2.7288 -0.0000 -0.8414 -2.2444 -6.3253 5.0881 0.0000
19 C :fxxz -0.0548 0.0003 0.0675 -0.0757 -0.0405 -0.1402 0.0566
20 C :fyyz -0.0548 -0.0003 0.0675 -0.0757 -0.0405 -0.1402 -0.0566
21 C :fzzz -0.0545 0.0000 -0.0179 0.0048 -0.0920 -0.1094 -0.0000
22 C :fxxz -1.0055 -0.0513 -0.3304 1.4750 1.6953 -2.2108 0.2478
23 C :fyyz -1.0055 0.0513 -0.3304 1.4750 1.6953 -2.2108 -0.2478
24 C :fzzz -0.9908 0.0000 -0.7306 1.6577 1.3101 -2.0063 -0.0000
25 C :g500 0.0082 -0.0947 -0.0174 0.0309 0.0448 0.0314 0.0346
26 C :g500 0.0165 0.0000 -0.0348 0.0617 0.0896 0.0629 -0.0000
27 C :g500 0.0503 -0.1006 0.0482 -0.0508 0.1069 0.0688 0.0877
28 C :g500 0.0082 0.0947 -0.0174 0.0309 0.0448 0.0314 -0.0346
29 C :g500 0.0503 0.1006 0.0482 -0.0508 0.1069 0.0688 -0.0877
30 C :g500 0.0372 -0.0000 0.0358 -0.0643 0.0247 0.0365 0.0000
31 O :s 0.0165 -0.0000 0.0559 0.0985 -0.0346 0.0191 0.0000
32 O :s 0.0769 -0.0000 -0.1045 0.1353 -0.1287 0.0115 0.0000
33 O :s -0.1381 -0.0000 0.5484 -2.4824 0.9708 -0.7206 0.0000
34 O :s -3.5239 -0.0000 7.9824 -13.8923 -1.9231 -11.9815 0.0000
35 O :s -21.9628 -0.0000 7.2855 36.0032 24.6496 -39.1253 -0.0000
36 O :pz -0.2214 0.0000 -0.0800 -0.1397 0.0630 0.4651 -0.0000
37 O :pz -0.2979 -0.0000 0.2635 -0.1695 -0.8762 -0.6617 -0.0000
38 O :pz 3.6015 0.0000 -5.2053 6.1059 7.1198 8.8864 0.0000
39 O :pz 7.3571 0.0000 2.3254 -6.8157 -2.9463 7.8299 0.0000
40 O :dxx -0.0068 -0.0009 -0.0187 -0.0423 0.0212 -0.0065 -0.0424
41 O :dyy -0.0068 0.0009 -0.0187 -0.0423 0.0212 -0.0065 0.0424
42 O :dzz -0.0029 0.0000 -0.0384 -0.0266 -0.0050 -0.0060 -0.0000
43 O :dxx -0.0194 -0.0169 -0.0237 -0.0953 0.0807 -0.0231 0.0736
44 O :dyy -0.0194 0.0169 -0.0237 -0.0953 0.0807 -0.0231 -0.0736
45 O :dzz -0.0413 0.0000 0.4127 -0.7415 -0.2004 -0.3053 -0.0000
46 O :dxx -0.1030 0.0464 0.2736 -2.8412 0.2718 -0.7608 -0.9867
47 O :dyy -0.1030 -0.0464 0.2736 -2.8412 0.2718 -0.7608 0.9867
48 O :dzz -0.7684 -0.0000 -0.1036 -3.1873 -1.2802 -1.7361 -0.0000
49 O :fxxz -0.0062 0.0030 0.0195 -0.0101 -0.0242 -0.0227 0.0029
50 O :fyyz -0.0062 -0.0030 0.0195 -0.0101 -0.0242 -0.0227 -0.0029
51 O :fzzz 0.0033 -0.0000 -0.0051 0.0257 0.0164 0.0109 0.0000
52 O :fxxz -0.1313 -0.0155 0.4049 -0.4047 -0.5476 -0.3809 0.1745
53 O :fyyz -0.1313 0.0155 0.4049 -0.4047 -0.5476 -0.3809 -0.1745
54 O :fzzz -0.1051 -0.0000 0.3783 -0.2693 -0.2912 -0.3576 -0.0000
55 O :g500 -0.0016 0.0012 -0.0038 -0.0164 0.0107 -0.0046 -0.0109
56 O :g500 -0.0032 0.0000 -0.0076 -0.0328 0.0214 -0.0092 -0.0000
57 O :g500 0.0001 -0.0000 -0.0262 -0.0164 0.0103 0.0078 -0.0310
58 O :g500 -0.0016 -0.0012 -0.0038 -0.0164 0.0107 -0.0046 0.0109
59 O :g500 0.0001 0.0000 -0.0262 -0.0164 0.0103 0.0078 0.0310
60 O :g500 -0.0060 -0.0000 -0.0179 -0.0071 -0.0218 -0.0043 -0.0000
Orbital 15
1 C :s -0.1411
2 C :s -0.8196
3 C :s 6.3852
4 C :s -14.6984
5 C :s -1.4035
6 C :pz -0.1899
7 C :pz -0.8839
8 C :pz -12.2877
9 C :pz -1.5992
10 C :dxx -0.0153
11 C :dyy -0.0153
12 C :dzz 0.4243
13 C :dxx 0.7030
14 C :dyy 0.7030
15 C :dzz -4.5221
16 C :dxx 0.6094
17 C :dyy 0.6094
18 C :dzz -3.1147
21 C :fzzz -0.1813
22 C :fxxz 0.0963
23 C :fyyz 0.0963
24 C :fzzz -0.7486
26 C :g500 -0.0134
27 C :g500 0.2998
29 C :g500 0.2998
30 C :g500 0.2510
32 O :s 0.2528
33 O :s 2.4204
34 O :s 10.9828
35 O :s 7.5243
37 O :pz -0.6107
38 O :pz 1.7854
39 O :pz 2.3673
40 O :dxx 0.0215
41 O :dyy 0.0215
42 O :dzz -0.0440
43 O :dxx 0.0871
44 O :dyy 0.0871
45 O :dzz 0.4285
46 O :dxx 2.1353
47 O :dyy 2.1353
48 O :dzz -1.9234
51 O :fzzz 0.0141
52 O :fxxz -0.0110
53 O :fyyz -0.0110
54 O :fzzz 0.3271
55 O :g500 0.0126
56 O :g500 0.0252
58 O :g500 0.0126
60 O :g500 -0.0433
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282
2 C :px -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114
3 C :px -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507
4 C :px -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599
5 C :dxz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296
6 C :dxz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386
7 C :dxz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317
8 C :fxxx 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
9 C :fxyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
10 C :fxzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230
11 C :fxxx -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
12 C :fxyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
13 C :fxzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221
14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635
17 O :px 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034
18 O :px -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306
19 O :px -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436
20 O :px -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570
21 O :dxz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855
22 O :dxz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595
23 O :dxz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834
24 O :fxxx 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
25 O :fxyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
26 O :fxzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382
27 O :fxxx 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
28 O :fxyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
29 O :fxzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975
30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811
Orbital 8 9 10 11
1 C :px -0.0000 -0.4427 -0.7300 -0.7002
2 C :px 0.0000 0.8562 1.7093 4.2957
3 C :px -0.0000 1.1537 -13.4883 -2.5859
4 C :px 0.0000 0.6729 0.5683 0.3414
5 C :dxz -0.0000 0.4453 -0.6766 0.6884
6 C :dxz 0.0000 -1.2095 2.9203 -0.1081
7 C :dxz 0.0000 2.3940 -1.4415 0.8867
8 C :fxxx 0.0221 0.0064 0.1204 -0.0642
9 C :fxyy -0.0662 0.0064 0.1204 -0.0642
10 C :fxzz 0.0000 0.1603 0.0826 0.2645
11 C :fxxx -0.2208 0.0895 1.6001 1.0294
12 C :fxyy 0.6625 0.0895 1.6001 1.0294
13 C :fxzz 0.0000 1.5389 1.7204 0.3559
14 C :g500 -0.0093 0.1456 -0.2783 0.1347
15 C :g500 0.0280 0.1456 -0.2783 0.1347
16 C :g500 -0.0000 0.3193 -0.2592 0.1513
17 O :px 0.0000 0.4865 -0.1111 0.2743
18 O :px -0.0000 1.5105 -1.4114 4.1075
19 O :px -0.0000 -10.7380 5.6040 -18.1787
20 O :px -0.0000 -1.3675 1.7476 0.0132
21 O :dxz -0.0000 -0.0150 -0.0179 0.0171
22 O :dxz 0.0000 0.5105 0.1108 0.5840
23 O :dxz 0.0000 0.1381 -1.2527 2.8665
24 O :fxxx -0.0021 0.0309 -0.0180 0.0605
25 O :fxyy 0.0062 0.0309 -0.0180 0.0605
26 O :fxzz -0.0000 -0.0120 -0.0135 -0.0249
27 O :fxxx 0.0120 0.8065 -0.6099 1.8443
28 O :fxyy -0.0360 0.8065 -0.6099 1.8443
29 O :fxzz 0.0000 0.9836 -0.4516 1.3476
30 O :g500 -0.0021 -0.0020 -0.0106 -0.0089
31 O :g500 0.0062 -0.0020 -0.0106 -0.0089
32 O :g500 -0.0000 -0.0114 -0.0430 0.0644
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.7637 0.0285 -0.4215 0.2867 0.1054 1.2265 0.1282
2 C :py -0.0987 -0.9234 0.7188 -1.6439 0.2654 2.7459 -5.2114
3 C :py -0.1932 2.2944 -5.2736 0.7676 -8.1984 -12.1083 3.6507
4 C :py -0.1773 -1.9671 -0.2191 -2.4368 -0.6222 0.4461 -1.7599
5 C :dyz 0.0474 -0.0011 0.0488 -0.0812 -0.3256 0.1189 -0.0296
6 C :dyz -0.0670 -0.2248 -0.4497 -0.7771 0.3802 -0.4917 -2.4386
7 C :dyz 0.0221 -0.3233 -0.4408 -1.8107 -3.3100 -0.1925 -1.8317
8 C :fxxy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
9 C :fyyy 0.0001 -0.0125 0.0203 -0.0053 0.0473 0.0521 -0.0174
10 C :fyzz 0.0080 -0.0256 0.0199 -0.0558 -0.0656 0.0795 -0.1230
11 C :fxxy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
12 C :fyyy -0.0053 -0.3050 0.4386 -0.3242 0.5453 1.2667 -1.0936
13 C :fyzz -0.0055 -0.3714 0.3697 -0.6128 0.1043 1.2663 -1.5221
14 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
15 C :g500 0.0089 0.0060 0.0220 0.0040 -0.0893 0.0369 0.0518
16 C :g500 0.0100 0.0018 0.0242 -0.0101 -0.1545 0.0518 0.0635
17 O :py 0.8618 0.2587 0.1034 -0.5418 0.4662 -0.2230 0.5034
18 O :py -0.0217 0.0387 0.2962 0.2306 -1.2492 0.4717 0.6306
19 O :py -0.0592 0.3908 -0.5893 1.1389 7.8773 -2.0394 2.5436
20 O :py -0.1325 0.8753 2.6730 4.1417 3.0443 1.6429 3.6570
21 O :dyz -0.0108 -0.0061 -0.0018 -0.0231 0.0059 -0.0289 -0.0855
22 O :dyz -0.0472 -0.0319 0.0615 -0.0266 -0.2672 0.0748 -0.0595
23 O :dyz -0.0282 -0.2760 -0.3677 -1.1492 -0.7426 -0.3629 -3.7834
24 O :fxxy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
25 O :fyyy 0.0000 0.0005 0.0066 0.0043 -0.0217 0.0088 0.0107
26 O :fyzz 0.0062 0.0067 0.0009 0.0141 0.0101 -0.0021 0.0382
27 O :fxxy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
28 O :fyyy 0.0002 0.0067 0.1246 0.0591 -0.6227 0.2137 0.1856
29 O :fyzz 0.0046 0.0467 0.1729 0.2086 -0.5525 0.2500 0.6975
30 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
31 O :g500 0.0024 -0.0012 -0.0065 -0.0124 -0.0010 -0.0092 -0.0303
32 O :g500 0.0003 -0.0065 -0.0076 -0.0260 -0.0135 -0.0051 -0.0811
Orbital 8 9 10 11
1 C :py -0.0000 -0.4427 -0.7300 -0.7002
2 C :py 0.0000 0.8562 1.7093 4.2957
3 C :py -0.0000 1.1537 -13.4883 -2.5859
4 C :py 0.0000 0.6729 0.5683 0.3414
5 C :dyz -0.0000 0.4453 -0.6766 0.6884
6 C :dyz 0.0000 -1.2095 2.9203 -0.1081
7 C :dyz 0.0000 2.3940 -1.4415 0.8867
8 C :fxxy -0.0662 0.0064 0.1204 -0.0642
9 C :fyyy 0.0221 0.0064 0.1204 -0.0642
10 C :fyzz 0.0000 0.1603 0.0826 0.2645
11 C :fxxy 0.6625 0.0895 1.6001 1.0294
12 C :fyyy -0.2208 0.0895 1.6001 1.0294
13 C :fyzz 0.0000 1.5389 1.7204 0.3559
14 C :g500 0.0280 0.1456 -0.2783 0.1347
15 C :g500 -0.0093 0.1456 -0.2783 0.1347
16 C :g500 -0.0000 0.3193 -0.2592 0.1513
17 O :py 0.0000 0.4865 -0.1111 0.2743
18 O :py -0.0000 1.5105 -1.4114 4.1075
19 O :py -0.0000 -10.7380 5.6040 -18.1787
20 O :py -0.0000 -1.3675 1.7476 0.0132
21 O :dyz -0.0000 -0.0150 -0.0179 0.0171
22 O :dyz 0.0000 0.5105 0.1108 0.5840
23 O :dyz 0.0000 0.1381 -1.2527 2.8665
24 O :fxxy 0.0062 0.0309 -0.0180 0.0605
25 O :fyyy -0.0021 0.0309 -0.0180 0.0605
26 O :fyzz -0.0000 -0.0120 -0.0135 -0.0249
27 O :fxxy -0.0360 0.8065 -0.6099 1.8443
28 O :fyyy 0.0120 0.8065 -0.6099 1.8443
29 O :fyzz -0.0000 0.9836 -0.4516 1.3476
30 O :g500 0.0062 -0.0020 -0.0106 -0.0089
31 O :g500 -0.0021 -0.0020 -0.0106 -0.0089
32 O :g500 -0.0000 -0.0114 -0.0430 0.0644
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3942 0.1659 1.1409 0.3716 -2.3361 -1.1945 -0.7822
2 C :dxy -2.0004 -0.3893 -7.2156 -3.8576 10.4316 7.9962 1.1298
3 C :dxy 1.3355 1.1132 0.8656 -0.6414 -1.0540 0.0663 -0.5004
4 C :fxyz -0.0007 0.1131 -0.1112 -0.1888 -0.1541 0.5613 -0.1452
5 C :fxyz 0.1025 0.4956 0.0260 -2.4287 0.0814 1.1249 -1.3817
6 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362
7 C :g500 0.1893 0.0693 0.6056 0.2440 -1.1049 -0.6939 -0.3362
8 C :g500 0.2011 0.1754 0.5664 -0.0376 -1.2045 -0.3116 -0.5116
9 O :dxy 0.0018 -0.0848 0.0233 0.0284 0.0011 -0.0614 0.1175
10 O :dxy 0.0339 0.1472 -0.1022 0.0417 -0.4388 0.4351 0.3862
11 O :dxy -0.0928 -1.9734 0.7559 2.9146 0.3962 -2.4704 1.6151
12 O :fxyz -0.0060 0.0059 -0.0162 -0.0029 0.0315 0.0261 0.0517
13 O :fxyz 0.0310 0.3489 -0.1174 -0.7999 -0.3796 1.7308 -1.8254
14 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883
15 O :g500 -0.0024 -0.0219 0.0041 0.0312 0.0025 -0.0215 0.0883
16 O :g500 0.0001 -0.0620 0.0436 0.1030 0.0150 -0.1855 0.1389
Orbital 8 9 10
1 C :dxy 0.0000 0.0296 -0.4279
2 C :dxy 0.0000 -1.5061 8.3376
3 C :dxy 0.0000 -0.2957 -0.4531
4 C :fxyz 0.0000 0.0350 -0.1028
5 C :fxyz 0.0000 -1.2921 0.2006
6 C :g500 -0.2879 0.1817 -0.9842
7 C :g500 0.2879 0.1817 -0.9842
8 C :g500 -0.0000 -0.9627 -0.9285
9 O :dxy 0.0000 0.1198 0.0351
10 O :dxy -0.0000 0.3967 -0.0782
11 O :dxy -0.0000 1.2492 -0.2506
12 O :fxyz 0.0000 -0.1318 -0.0511
13 O :fxyz 0.0000 -0.4593 0.0879
14 O :g500 -0.0029 0.0874 0.0008
15 O :g500 0.0029 0.0874 0.0008
16 O :g500 -0.0000 0.1780 0.0576
Total CPU time used in SIRIUS : 2.58 seconds
Total wall time used in SIRIUS : 0.93 seconds
Date and time (Linux) : Wed Jan 22 15:06:36 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6387
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.2549
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster MP2 energy : -111.7311984486020862
Iter. 1: Coupled cluster CC2 energy : -111.7311758329052651
Iter. 2: Coupled cluster CC2 energy : -111.7324249862041938
Iter. 3: Coupled cluster CC2 energy : -111.7325293221847602
Iter. 4: Coupled cluster CC2 energy : -111.7324934589879746
Iter. 5: Coupled cluster CC2 energy : -111.7324940985398740
Iter. 6: Coupled cluster CC2 energy : -111.7324950629131166
Iter. 7: Coupled cluster CC2 energy : -111.7324950508062642
Iter. 8: Coupled cluster CC2 energy : -111.7324950206611902
Iter. 9: Coupled cluster CC2 energy : -111.7324950235550318
CC2 energy converged to within 0.10D-07 is -111.732495023555
Final 2-norm of the CC vector function: 2.53799892D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3969394761
Total MP2 energy: -111.7311984486
Total CC2 energy: -111.7324950236
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4311636099 11.7325586476
2 0.4792515625 13.0410984017
3 0.6197104748 16.8631798286
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.301331413610413
@@ 1 2 -111.253243461006448
@@ 1 3 -111.112784548759834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8755 %
Double Excitation Contribution : 3.1245 %
||T1||/||T2|| : 5.5682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.976176 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062648 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.074063 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.049369 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.048414 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.037893 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.048414 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.037893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5429 %
Double Excitation Contribution : 2.4571 %
||T1||/||T2|| : 6.3006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.973810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.045040 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088732 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.047457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6611 %
Double Excitation Contribution : 3.3389 %
||T1||/||T2|| : 5.3805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.967604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.050253 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.087945 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.060829 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.047913 |
| 2 1 2 1 | 5 3 1 3 | 170 113 | 14478 | 0.037011 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.047913 |
| 3 1 3 1 | 5 3 1 3 | 201 113 | 20213 | 0.037011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.196633
Printed all double excitations greater than 0.036545
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.111
Start vector guessed from diagonal
... selected element no.112
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4009904653 10.9115056155
2 0.4436628029 12.0726789890
3 0.6021650456 16.3857444126
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.331504558268207
@@ 1 2 -111.288832220670599
@@ 1 3 -111.130329977994421
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4020 %
Double Excitation Contribution (+/-): 0.1449 % / 0.4530 %
||T1||/||T2|| : 12.8932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.826783 |
| 1 1 | 2 3 | 112 | | 0.526839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.019653 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.020580 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.018366 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.018366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015466
