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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 14:33:27 2020
Host name : nazare053.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-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 1.100
*******************************************************************
*********** 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 0.47151420 Isotope 1
6 : 0.00000000 0.00000000 -0.62848580 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 -0.6284857982
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.323120 0.000000 1.000000 0.000000
IC 2.323120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 217543.21 MHz ( 7.256460 cm-1)
@ Nuclear repulsion energy : 43.636363636364 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 0.00119882 0.00304711 0.01016406
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.26 seconds
Total CPU time used in HERMIT: 4.60 seconds
Total wall time used in HERMIT: 1.18 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
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
-0.037186
Huckel EWMO eigenvalues for symmetry : 2
-0.865527 -0.157573
Huckel EWMO eigenvalues for symmetry : 3
-0.865527 -0.157573
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:33:28 2020
Host name : nazare053.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 1.16 seconds
WALL time used in FORMSUP is 0.58 seconds
@ 1 -108.363290761 7.88D+00 -1.08D+02 5 1 1 0
Virial theorem: -V/T = 1.923619
@ MULPOP C -1.67; O 1.67;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -109.568613663 2.39D+00 -1.21D+00 5 1 1 0
Virial theorem: -V/T = 1.867371
@ MULPOP C 0.73; O -0.73;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -109.702489488 3.35D-01 -1.34D-01 5 1 1 0
Virial theorem: -V/T = 1.897083
@ MULPOP C 0.37; O -0.37;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -109.709595559 9.24D-02 -7.11D-03 5 1 1 0
Virial theorem: -V/T = 1.895247
@ MULPOP C 0.44; O -0.44;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -109.710274214 2.26D-02 -6.79D-04 5 1 1 0
Virial theorem: -V/T = 1.895526
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 6 -109.710313706 3.93D-03 -3.95D-05 5 1 1 0
Virial theorem: -V/T = 1.895532
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 7 -109.710314932 6.00D-04 -1.23D-06 5 1 1 0
Virial theorem: -V/T = 1.895544
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 8 -109.710314962 6.79D-05 -3.04D-08 5 1 1 0
Virial theorem: -V/T = 1.895540
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 9 -109.710314963 1.21D-05 -4.87D-10 5 1 1 0
Virial theorem: -V/T = 1.895540
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 10 -109.710314963 1.64D-06 -1.63D-11 5 1 1 0
Virial theorem: -V/T = 1.895540
@ MULPOP C 0.43; O -0.43;
-----------------------------------------------------------------------------
@ 11 -109.710314963 2.78D-07 -2.56D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -109.710314962666 2.78D-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 -20.71908920 -11.40219195 -1.60779848 -0.74639976 -0.46163672
0.18253765 0.23391471 0.39845398 0.57274287 0.71176329
0.78609441 0.81904291 1.13306665 1.35731751 1.66624223
1.74220364 1.80322312 1.96289305 2.13644142 2.23354878