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2451 %
Double Excitation Contribution (+/-): 0.1540 % / 0.6009 %
||T1||/||T2|| : 11.4659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.522770 |
| 1 1 | 2 3 | 112 | | 0.815478 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.042154 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.022878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0731 %
Double Excitation Contribution (+/-): 0.2153 % / 0.7116 %
||T1||/||T2|| : 10.3387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.943509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.029626 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.031546 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.021241 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.022711 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.022711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019255
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4161765557 11.3247401554
2 0.5648224339 15.3696002595
3 0.6613279646 17.9956493325
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.316318467887584
@@ 2 2 -111.167672589645221
@@ 2 3 -111.071167058993609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6092 %
Double Excitation Contribution : 3.3908 %
||T1||/||T2|| : 5.3378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.972893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071786 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.093469 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.055937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4971 %
Double Excitation Contribution : 2.5029 %
||T1||/||T2|| : 6.2413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.959047 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.050971 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.038054 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.036507 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.040947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5901 %
Double Excitation Contribution : 4.4099 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.943995 |
| 2 1 | 3 2 | 34 | | -0.204877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063579 |
| 2 1 1 1 | 15 44 2 1 | 46 44 | 7098 | -0.042812 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.048841 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.060489 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.056175 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.062481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728108297 10.1446987257
2 0.5050602013 13.7433871866
3 0.6481312282 17.6365478697
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.359684193815269
@@ 2 2 -111.227434822259042
@@ 2 3 -111.084363795330148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4471 %
Double Excitation Contribution (+/-): 0.1094 % / 0.4435 %
||T1||/||T2|| : 13.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.888819 |
| 2 1 | 2 3 | 64 | | 0.362473 |
| 2 1 | 3 3 | 65 | | -0.262490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018368 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028032 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020776 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.015460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2837 %
Double Excitation Contribution (+/-): 0.1570 % / 0.5593 %
||T1||/||T2|| : 11.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.416139 |
| 2 1 | 2 3 | 64 | | 0.851441 |
| 2 1 | 3 3 | 65 | | -0.244184 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018450 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.023122 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.4542 % / 1.0304 %
||T1||/||T2|| : 8.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.913377 |
| 2 1 | 2 2 | 33 | | 0.259039 |
| 2 1 | 3 2 | 34 | | -0.254760 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029307 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.025245 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028775 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (+) 7205 | -0.024706 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.028729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4161765557 11.3247401554
2 0.5648224339 15.3696002595
3 0.6613279646 17.9956493325
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.316318467887527
@@ 3 2 -111.167672589644980
@@ 3 3 -111.071167058993609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6092 %
Double Excitation Contribution : 3.3908 %
||T1||/||T2|| : 5.3378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.972893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.071786 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.093469 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.055937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.196580
Printed all double excitations greater than 0.036828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4971 %
Double Excitation Contribution : 2.5029 %
||T1||/||T2|| : 6.2413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.959047 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.038054 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.050971 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.036507 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.040947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197481
Printed all double excitations greater than 0.031641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5901 %
Double Excitation Contribution : 4.4099 %
||T1||/||T2|| : 4.6558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.943995 |
| 3 1 | 3 2 | 34 | | -0.204877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063579 |
| 3 1 1 1 | 15 44 2 1 | 46 44 | 7098 | -0.042812 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.056175 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.062481 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.048841 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.060489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.195540
Printed all double excitations greater than 0.041999
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 63
Start vector guessed from diagonal
... selected element no. 64
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3728108297 10.1446987257
2 0.5050602013 13.7433871866
3 0.6481312282 17.6365478697
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.359684193815255
@@ 3 2 -111.227434822258729
@@ 3 3 -111.084363795330162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4471 %
Double Excitation Contribution (+/-): 0.1094 % / 0.4435 %
||T1||/||T2|| : 13.4117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.888819 |
| 3 1 | 2 3 | 64 | | 0.362473 |
| 3 1 | 3 3 | 65 | | -0.262490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.018368 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.028032 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.020776 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.015460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199446
Printed all double excitations greater than 0.014871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2837 %
Double Excitation Contribution (+/-): 0.1570 % / 0.5593 %
||T1||/||T2|| : 11.7729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.416139 |
| 3 1 | 2 3 | 64 | | 0.851441 |
| 3 1 | 3 3 | 65 | | -0.244184 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.018450 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.023122 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5154 %
Double Excitation Contribution (+/-): 0.4542 % / 1.0304 %
||T1||/||T2|| : 8.1460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.913377 |
| 3 1 | 2 2 | 33 | | 0.259039 |
| 3 1 | 3 2 | 34 | | -0.254760 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029307 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (+) 7236 | -0.024706 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.028729 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.028775 |
| 2 2 3 1 | 17 10 1 3 | 96 72 | (+) 45134 | 0.025245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.024369
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7172796719 19.5181727379
2 0.8149379109 22.1755886005
3 0.8149904227 22.1770175207
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.015215351660189
@@ 4 2 -110.917557112664056
@@ 4 3 -110.917504600810759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8434 %
Double Excitation Contribution : 3.1566 %
||T1||/||T2|| : 5.5389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.981094 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.050209 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.058655 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.063059 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.042310 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.049414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5804 %
Double Excitation Contribution : 3.4196 %
||T1||/||T2|| : 5.3144
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.646864 |
| 3 2 | 1 1 | 49 | | 0.646864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009171 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | -0.009649 |
| 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.007887 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.009581 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | -0.009171 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | 0.009649 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.015999 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.013178 |
| 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | 0.007887 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.015999 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | -0.009581 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.013178 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008278 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011281 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | 10262 | -0.007978 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.010973 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.013870 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.009156 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009213 |
| 1 2 3 1 | 40 1 1 1 | 149 1 | 149 | 0.008278 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.011281 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | 10317 | 0.013870 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | 10481 | 0.009156 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | 10645 | -0.009213 |
| 3 1 1 2 | 1 1 1 1 | 1 94 | 15253 | -0.008278 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | 15315 | -0.013870 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | 15316 | -0.009156 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | 15317 | 0.009213 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | 0.011281 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | 17939 | 0.007978 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | 0.010973 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | -0.008278 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | -0.013870 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | -0.009156 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | 0.009213 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | -0.011281 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.010947 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.008924 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.036872 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011073 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008826 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.009242 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.012476 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.023792 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016020 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.008447 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.008992 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | 0.010947 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.008924 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.036872 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | 0.011073 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | -0.008826 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | -0.009242 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | -0.012476 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | -0.023792 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | -0.016020 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | 0.008447 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | -0.008992 |
| 3 1 2 1 | 12 13 1 2 | 60 68 | 34326 | -0.008826 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.026970 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.020757 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010634 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.014495 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.019474 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | -0.008184 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.008919 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.030908 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.033367 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.014678 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.017429 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.008622 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | 0.026970 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | 0.020757 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | 0.010634 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | 0.014495 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | -0.019474 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | 0.008184 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | -0.008919 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.030908 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | 0.030506 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | -0.014542 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | -0.014847 |
| 2 1 3 1 | 12 13 1 2 | 91 68 | 34357 | 0.008826 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.030908 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030506 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.014542 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.014847 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.030908 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | 0.033367 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | -0.014678 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | -0.017429 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | 0.008622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9279
Printed all single excitations greater than 0.196551
Printed all double excitations greater than 0.007397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2891 %
Double Excitation Contribution : 3.7109 %
||T1||/||T2|| : 5.0939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.653619 |
| 3 2 | 1 1 | 49 | | 0.653619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.011003 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008037 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | 33 | 0.009567 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | 36 | -0.009764 |
| 3 2 1 1 | 2 1 3 1 | 64 1 | 64 | -0.008334 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | 65 | 0.009993 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 329 | -0.008037 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | 5116 | 0.009266 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | 5117 | 0.009222 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | 5249 | 0.009567 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | 5280 | 0.009222 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | 5741 | -0.009764 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.028926 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.022138 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.018165 |
| 3 2 1 1 | 1 2 1 3 | 1 64 | 10333 | -0.008334 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.022138 |
| 3 2 1 1 | 2 2 3 3 | 64 64 | 10396 | -0.007954 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | 10497 | 0.009993 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.018165 |
| 4 2 2 1 | 4 1 1 1 | 97 1 | 97 | -0.008303 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | 102 | -0.011343 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | 10262 | -0.008142 |
| 4 2 2 1 | 2 1 1 3 | 95 63 | 10263 | -0.011310 |
| 4 2 2 1 | 4 1 1 3 | 97 63 | 10265 | -0.014054 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | 10429 | -0.008950 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | 10593 | 0.009167 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | 150 | -0.010661 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | 15417 | -0.010661 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | 17939 | -0.008142 |
| 3 1 1 2 | 1 18 3 1 | 63 111 | 18103 | -0.011310 |
| 3 1 1 2 | 1 20 1 1 | 1 113 | 18369 | 0.008303 |
| 3 1 1 2 | 1 20 3 1 | 63 113 | 18431 | 0.014054 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | 18432 | 0.008950 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | 18433 | -0.009167 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | 19189 | 0.011343 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | 18465 | 0.009703 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | 15401 | 0.009512 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | 37797 | -0.011133 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.009119 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.037532 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | 37905 | -0.011194 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | 37906 | -0.008874 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | 37907 | 0.009373 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | 37908 | 0.012656 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | 37909 | 0.024153 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | 37910 | 0.016193 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | 37912 | -0.008559 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | 37918 | 0.009073 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | 44834 | -0.011133 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | -0.009119 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.037532 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | 44942 | -0.011194 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | 44943 | 0.008874 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | 44944 | 0.009373 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | 44945 | 0.012656 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | 44946 | 0.024153 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | 44947 | 0.016193 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | 44949 | -0.008559 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | 44955 | 0.009073 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | 37848 | -0.027504 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | 37850 | -0.021100 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | 37852 | -0.010880 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | 37853 | -0.014766 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | 37855 | 0.019803 |
| 3 1 2 1 | 26 45 1 2 | 74 100 | 37860 | -0.008351 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | 37863 | 0.009068 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.035759 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | 37960 | -0.034727 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | 37961 | 0.015163 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | 37963 | 0.017738 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | 38187 | -0.007738 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | 44885 | -0.027504 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | 44887 | -0.021100 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | 44889 | -0.010880 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | 44890 | -0.014766 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | 44892 | 0.019803 |
| 3 1 2 1 | 23 54 1 3 | 71 164 | 44897 | -0.008351 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | 44900 | 0.009068 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.032736 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | 44997 | -0.030772 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | 44998 | 0.014675 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | 45000 | 0.014754 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.032736 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | 37991 | -0.030772 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | 37992 | 0.014675 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | 37994 | 0.014754 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.035759 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | 45028 | -0.034727 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | 45029 | 0.015163 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | 45031 | 0.017738 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | 45255 | -0.007738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9389
Printed all single excitations greater than 0.196254
Printed all double excitations greater than 0.007706
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 33
Start vector guessed from diagonal
... selected element no. 49
Start vector guessed from diagonal
... selected element no. 80
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6969565619 18.9651527844
2 0.8025562607 21.8386667599
3 0.8149840773 22.1768448517
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.035538461621329
@@ 4 2 -110.929938762857645
@@ 4 3 -110.917510946279975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3952 %
Double Excitation Contribution (+/-): 0.1207 % / 0.4841 %
||T1||/||T2|| : 12.8196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.979017 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.020963 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027894 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.019352 |
| 3 1 2 1 | 13 13 1 2 | 61 68 | (-) 34327 | 0.015669 |
| 2 1 3 1 | 13 13 1 2 | 92 68 | (-) 34358 | 0.015669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015554
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8901 %
Double Excitation Contribution (+/-): 0.3259 % / 0.7840 %
||T1||/||T2|| : 9.4393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.624475 |
| 2 3 | 2 1 | 81 | | 0.211752 |
| 3 2 | 1 1 | 49 | | 0.624475 |
| 3 2 | 2 1 | 50 | | 0.211752 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | -0.004350 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.004606 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.004457 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004350 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.004606 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.008345 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.006658 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.008345 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.004457 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.006658 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005024 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.004278 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005379 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.008151 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.005731 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.006068 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.008151 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.005731 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.006068 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005379 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.004278 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005024 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.005338 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.004757 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.005193 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | -0.004814 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.004259 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.012081 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.017308 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005639 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005193 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.004255 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.004562 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004293 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.005950 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.009194 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.011316 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.005652 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.007660 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004343 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.004757 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005193 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.004814 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.004259 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.012081 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.017308 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005639 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005193 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.004255 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.004562 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004293 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.005950 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.009194 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.011316 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.005652 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.007660 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004343 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.011561 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.012665 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.008693 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.009784 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.004566 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.004987 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.006675 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006822 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.008036 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.009216 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.004239 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.014014 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015898 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.007010 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.008447 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.004672 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.011561 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.012665 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.008693 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.009784 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.004566 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.004987 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.006675 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006822 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008036 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009216 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.004239 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.012555 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014001 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.006758 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007021 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.012555 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012403 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014001 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.007323 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.006758 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.006896 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.007021 |
| 2 1 3 1 | 23 48 1 2 | 102 103 | (-) 38218 | 0.004291 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.014014 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015898 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.007010 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.008447 |
| 3 2 2 2 | 20 2 1 1 | 68 167 | (-) 45224 | 0.004291 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012403 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.004672 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.007323 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.006896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.004214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1768 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7281 %
Double Excitation Contribution (+/-): 0.3725 % / 0.8994 %
||T1||/||T2|| : 8.8103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.653533 |
| 3 2 | 1 1 | 49 | | -0.653533 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.005499 |
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.004814 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | -0.004900 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | 0.005061 |
| 3 2 1 1 | 1 1 2 2 | 32 32 | (-) 5116 | 0.004605 |
| 3 2 1 1 | 2 1 2 2 | 33 32 | (-) 5117 | 0.004714 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | 0.004814 |
| 3 2 1 1 | 1 2 2 2 | 32 33 | (-) 5280 | 0.004714 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.004900 |
| 3 2 1 1 | 1 1 1 3 | 1 63 | (+) 10169 | -0.005689 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.013540 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.010785 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.008669 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.010785 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.005061 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.008669 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.005332 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.005332 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005332 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005332 |
| 4 1 2 2 | 4 20 1 1 | 97 113 | (-) 18465 | -0.004916 |