2.40569667 3.03082968 3.36592971 3.66865075 4.02592940
2 B1 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992
1.05837397 1.61889368 1.87880267 2.14637653 2.29534813
2.53321512 3.28547650 3.70863083 4.20678722 4.55865177
5.21986615 5.68514513 5.83163478 6.27760531 6.40263012
8.03138992
3 B2 -1.07957197 0.19021484 0.41420657 0.62457274 0.93960992
1.05837397 1.61889368 1.87880267 2.14637653 2.29534813
2.53321512 3.28547650 3.70863083 4.20678722 4.55865177
5.21986615 5.68514513 5.83163478 6.27760531 6.40263012
8.03138992
4 A2 0.57274287 1.35731751 1.80322312 2.23354878 3.66865075
4.02592940 4.98378454 5.09523177 5.79956237 7.42879147
8.54082468 9.62152061 11.09573125 12.16275642 15.10218271
23.23328963
E(LUMO) : 0.18253765 au (symmetry 1)
- E(HOMO) : -0.46163672 au (symmetry 1)
------------------------------------------
gap : 0.64417437 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.473 0.911
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -109.710314962666
@ Nuclear repulsion: 43.636363636364
@ Electronic energy: -153.346678599029
@ Final gradient norm: 0.000000278486
Date and time (Linux) : Wed Jan 22 14:33:29 2020
Host name : nazare053.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0131 -1.0031 0.0264 0.0035 0.0037 0.0101 0.0519
2 C :s -0.0244 -0.0652 -0.9532 -0.6406 -0.5298 0.1525 0.4570
3 C :s -0.0259 -0.0266 0.1383 0.0046 -0.0051 -1.1744 -1.1308
4 C :s 0.0370 0.0887 0.4702 0.4579 -0.1635 -5.9516 13.1252
5 C :s 0.0090 0.0285 0.2715 0.2666 -0.3757 -6.3087 -4.5922
6 C :pz -0.0256 -0.1867 -0.8633 -1.0127 0.8351 -0.2020 -0.2637
7 C :pz 0.0039 0.1633 0.2417 0.2540 -0.2504 -2.5551 -3.7615
8 C :pz 0.0233 0.1221 0.3672 0.5252 -0.0409 0.3833 14.3900
9 C :pz 0.0066 0.0484 0.2154 0.2643 -0.0854 -1.3722 2.5810
10 C :dxx 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490
11 C :dyy 0.0018 0.0084 0.0063 0.0129 -0.0101 -0.0293 -0.0490
12 C :dzz -0.0010 0.0023 -0.0155 -0.0128 0.0017 -0.0596 -0.0400
13 C :dxx -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016
14 C :dyy -0.0075 -0.0456 -0.0414 -0.0990 0.0688 0.6805 0.6016
15 C :dzz -0.0037 -0.0011 0.0387 0.0087 -0.0019 -0.1338 0.5079
16 C :dxx -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210
17 C :dyy -0.0002 -0.0006 -0.0023 0.0183 0.0447 1.0526 2.8210
18 C :dzz 0.0003 0.0017 -0.0026 0.0246 0.0623 0.7047 4.0462
19 C :fxxz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001
20 C :fyyz -0.0009 -0.0103 -0.0104 -0.0160 0.0090 0.0549 -0.0001
21 C :fzzz -0.0012 -0.0085 -0.0078 -0.0124 0.0069 0.0295 0.0318
22 C :fxxz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653
23 C :fyyz -0.0014 -0.0072 -0.0043 -0.0269 -0.0104 -0.2730 -1.1653
24 C :fzzz -0.0010 -0.0025 0.0022 -0.0145 -0.0165 -0.3452 -1.0253
25 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310
26 C :g500 0.0011 0.0063 0.0055 0.0120 -0.0084 -0.0573 -0.0619
27 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403
28 C :g500 0.0006 0.0031 0.0028 0.0060 -0.0042 -0.0286 -0.0310
29 C :g500 0.0006 0.0034 -0.0023 0.0021 -0.0028 -0.0188 -0.0403
31 O :s -1.0018 0.0249 0.0117 -0.0023 0.0005 0.0409 -0.0066
32 O :s -0.0232 -0.0563 -1.0237 0.0825 0.3136 0.2920 -0.1510
33 O :s 0.0048 -0.0032 0.0259 0.0307 0.0058 0.3539 0.2217