| 1 1 3 2 | 40 1 1 1 | 149 94 | (-) 15401 | 0.004916 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | 0.005055 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | -0.005529 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005102 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | 0.013081 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | -0.018620 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006185 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005595 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | -0.004956 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | 0.004670 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | 0.006301 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | -0.009805 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | 0.012015 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006195 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.008093 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | 0.004543 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005055 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.005529 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | -0.005102 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.013081 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.018620 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006185 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005595 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.004956 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004670 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.006301 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.009805 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.012015 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006195 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008093 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004543 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.012405 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.013620 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.009317 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.010483 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.004911 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005369 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | 0.007141 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | -0.007319 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | -0.008579 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | 0.009834 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.017131 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.017390 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.007595 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | 0.008993 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.012405 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.013620 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.009317 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.010483 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.004911 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005369 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.007141 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.007319 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.008579 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.009834 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.014092 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014871 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.007161 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.007309 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.014092 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.013948 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014871 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.008266 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.007161 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | -0.007446 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | 0.007309 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.017131 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.017390 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.007595 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.008993 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.013948 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.008266 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.007446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.198724
Printed all double excitations greater than 0.004511
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -111.7324950235550318
Iter. 1: Coupled cluster CCSD energy : -111.7365808171518751
Iter. 2: Coupled cluster CCSD energy : -111.7407326906834726
Iter. 3: Coupled cluster CCSD energy : -111.7406609643140456
Iter. 4: Coupled cluster CCSD energy : -111.7406271416384698
Iter. 5: Coupled cluster CCSD energy : -111.7406339220264471
Iter. 6: Coupled cluster CCSD energy : -111.7406331013711025
Iter. 7: Coupled cluster CCSD energy : -111.7406329869869523
Iter. 8: Coupled cluster CCSD energy : -111.7406330069216125
Iter. 9: Coupled cluster CCSD energy : -111.7406330000294048
CCSD energy converged to within 0.10D-07 is -111.740633000029
Final 2-norm of the CC vector function: 5.02008391D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.7324950236
Total CCSD energy: -111.7406330000
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4301548559 11.7051090535
2 0.4761498957 12.9566977527
3 0.6182563950 16.8236123037
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.310478144136113
@@ 1 2 -111.264483104357211
@@ 1 3 -111.122376605061206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8508 %
Double Excitation Contribution : 4.1492 %
||T1||/||T2|| : 4.8063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.970514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.063620 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.087011 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.042534 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.062987 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.052324 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.052324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195807
Printed all double excitations greater than 0.040739
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2994 %
Double Excitation Contribution : 3.7006 %
||T1||/||T2|| : 5.1013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.966751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.057349 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.105001 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.075406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.196265
Printed all double excitations greater than 0.038474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5744 %
Double Excitation Contribution : 4.4256 %
||T1||/||T2|| : 4.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.960514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.053685 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.100084 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.074452 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.051853 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.051853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042074
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4005814120 10.9003747094
2 0.4427342462 12.0474116760
3 0.6013930377 16.3647370101
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.340051588024494
@@ 1 2 -111.297898753838410
@@ 1 3 -111.139239962326158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2323 %
Double Excitation Contribution (+/-): 0.1417 % / 0.6261 %
||T1||/||T2|| : 11.3689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.829766 |
| 1 1 | 2 3 | 112 | | 0.520299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021638 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.024003 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.020887 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.020887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017524
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0345 %
Double Excitation Contribution (+/-): 0.1356 % / 0.8298 %
||T1||/||T2|| : 10.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.515228 |
| 1 1 | 2 3 | 112 | | 0.817617 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.047535 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.028040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.199032
Printed all double excitations greater than 0.019651
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8599 %
Double Excitation Contribution (+/-): 0.1922 % / 0.9479 %
||T1||/||T2|| : 9.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.943858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.031124 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.037409 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.027249 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.025103 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.025103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021355
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4133654626 11.2482464229
2 0.5631538725 15.3241963936
3 0.6683054558 18.1855165278
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.327267537392231
@@ 2 2 -111.177479127542824
@@ 2 3 -111.072327544215952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3343 %
Double Excitation Contribution : 4.6657 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.965556 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076624 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108646 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.074980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5519 %
Double Excitation Contribution : 3.4481 %
||T1||/||T2|| : 5.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.953701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.063786 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043888 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.040738 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.048885 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.038457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5106 %
Double Excitation Contribution : 4.4894 %
||T1||/||T2|| : 4.6125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.937232 |
| 2 1 | 3 2 | 34 | | -0.221953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.054465 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054449 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.045317 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.050596 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.058008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042376
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713501072 10.1049504433
2 0.5031248000 13.6907222383
3 0.6534782780 17.7820484968
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.369282892832700
@@ 2 2 -111.237508200033275
@@ 2 3 -111.087154721981079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2234 %
Double Excitation Contribution (+/-): 0.1022 % / 0.6744 %
||T1||/||T2|| : 11.3036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.889928 |
| 2 1 | 2 3 | 64 | | 0.357410 |
| 2 1 | 3 3 | 65 | | -0.261597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023130 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035838 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.027904 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.017987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1491 % / 0.8316 %
||T1||/||T2|| : 10.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.409968 |
| 2 1 | 2 3 | 64 | | 0.852566 |
| 2 1 | 3 3 | 65 | | -0.244763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020638 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.028884 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.031261 |
| 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.020642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5582 %
Double Excitation Contribution (+/-): 0.3655 % / 1.0763 %
||T1||/||T2|| : 8.2680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.899454 |
| 2 1 | 2 2 | 33 | | 0.282003 |
| 2 1 | 3 2 | 34 | | -0.273194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.025305 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.026014 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.025520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024015
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4133654626 11.2482464230
2 0.5631538725 15.3241963936
3 0.6683054558 18.1855165278
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.327267537392061
@@ 3 2 -111.177479127542384
@@ 3 3 -111.072327544215824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3343 %
Double Excitation Contribution : 4.6657 %
||T1||/||T2|| : 4.5203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.965556 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076624 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.108646 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.074980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.195279
Printed all double excitations greater than 0.043201
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5519 %
Double Excitation Contribution : 3.4481 %
||T1||/||T2|| : 5.2917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.953701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043888 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.063786 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.040738 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.048885 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.038457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.196522
Printed all double excitations greater than 0.037138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5106 %
Double Excitation Contribution : 4.4894 %
||T1||/||T2|| : 4.6125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.937232 |
| 3 1 | 3 2 | 34 | | -0.221953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.054465 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.050596 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.058008 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.045317 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.054449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042376
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3713501072 10.1049504433
2 0.5031248000 13.6907222383
3 0.6534782780 17.7820484968
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.369282892832658
@@ 3 2 -111.237508200032750
@@ 3 3 -111.087154721981022
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2234 %
Double Excitation Contribution (+/-): 0.1022 % / 0.6744 %
||T1||/||T2|| : 11.3036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.889928 |
| 3 1 | 2 3 | 64 | | 0.357410 |
| 3 1 | 3 3 | 65 | | -0.261597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.023130 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.035838 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.027904 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.017987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.017625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0194 %
Double Excitation Contribution (+/-): 0.1491 % / 0.8316 %
||T1||/||T2|| : 10.0486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.409968 |
| 3 1 | 2 3 | 64 | | 0.852566 |
| 3 1 | 3 3 | 65 | | -0.244763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.020638 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.028884 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.031261 |
| 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.020642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.199017
Printed all double excitations greater than 0.019805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5582 %
Double Excitation Contribution (+/-): 0.3655 % / 1.0763 %
||T1||/||T2|| : 8.2680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.899454 |
| 3 1 | 2 2 | 33 | | 0.282003 |
| 3 1 | 3 2 | 34 | | -0.273194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.025305 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.025520 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.026014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.198553
Printed all double excitations greater than 0.024015
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7109786473 19.3467131375
2 0.8107434784 22.0614522876
3 0.8140401451 22.1511591510
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.029654352704000
@@ 4 2 -110.929889521586972
@@ 4 3 -110.926592854915953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5513 %
Double Excitation Contribution : 5.4487 %
||T1||/||T2|| : 4.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.969742 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.064121 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.047337 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.047337 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.070239 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.083331 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.051639 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.063828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.194475
Printed all double excitations greater than 0.046685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.0615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8229 %
Double Excitation Contribution : 6.1771 %
||T1||/||T2|| : 3.8973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.637020 |
| 3 2 | 1 1 | 49 | | 0.637020 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.071864 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.069661 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.053938 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.069661 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.053938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9123
Printed all single excitations greater than 0.193724
Printed all double excitations greater than 0.049708
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.1512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6502 %
Double Excitation Contribution : 4.3498 %
||T1||/||T2|| : 4.6893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.639869 |
| 3 2 | 1 1 | 49 | | 0.639869 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.045385 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.045385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9072
Printed all single excitations greater than 0.195602
Printed all double excitations greater than 0.041712
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6928656113 18.8538323544
2 0.8003608749 21.7789272732
3 0.8093957399 22.0247784575
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.047767388749406
@@ 4 2 -110.940272125141121
@@ 4 3 -110.931237260085226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0649 %
Double Excitation Contribution (+/-): 0.1198 % / 0.8154 %
||T1||/||T2|| : 10.2926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.979569 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.027997 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.039164 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.027637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.199063
Printed all double excitations greater than 0.019340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6787 %
Double Excitation Contribution (+/-): 0.2831 % / 1.0381 %
||T1||/||T2|| : 8.6420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.620246 |
| 2 3 | 2 1 | 81 | | 0.218074 |
| 2 3 | 3 1 | 82 | | -0.204187 |
| 3 2 | 1 1 | 49 | | 0.620246 |
| 3 2 | 2 1 | 50 | | 0.218074 |
| 3 2 | 3 1 | 51 | | -0.204187 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.005119 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.005495 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.005119 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.021500 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.016195 |
| 3 2 1 1 | 5 1 3 3 | 67 63 | (-) 10235 | -0.009784 |
| 3 2 1 1 | 6 1 3 3 | 68 63 | (-) 10236 | 0.005234 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.021500 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.005495 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.016195 |
| 3 2 1 1 | 1 5 3 3 | 63 67 | (-) 10887 | 0.009784 |
| 3 2 1 1 | 1 6 3 3 | 63 68 | (-) 11051 | -0.005234 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | 0.005170 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005001 |
| 4 2 2 1 | 4 2 1 3 | 97 64 | (-) 10429 | -0.004835 |
| 4 2 2 1 | 4 3 1 3 | 97 65 | (-) 10593 | 0.004778 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | 0.005505 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | -0.010356 |
| 1 2 3 1 | 40 2 1 3 | 149 64 | (-) 10481 | -0.008781 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.009578 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | 0.010356 |
| 3 1 1 2 | 2 1 3 1 | 64 94 | (-) 15316 | 0.008781 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.009578 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | -0.005505 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005001 |
| 3 1 1 2 | 2 20 3 1 | 64 113 | (-) 18432 | -0.004835 |
| 3 1 1 2 | 3 20 3 1 | 65 113 | (-) 18433 | 0.004778 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | 0.005170 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.006370 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.007579 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.004981 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.004877 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.004855 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.012720 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.019475 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.006334 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.006027 |
| 4 1 1 1 | 10 46 1 2 | 10 101 | (-) 37906 | 0.006107 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (+) 37907 | 0.005058 |
| 4 1 1 1 | 11 46 1 2 | 11 101 | (-) 37907 | -0.004834 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.006352 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (+) 37909 | 0.010093 |
| 4 1 1 1 | 13 46 1 2 | 13 101 | (-) 37909 | -0.013629 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | 0.006268 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | -0.008764 |
| 4 1 1 1 | 16 46 1 2 | 16 101 | (-) 37912 | 0.004896 |
| 4 1 1 1 | 6 46 2 2 | 22 101 | (-) 37918 | -0.004971 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.004877 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.004855 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.012720 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.019475 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.006334 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.006027 |
| 4 1 1 1 | 7 55 1 3 | 7 165 | (-) 44943 | -0.006107 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (+) 44944 | 0.005058 |
| 4 1 1 1 | 8 55 1 3 | 8 165 | (-) 44944 | -0.004834 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.006352 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (+) 44946 | 0.010093 |
| 4 1 1 1 | 10 55 1 3 | 10 165 | (-) 44946 | -0.013629 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | 0.006268 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | -0.008764 |
| 4 1 1 1 | 13 55 1 3 | 13 165 | (-) 44949 | 0.004896 |
| 4 1 1 1 | 3 55 2 3 | 19 165 | (-) 44955 | -0.004971 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | -0.009401 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | 0.010888 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.006801 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.008293 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.004990 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (+) 37853 | -0.005700 |
| 3 1 2 1 | 19 45 1 2 | 67 100 | (-) 37853 | 0.006144 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.006536 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.008217 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012260 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.015613 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.006908 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.008572 |
| 3 1 2 1 | 23 48 1 2 | 71 103 | (-) 38187 | 0.005291 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | -0.009401 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | 0.010888 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.006801 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.008293 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.004990 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (+) 44890 | -0.005700 |
| 3 1 2 1 | 16 54 1 3 | 64 164 | (-) 44890 | 0.006144 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.006536 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.008217 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.010097 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.012408 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.006043 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.006465 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.010097 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.009686 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.012408 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.005858 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.006043 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.005723 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.006465 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012260 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.015613 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.006908 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.008572 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.009686 |
| 2 2 3 2 | 20 2 1 1 | 99 167 | (-) 45255 | 0.005291 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.005858 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.005723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198674
Printed all double excitations greater than 0.004598
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9087 %
Double Excitation Contribution (+/-): 0.3184 % / 1.7729 %
||T1||/||T2|| : 6.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.640056 |
| 2 3 | 2 1 | 81 | | 0.200624 |
| 3 2 | 1 1 | 49 | | -0.640056 |
| 3 2 | 2 1 | 50 | | -0.200624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.042335 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039738 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.030714 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.039738 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.030714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028923
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 227
Number of t2 amplitudes : 59043
Total number of amplitudes in ccsd : 59270
Iter. 1: Coupled cluster RSTAR energy : -111.7406330000294048
Iter. 1: Coupled cluster CC3 energy : -111.7501687615304036
Iter. 2: Coupled cluster CC3 energy : -111.7502694061881812
Iter. 3: Coupled cluster CC3 energy : -111.7504346396486170
Iter. 4: Coupled cluster CC3 energy : -111.7504509868558102
Iter. 5: Coupled cluster CC3 energy : -111.7504460452566803
Iter. 6: Coupled cluster CC3 energy : -111.7504466111209922
Iter. 7: Coupled cluster CC3 energy : -111.7504466331021717
Iter. 8: Coupled cluster CC3 energy : -111.7504466180851637
Iter. 9: Coupled cluster CC3 energy : -111.7504466180207601
CC3 energy converged to within 0.10D-07 is -111.750446618021
Final 2-norm of the CC vector function: 1.70052578D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.7406330000
Total CC3 energy: -111.7504466180
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 59270
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.618256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4283007052 11.6546550468
2 0.4745297788 12.9126121301
3 0.6164526458 16.7745297925
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.322145912814690
@@ 1 2 -111.275916839218013
@@ 1 3 -111.133993972206397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9217 %
Double Excitation Contribution : 5.0783 %
||T1||/||T2|| : 4.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.965858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074400 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096340 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047660 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066870 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059954 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7516 %
Double Excitation Contribution : 4.2484 %
||T1||/||T2|| : 4.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061816 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.113129 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.078021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6584 %
Double Excitation Contribution : 5.3416 %
||T1||/||T2|| : 4.2096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.956234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.061946 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111412 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.078484 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.058987 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.058987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046224
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= 0.616453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428301 11.654656
2 0.474529 12.912601
3 0.616453 16.774544
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.133993460835953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9217 %
Double Excitation Contribution : 5.0783 %
||T1||/||T2|| : 4.3234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.965858 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074400 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.096340 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047660 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066870 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059954 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.194856
Printed all double excitations greater than 0.045070
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7516 %
Double Excitation Contribution : 4.2484 %
||T1||/||T2|| : 4.7474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964249 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061817 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.113129 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.078021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195705
Printed all double excitations greater than 0.041223
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6584 %
Double Excitation Contribution : 5.3416 %
||T1||/||T2|| : 4.2096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.956234 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | -0.061946 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | -0.111412 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | 6899 | 0.078484 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | 13974 | -0.058987 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | 19616 | -0.058987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.194585
Printed all double excitations greater than 0.046224
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= 0.474529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428398 11.657315
2 0.474580 12.913989
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.275866257806214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9695 %
Double Excitation Contribution : 5.0305 %
||T1||/||T2|| : 4.3450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.966104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073745 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095792 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047403 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066691 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059604 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194905
Printed all double excitations greater than 0.044857
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7784 %
Double Excitation Contribution : 4.2216 %
||T1||/||T2|| : 4.7632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 112 | | 0.964392 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.061560 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.112670 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.077928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041093
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.428398
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.428429 11.658159
Converged root to diff. -0.000031 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.322017129298928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9837 %
Double Excitation Contribution : 5.0163 %
||T1||/||T2|| : 4.3514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.966175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.073552 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.095625 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.047333 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.066639 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | -0.059498 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | -0.059498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044794
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.601393
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3997961939 10.8790078378
2 0.4420955567 12.0300320506
3 0.6000421968 16.3279787581
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -111.350650424125334
@@ 1 2 -111.308351061330313
@@ 1 3 -111.150404421264440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0745 %
Double Excitation Contribution (+/-): 0.1759 % / 0.7496 %
||T1||/||T2|| : 10.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.834107 |
| 1 1 | 2 3 | 112 | | 0.511856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024905 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025506 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023938 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8410 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9920 %
||T1||/||T2|| : 9.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.495864 |
| 1 1 | 2 3 | 112 | | 0.828780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053524 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5986 %
Double Excitation Contribution (+/-): 0.2349 % / 1.1665 %
||T1||/||T2|| : 8.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.946524 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036518 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.041816 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.028991 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.028630 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.028630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023676
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= 0.600042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399796 10.878989
2 0.442094 12.029999
3 0.600041 16.327949
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -111.150405501096998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0745 %
Double Excitation Contribution (+/-): 0.1759 % / 0.7496 %
||T1||/||T2|| : 10.3463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.834110 |
| 1 1 | 2 3 | 112 | | 0.511851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024905 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025507 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023938 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8410 %
Double Excitation Contribution (+/-): 0.1669 % / 0.9920 %
||T1||/||T2|| : 9.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.495861 |
| 1 1 | 2 3 | 112 | | 0.828782 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053524 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198838
Printed all double excitations greater than 0.021531
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5986 %
Double Excitation Contribution (+/-): 0.2349 % / 1.1665 %
||T1||/||T2|| : 8.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | 0.946525 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 113 111 | (-) 6439 | 0.036518 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | (-) 6440 | 0.041816 |
| 1 1 1 1 | 7 3 3 3 | 117 113 | (-) 6899 | 0.028991 |
| 2 1 2 1 | 2 3 1 3 | 167 113 | (-) 13974 | -0.028630 |
| 3 1 3 1 | 2 3 1 3 | 198 113 | (-) 19616 | -0.028630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023676
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= 0.442094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399850 10.880474
2 0.442126 12.030854
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -111.308320863501010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1743 % / 0.7436 %
||T1||/||T2|| : 10.3901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.833832 |
| 1 1 | 2 3 | 112 | | 0.512388 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024682 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025427 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023793 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8512 %
Double Excitation Contribution (+/-): 0.1654 % / 0.9834 %
||T1||/||T2|| : 9.2762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | -0.496982 |
| 1 1 | 2 3 | 112 | | 0.828177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053140 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | (-) 6898 | 0.029728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198848
Printed all double excitations greater than 0.021436
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.399850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.399864 10.880859
Converged root to diff. -0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -111.350582396099213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0838 %
Double Excitation Contribution (+/-): 0.1739 % / 0.7423 %
||T1||/||T2|| : 10.3993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 111 | | 0.833852 |
| 1 1 | 2 3 | 112 | | 0.512373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.024644 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | (-) 6897 | 0.025412 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | (-) 13972 | -0.023764 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | (-) 19614 | -0.023764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019144
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.668305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4118637477 11.2073826804
2 0.5617814195 15.2868500470
3 0.6662632550 18.1299454164
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.338582870337717
@@ 2 2 -111.188665198558965
@@ 2 3 -111.084183363035010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4630 %
Double Excitation Contribution : 5.5370 %
||T1||/||T2|| : 4.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8890 %
Double Excitation Contribution : 4.1110 %
||T1||/||T2|| : 4.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.950728 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.071954 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049955 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.047107 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054503 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.929844 |
| 2 1 | 3 2 | 34 | | -0.220583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051516 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063849 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061849 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048790
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= 0.666263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411864 11.207397
2 0.561783 15.286882
3 0.666261 18.129879
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.084185820691374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4630 %
Double Excitation Contribution : 5.5370 %
||T1||/||T2|| : 4.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8890 %
Double Excitation Contribution : 4.1110 %
||T1||/||T2|| : 4.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.950729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.071954 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049955 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.047107 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054504 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.929844 |
| 2 1 | 3 2 | 34 | | -0.220583 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.051516 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.063849 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.061849 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.067542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048790
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= 0.561783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411918 11.208871
2 0.561866 15.289158
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.188580379986490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4961 %
Double Excitation Contribution : 5.5039 %
||T1||/||T2|| : 4.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087202 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118409 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9097 %
Double Excitation Contribution : 4.0903 %
||T1||/||T2|| : 4.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 64 | | 0.950844 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.071732 |
| 2 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.049783 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.046861 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054288 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040449
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411993 11.210891
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.338453955328120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5391 %
Double Excitation Contribution : 5.4609 %
||T1||/||T2|| : 4.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.961520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086585 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117863 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046737
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.653478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709524532 10.0941297267
2 0.5021791808 13.6649906308
3 0.6517454081 17.7348947070
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -111.379494164857590
@@ 2 2 -111.248267437227980
@@ 2 3 -111.098701209917721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0860 %
Double Excitation Contribution (+/-): 0.1225 % / 0.7915 %
||T1||/||T2|| : 10.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.890076 |
| 2 1 | 2 3 | 64 | | 0.355370 |
| 2 1 | 3 3 | 65 | | -0.261203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.1793 % / 1.0036 %
||T1||/||T2|| : 9.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.407601 |
| 2 1 | 2 3 | 64 | | 0.852827 |
| 2 1 | 3 3 | 65 | | -0.243875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022994 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033540 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034725 |
| 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0786 %
Double Excitation Contribution (+/-): 0.5006 % / 1.4208 %
||T1||/||T2|| : 7.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.898141 |
| 2 1 | 2 2 | 33 | | 0.278315 |
| 2 1 | 3 2 | 34 | | -0.272825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030602 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
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= 0.651745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370952 10.094112
2 0.502179 13.664974
3 0.651740 17.734747
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -111.098706628230673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0860 %
Double Excitation Contribution (+/-): 0.1225 % / 0.7915 %
||T1||/||T2|| : 10.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.890077 |
| 2 1 | 2 3 | 64 | | 0.355367 |
| 2 1 | 3 3 | 65 | | -0.261202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.1793 % / 1.0036 %
||T1||/||T2|| : 9.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.407594 |
| 2 1 | 2 3 | 64 | | 0.852830 |
| 2 1 | 3 3 | 65 | | -0.243877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022993 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033540 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034726 |
| 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0786 %
Double Excitation Contribution (+/-): 0.5006 % / 1.4208 %
||T1||/||T2|| : 7.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 32 | | 0.898141 |
| 2 1 | 2 2 | 33 | | 0.278315 |
| 2 1 | 3 2 | 34 | | -0.272825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.030602 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.029859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
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= 0.502179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371001 10.095445
2 0.502272 13.667521
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -111.248174446236661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0925 %
Double Excitation Contribution (+/-): 0.1216 % / 0.7859 %
||T1||/||T2|| : 10.4495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.890144 |
| 2 1 | 2 3 | 64 | | 0.355356 |
| 2 1 | 3 3 | 65 | | -0.261119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026166 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039002 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029180 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8266 %
Double Excitation Contribution (+/-): 0.1780 % / 0.9953 %
||T1||/||T2|| : 9.1774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | -0.407403 |
| 2 1 | 2 3 | 64 | | 0.852969 |
| 2 1 | 3 3 | 65 | | -0.243932 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022817 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.033305 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034554 |
| 4 1 3 1 | 2 33 1 2 | 150 88 | (-) 14418 | -0.021964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021664
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371044 10.096630
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -111.379402266420840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1209 % / 0.7815 %
||T1||/||T2|| : 10.4796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.890212 |
| 2 1 | 2 3 | 64 | | 0.355323 |
| 2 1 | 3 3 | 65 | | -0.261039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026018 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.038847 |
| 2 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029133 |
| 2 1 1 1 | 4 33 1 2 | 4 88 | (-) 14272 | 0.020253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018998
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.668305
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4118637477 11.2073826804
2 0.5617814195 15.2868500470
3 0.6662632550 18.1299454164
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.338582870337589
@@ 3 2 -111.188665198559249
@@ 3 3 -111.084183363034882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4630 %
Double Excitation Contribution : 5.5370 %
||T1||/||T2|| : 4.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8890 %
Double Excitation Contribution : 4.1110 %
||T1||/||T2|| : 4.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.950728 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049955 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.071954 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.047107 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054503 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.929844 |
| 3 1 | 3 2 | 34 | | -0.220583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061849 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067542 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.051516 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048790
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= 0.666263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411864 11.207397
2 0.561783 15.286882
3 0.666261 18.129879
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.084185820691246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4630 %
Double Excitation Contribution : 5.5370 %
||T1||/||T2|| : 4.1304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087678 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118841 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194384
Printed all double excitations greater than 0.047061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8890 %
Double Excitation Contribution : 4.1110 %
||T1||/||T2|| : 4.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.950729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049955 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.071954 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.047107 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054504 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0488 %
Double Excitation Contribution : 5.9512 %
||T1||/||T2|| : 3.9753
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.929844 |
| 3 1 | 3 2 | 34 | | -0.220583 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.068366 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.061849 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.067542 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.059907 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.051516 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.063849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193958
Printed all double excitations greater than 0.048790
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= 0.561783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411918 11.208871
2 0.561866 15.289158
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.188580379986774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4961 %
Double Excitation Contribution : 5.5039 %
||T1||/||T2|| : 4.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.087202 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.118409 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9097 %
Double Excitation Contribution : 4.0903 %
||T1||/||T2|| : 4.8423
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 64 | | 0.950844 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.049783 |
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.071732 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.046861 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054288 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.195867
Printed all double excitations greater than 0.040449
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411918
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411993 11.210891
Converged root to diff. -0.000074 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.338453955327978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5391 %
Double Excitation Contribution : 5.4609 %
||T1||/||T2|| : 4.1608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.961520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.086585 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.117863 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | 14191 | 0.078099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194462
Printed all double excitations greater than 0.046737
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.653478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3709524532 10.0941297267
2 0.5021791808 13.6649906308
3 0.6517454081 17.7348947070
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -111.379494164857547
@@ 3 2 -111.248267437227994
@@ 3 3 -111.098701209917635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0860 %
Double Excitation Contribution (+/-): 0.1225 % / 0.7915 %
||T1||/||T2|| : 10.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.890076 |
| 3 1 | 2 3 | 64 | | 0.355370 |
| 3 1 | 3 3 | 65 | | -0.261203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.1793 % / 1.0036 %
||T1||/||T2|| : 9.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.407601 |
| 3 1 | 2 3 | 64 | | 0.852827 |
| 3 1 | 3 3 | 65 | | -0.243875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022994 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033540 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034725 |
| 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0786 %
Double Excitation Contribution (+/-): 0.5006 % / 1.4208 %
||T1||/||T2|| : 7.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.898141 |
| 3 1 | 2 2 | 33 | | 0.278315 |
| 3 1 | 3 2 | 34 | | -0.272825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.029859 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
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= 0.651745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370952 10.094112
2 0.502179 13.664974
3 0.651740 17.734747
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -111.098706628230588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0860 %
Double Excitation Contribution (+/-): 0.1225 % / 0.7915 %
||T1||/||T2|| : 10.4121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.890077 |
| 3 1 | 2 3 | 64 | | 0.355367 |
| 3 1 | 3 3 | 65 | | -0.261202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026353 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039197 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029234 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8171 %
Double Excitation Contribution (+/-): 0.1793 % / 1.0036 %
||T1||/||T2|| : 9.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.407594 |
| 3 1 | 2 3 | 64 | | 0.852830 |
| 3 1 | 3 3 | 65 | | -0.243877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022993 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033540 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034726 |
| 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.022013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198814
Printed all double excitations greater than 0.021752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0786 %
Double Excitation Contribution (+/-): 0.5006 % / 1.4208 %
||T1||/||T2|| : 7.1447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 32 | | 0.898141 |
| 3 1 | 2 2 | 33 | | 0.278315 |
| 3 1 | 3 2 | 34 | | -0.272825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.031888 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.029859 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.030602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.198069
Printed all double excitations greater than 0.027723
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= 0.502179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371001 10.095445
2 0.502272 13.667521
Converged root to diff. -0.000094 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -111.248174446236675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0925 %
Double Excitation Contribution (+/-): 0.1216 % / 0.7859 %
||T1||/||T2|| : 10.4495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.890144 |
| 3 1 | 2 3 | 64 | | 0.355356 |
| 3 1 | 3 3 | 65 | | -0.261119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026166 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039002 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029180 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199090
Printed all double excitations greater than 0.019053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8266 %
Double Excitation Contribution (+/-): 0.1780 % / 0.9953 %
||T1||/||T2|| : 9.1774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | -0.407403 |
| 3 1 | 2 3 | 64 | | 0.852969 |
| 3 1 | 3 3 | 65 | | -0.243932 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.022817 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.033305 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034554 |
| 1 1 3 1 | 41 33 1 2 | 150 88 | (-) 14418 | -0.021964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021664
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.371001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.371044 10.096630
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -111.379402266420783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0976 %
Double Excitation Contribution (+/-): 0.1209 % / 0.7815 %
||T1||/||T2|| : 10.4796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.890212 |
| 3 1 | 2 3 | 64 | | 0.355323 |
| 3 1 | 3 3 | 65 | | -0.261039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026018 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.038847 |
| 3 1 1 1 | 25 32 3 2 | 87 87 | (-) 14191 | -0.029133 |
| 1 1 3 1 | 28 32 1 2 | 137 87 | (-) 14241 | 0.020253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018998
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.814040
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.7082613119 19.2727706783
2 0.8056302232 21.9223135351
3 0.8105398527 22.0559113489
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.042185306151197
@@ 4 2 -110.944816394804903
@@ 4 3 -110.939906765335436
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8639 %
Double Excitation Contribution : 7.1361 %
||T1||/||T2|| : 3.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.960885 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.087930 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.062531 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056955 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.062531 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056955 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.078002 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088580 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054448 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192732
Printed all double excitations greater than 0.053427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8465 %
Double Excitation Contribution : 9.1535 %
||T1||/||T2|| : 3.1504
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.627057 |
| 3 2 | 1 1 | 49 | | 0.627057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.107151 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.092093 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.071207 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.092093 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.071207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9083
Printed all single excitations greater than 0.190627
Printed all double excitations greater than 0.060509
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1919 %
Double Excitation Contribution : 5.8081 %
||T1||/||T2|| : 4.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.637078 |
| 3 2 | 1 1 | 49 | | 0.637078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057976 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057976 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.051525 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.051525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
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= 0.810540
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708264 19.272850
2 0.805632 21.922365
3 0.810539 22.055879
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.939907960927513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8641 %
Double Excitation Contribution : 7.1359 %
||T1||/||T2|| : 3.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.960887 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.087926 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.062528 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056952 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.062528 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056952 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.078003 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088581 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054448 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192732
Printed all double excitations greater than 0.053426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8464 %
Double Excitation Contribution : 9.1536 %
||T1||/||T2|| : 3.1503
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.627057 |
| 3 2 | 1 1 | 49 | | 0.627057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.107153 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.092095 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.071209 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.092095 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.071209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9083
Printed all single excitations greater than 0.190627
Printed all double excitations greater than 0.060510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.0559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1919 %
Double Excitation Contribution : 5.8081 %
||T1||/||T2|| : 4.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | -0.637078 |
| 3 2 | 1 1 | 49 | | 0.637078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.057976 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.057976 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.051525 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | 0.051525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9076
Printed all single excitations greater than 0.194105
Printed all double excitations greater than 0.048200
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= 0.805632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708268 19.272962
2 0.805645 21.922712
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.944801751446519
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8649 %
Double Excitation Contribution : 7.1351 %
||T1||/||T2|| : 3.6077
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.960892 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.087910 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.062517 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056944 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.062517 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056944 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.078004 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088582 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054448 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.192733
Printed all double excitations greater than 0.053423
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.9227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8518 %
Double Excitation Contribution : 9.1482 %
||T1||/||T2|| : 3.1514
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.627081 |
| 3 2 | 1 1 | 49 | | 0.627081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.107111 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.092075 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.071197 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.092075 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.071197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9083
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060492
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.708268
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.708367 19.275644
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.042079707667241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.2756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9291 %
Double Excitation Contribution : 7.0709 %
||T1||/||T2|| : 3.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.961230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.086867 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.061973 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056504 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.061973 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056504 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.077721 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.088404 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.054376 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | 34277 | 0.065481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.192800
Printed all double excitations greater than 0.053182
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.809396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6921180706 18.8334907373
2 0.7976504109 21.7051717967
3 0.8034349697 21.8625776473
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -111.058328547438634
@@ 4 2 -110.952796207103120
@@ 4 3 -110.947011648356380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8873 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9680 %
||T1||/||T2|| : 9.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978987 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031799 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042726 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2358 %
Double Excitation Contribution (+/-): 0.3875 % / 1.3767 %
||T1||/||T2|| : 7.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.622676 |
| 2 3 | 2 1 | 81 | | 0.210099 |
| 2 3 | 3 1 | 82 | | -0.202189 |
| 3 2 | 1 1 | 49 | | 0.622676 |
| 3 2 | 2 1 | 50 | | 0.210099 |
| 3 2 | 3 1 | 51 | | -0.202189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027229 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5952 %
Double Excitation Contribution (+/-): 0.4364 % / 2.9684 %
||T1||/||T2|| : 5.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.635956 |
| 2 3 | 2 1 | 81 | | 0.198793 |
| 3 2 | 1 1 | 49 | | -0.635956 |
| 3 2 | 2 1 | 50 | | -0.198793 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.068442 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.056492 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.043706 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.056492 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.043706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036904
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= 0.803435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692115 18.833413
2 0.797639 21.704858
3 0.803426 21.862321
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -110.947021083145003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8873 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9680 %
||T1||/||T2|| : 9.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031799 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042726 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2358 %
Double Excitation Contribution (+/-): 0.3875 % / 1.3767 %
||T1||/||T2|| : 7.4621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.622676 |
| 2 3 | 2 1 | 81 | | 0.210099 |
| 2 3 | 3 1 | 82 | | -0.202189 |
| 3 2 | 1 1 | 49 | | 0.622676 |
| 3 2 | 2 1 | 50 | | 0.210099 |
| 3 2 | 3 1 | 51 | | -0.202189 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027229 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.8623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5952 %
Double Excitation Contribution (+/-): 0.4364 % / 2.9684 %
||T1||/||T2|| : 5.3264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.635956 |
| 2 3 | 2 1 | 81 | | 0.198793 |
| 3 2 | 1 1 | 49 | | -0.635956 |
| 3 2 | 2 1 | 50 | | -0.198793 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | -0.068442 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.056492 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.043706 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.056492 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.043706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036904
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= 0.797639
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692112 18.833337
2 0.797655 21.705307
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -110.952791236382296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8873 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9680 %
||T1||/||T2|| : 9.4272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.978982 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031799 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042726 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 21.7053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2374 %
Double Excitation Contribution (+/-): 0.3871 % / 1.3755 %
||T1||/||T2|| : 7.4656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 80 | | 0.622690 |
| 2 3 | 2 1 | 81 | | 0.210095 |
| 2 3 | 3 1 | 82 | | -0.202173 |
| 3 2 | 1 1 | 49 | | 0.622690 |
| 3 2 | 2 1 | 50 | | 0.210095 |
| 3 2 | 3 1 | 51 | | -0.202173 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.027214 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.027214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198230
Printed all double excitations greater than 0.026552
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692112
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692157 18.834553
Converged root to diff. -0.000045 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -111.058289497145083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8937 %
Double Excitation Contribution (+/-): 0.1438 % / 0.9625 %
||T1||/||T2|| : 9.4546
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 33 | | 0.979009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.031640 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042577 |
| 4 1 1 1 | 11 13 1 2 | 11 68 | (-) 34277 | -0.028872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021036
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -111.3969394761
Total MP2 energy: -111.7311984486
Total CC2 energy: -111.7324950236
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4311636 | 11.73256 | 94629.473 | 96.88 |
| ^1A1 | 2 | 0.4792516 | 13.04110 | 105183.559 | 97.54 |
| ^1A1 | 3 | 0.6197105 | 16.86318 | 136010.727 | 96.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4009905 | 10.91151 | 88007.234 | 99.40 |
| ^3A1 | 2 | 0.4436628 | 12.07268 | 97372.729 | 99.25 |
| ^3A1 | 3 | 0.6021650 | 16.38574 | 132159.950 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4161766 | 11.32474 | 91340.195 | 96.61 |
| ^1B1 | 2 | 0.5648224 | 15.36960 | 123964.194 | 97.50 |
| ^1B1 | 3 | 0.6613280 | 17.99565 | 145144.710 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3728108 | 10.14470 | 81822.519 | 99.45 |
| ^3B1 | 2 | 0.5050602 | 13.74339 | 110847.900 | 99.28 |
| ^3B1 | 3 | 0.6481312 | 17.63655 | 142248.361 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4161766 | 11.32474 | 91340.195 | 96.61 |
| ^1B2 | 2 | 0.5648224 | 15.36960 | 123964.194 | 97.50 |
| ^1B2 | 3 | 0.6613280 | 17.99565 | 145144.710 | 95.59 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3728108 | 10.14470 | 81822.519 | 99.45 |
| ^3B2 | 2 | 0.5050602 | 13.74339 | 110847.900 | 99.28 |
| ^3B2 | 3 | 0.6481312 | 17.63655 | 142248.361 | 98.52 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7172797 | 19.51817 | 157424.690 | 96.84 |
| ^1A2 | 2 | 0.8149379 | 22.17559 | 178858.196 | 96.58 |
| ^1A2 | 3 | 0.8149904 | 22.17702 | 178869.721 | 96.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6969566 | 18.96515 | 152964.283 | 99.40 |
| ^3A2 | 2 | 0.8025563 | 21.83867 | 176140.738 | 98.89 |
| ^3A2 | 3 | 0.8149841 | 22.17684 | 178868.328 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.3013314136
2 ^1A1 -111.2532434610
3 ^1A1 -111.1127845488
1 ^3A1 -111.3315045583
2 ^3A1 -111.2888322207
3 ^3A1 -111.1303299780
1 ^1B1 -111.3163184679
2 ^1B1 -111.1676725896
3 ^1B1 -111.0711670590
1 ^3B1 -111.3596841938
2 ^3B1 -111.2274348223
3 ^3B1 -111.0843637953
1 ^1B2 -111.3163184679
2 ^1B2 -111.1676725896
3 ^1B2 -111.0711670590
1 ^3B2 -111.3596841938
2 ^3B2 -111.2274348223
3 ^3B2 -111.0843637953
1 ^1A2 -111.0152153517
2 ^1A2 -110.9175571127
3 ^1A2 -110.9175046008
1 ^3A2 -111.0355384616
2 ^3A2 -110.9299387629
3 ^3A2 -110.9175109463
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.7324950236
Total CCSD energy: -111.7406330000
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4301549 | 11.70511 | 94408.078 | 95.85 |
| ^1A1 | 2 | 0.4761499 | 12.95670 | 104502.822 | 96.30 |
| ^1A1 | 3 | 0.6182564 | 16.82361 | 135691.593 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4005814 | 10.90037 | 87917.457 | 99.23 |
| ^3A1 | 2 | 0.4427342 | 12.04741 | 97168.935 | 99.03 |
| ^3A1 | 3 | 0.6013930 | 16.36474 | 131990.514 | 98.86 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4133655 | 11.24825 | 90723.232 | 95.33 |
| ^1B1 | 2 | 0.5631539 | 15.32420 | 123597.987 | 96.55 |
| ^1B1 | 3 | 0.6683055 | 18.18552 | 146676.092 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3713501 | 10.10495 | 81501.927 | 99.22 |
| ^3B1 | 2 | 0.5031248 | 13.69072 | 110423.129 | 99.02 |
| ^3B1 | 3 | 0.6534783 | 17.78205 | 143421.903 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4133655 | 11.24825 | 90723.232 | 95.33 |
| ^1B2 | 2 | 0.5631539 | 15.32420 | 123597.987 | 96.55 |
| ^1B2 | 3 | 0.6683055 | 18.18552 | 146676.092 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3713501 | 10.10495 | 81501.927 | 99.22 |
| ^3B2 | 2 | 0.5031248 | 13.69072 | 110423.129 | 99.02 |
| ^3B2 | 3 | 0.6534783 | 17.78205 | 143421.903 | 98.56 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7109786 | 19.34671 | 156041.775 | 94.55 |
| ^1A2 | 2 | 0.8107435 | 22.06145 | 177937.624 | 93.82 |
| ^1A2 | 3 | 0.8140401 | 22.15116 | 178661.159 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6928656 | 18.85383 | 152066.423 | 99.06 |
| ^3A2 | 2 | 0.8003609 | 21.77893 | 175658.906 | 98.68 |
| ^3A2 | 3 | 0.8093957 | 22.02478 | 177641.830 | 97.91 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.3104781441
2 ^1A1 -111.2644831044
3 ^1A1 -111.1223766051
1 ^3A1 -111.3400515880
2 ^3A1 -111.2978987538
3 ^3A1 -111.1392399623
1 ^1B1 -111.3272675374
2 ^1B1 -111.1774791275
3 ^1B1 -111.0723275442
1 ^3B1 -111.3692828928
2 ^3B1 -111.2375082000
3 ^3B1 -111.0871547220
1 ^1B2 -111.3272675374
2 ^1B2 -111.1774791275
3 ^1B2 -111.0723275442
1 ^3B2 -111.3692828928
2 ^3B2 -111.2375082000
3 ^3B2 -111.0871547220
1 ^1A2 -111.0296543527
2 ^1A2 -110.9298895216
3 ^1A2 -110.9265928549
1 ^3A2 -111.0477673887
2 ^3A2 -110.9402721251
3 ^3A2 -110.9312372601
Total SCF energy: -111.3969394761
Total RSTAR energy: -111.7406330000
Total CC3 energy: -111.7504466180
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4284295 | 11.65816 | 94029.403 | 94.98 |
| ^1A1 | 2 | 0.4745804 | 12.91399 | 104158.349 | 95.78 |
| ^1A1 | 3 | 0.6164532 | 16.77454 | 135295.828 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3998642 | 10.88086 | 87760.052 | 99.08 |
| ^3A1 | 2 | 0.4421258 | 12.03085 | 97035.386 | 98.85 |
| ^3A1 | 3 | 0.6000411 | 16.32795 | 131693.802 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4119927 | 11.21089 | 90421.937 | 94.54 |
| ^1B1 | 2 | 0.5618662 | 15.28916 | 123315.384 | 95.91 |
| ^1B1 | 3 | 0.6662608 | 18.12988 | 146227.342 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3710444 | 10.09663 | 81434.822 | 99.10 |
| ^3B1 | 2 | 0.5022722 | 13.66752 | 110235.999 | 98.83 |
| ^3B1 | 3 | 0.6517400 | 17.73475 | 143040.393 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4119927 | 11.21089 | 90421.937 | 94.54 |
| ^1B2 | 2 | 0.5618662 | 15.28916 | 123315.384 | 95.91 |
| ^1B2 | 3 | 0.6662608 | 18.12988 | 146227.342 | 94.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3710444 | 10.09663 | 81434.822 | 99.10 |
| ^3B2 | 2 | 0.5022722 | 13.66752 | 110235.999 | 98.83 |
| ^3B2 | 3 | 0.6517400 | 17.73475 | 143040.393 | 98.08 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.7083669 | 19.27564 | 155468.565 | 92.93 |
| ^1A2 | 2 | 0.8056449 | 21.92271 | 176818.608 | 90.85 |
| ^1A2 | 3 | 0.8105387 | 22.05588 | 177892.671 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6921571 | 18.83455 | 151910.928 | 98.89 |
| ^3A2 | 2 | 0.7976554 | 21.70531 | 175065.119 | 98.24 |
| ^3A2 | 3 | 0.8034255 | 21.86232 | 176331.521 | 96.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -111.3220171293
2 ^1A1 -111.2758662578
3 ^1A1 -111.1339934608
1 ^3A1 -111.3505823961
2 ^3A1 -111.3083208635
3 ^3A1 -111.1504055011
1 ^1B1 -111.3384539553
2 ^1B1 -111.1885803800
3 ^1B1 -111.0841858207
1 ^3B1 -111.3794022664
2 ^3B1 -111.2481744462
3 ^3B1 -111.0987066282
1 ^1B2 -111.3384539553
2 ^1B2 -111.1885803800
3 ^1B2 -111.0841858207
1 ^3B2 -111.3794022664
2 ^3B2 -111.2481744462
3 ^3B2 -111.0987066282
1 ^1A2 -111.0420797077
2 ^1A2 -110.9448017514
3 ^1A2 -110.9399079609
1 ^3A2 -111.0582894971
2 ^3A2 -110.9527912364
3 ^3A2 -110.9470210831
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30561.424 7688.982
Date and time (Linux) : Wed Jan 22 17:14:45 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 29 minutes 29 seconds
Total wall time used in DALTON: 2 hours 8 minutes 11 seconds
Date and time (Linux) : Wed Jan 22 17:14:45 2020
Host name : nazare014.cluster
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