34 O :s 0.0163 0.0000 0.1345 0.3176 0.1193 5.2858 3.9193
35 O :s -0.0061 -0.0444 0.1808 -0.1736 -0.1499 3.7231 -27.8585
36 O :pz 0.0413 0.0629 0.4059 1.1425 -0.0731 0.2212 -0.0407
37 O :pz -0.0205 0.0486 0.0354 0.0948 -0.0456 0.0617 0.2883
38 O :pz -0.0272 -0.2136 -0.3209 -0.6990 0.1438 -3.7836 -4.0614
39 O :pz -0.0087 -0.0111 -0.0981 -0.0697 0.1004 0.1429 3.7703
40 O :dxx 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001
41 O :dyy 0.0023 0.0011 -0.0017 0.0032 -0.0015 -0.0117 -0.0001
42 O :dzz -0.0034 -0.0055 -0.0026 -0.0062 0.0062 -0.0242 0.0058
43 O :dxx 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072
44 O :dyy 0.0002 0.0065 0.0064 0.0170 -0.0081 -0.0247 0.0072
45 O :dzz 0.0141 -0.0073 -0.0270 -0.0176 0.0196 0.2727 0.2031
46 O :dxx 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744
47 O :dyy 0.0009 0.0147 0.0069 0.0576 -0.0082 0.0651 0.6744
48 O :dzz 0.0021 0.0272 0.0191 0.0962 -0.0105 0.2403 1.1919
49 O :fxxz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040
50 O :fyyz -0.0002 -0.0021 0.0011 -0.0023 0.0027 0.0108 0.0040
52 O :fxxz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765
53 O :fyyz -0.0001 0.0189 0.0207 0.0472 -0.0090 0.2432 0.2765
54 O :fzzz -0.0003 0.0185 0.0220 0.0485 -0.0128 0.2072 0.2113
57 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066
59 O :g500 -0.0006 0.0011 0.0016 0.0036 -0.0013 -0.0170 0.0066
60 O :g500 -0.0011 0.0005 0.0016 0.0017 -0.0003 -0.0113 0.0072
Orbital 8 9 10 11 12 13 14
1 C :s -0.0099 0.0000 -0.0033 0.0973 0.0077 0.0216 0.0000
2 C :s -0.1895 0.0000 0.1994 -0.0277 -0.1191 -0.1280 0.0000
3 C :s -3.4373 0.0000 1.0857 -3.5495 -0.2761 7.3047 0.0000
4 C :s -29.9257 0.0000 12.1612 16.4624 1.6409 56.7171 -0.0000
5 C :s 2.7534 -0.0000 8.0033 -5.9819 -2.1406 -0.5459 0.0000
6 C :pz -0.2488 0.0000 -0.2158 0.5051 0.1257 -0.7252 0.0000
7 C :pz 2.7376 -0.0000 8.2576 -9.8348 2.0636 -3.0713 -0.0000
8 C :pz -18.8537 0.0000 -3.0631 29.3171 3.7516 41.9799 -0.0000
9 C :pz 0.8170 -0.0000 2.2949 2.4017 0.1258 0.5801 -0.0000
10 C :dxx 0.0151 0.1902 0.0639 -0.1157 -0.0167 0.0167 0.0800
11 C :dyy 0.0151 -0.1902 0.0639 -0.1157 -0.0167 0.0167 -0.0800
12 C :dzz -0.0959 0.0000 0.0530 -0.1288 -0.1114 0.1172 0.0000
13 C :dxx -0.2259 -0.9047 -1.8519 1.6434 -0.0461 -0.1896 0.2875
14 C :dyy -0.2259 0.9047 -1.8519 1.6434 -0.0461 -0.1896 -0.2875
15 C :dzz 0.9944 -0.0000 2.0366 0.9709 2.0189 -0.8866 -0.0000
16 C :dxx -2.6298 0.6876 -3.2771 5.7320 -1.4552 2.8576 0.6460
17 C :dyy -2.6298 -0.6876 -3.2771 5.7320 -1.4552 2.8576 -0.6460
18 C :dzz -3.3982 -0.0000 -0.6709 7.6883 1.6728 5.8857 -0.0000
19 C :fxxz 0.0155 0.0060 -0.1499 0.0474 -0.0036 -0.0820 0.1064
20 C :fyyz 0.0155 -0.0060 -0.1499 0.0474 -0.0036 -0.0820 -0.1064
21 C :fzzz 0.0831 -0.0000 -0.0070 0.0915 0.0615 -0.1795 -0.0000
22 C :fxxz 1.2450 0.0825 1.0860 -2.6155 0.3041 -2.3974 0.4086
23 C :fyyz 1.2450 -0.0825 1.0860 -2.6155 0.3041 -2.3974 -0.4086
24 C :fzzz 1.3727 -0.0000 1.5978 -2.4023 0.6769 -2.4629 -0.0000
25 C :g500 0.0057 0.0892 0.0712 -0.0813 -0.0015 0.0179 0.0155
26 C :g500 0.0113 -0.0000 0.1424 -0.1626 -0.0029 0.0358 -0.0000
27 C :g500 -0.1098 0.0988 -0.0708 -0.0956 -0.1188 0.1800 0.0823
28 C :g500 0.0057 -0.0892 0.0712 -0.0813 -0.0015 0.0179 -0.0155
29 C :g500 -0.1098 -0.0988 -0.0708 -0.0956 -0.1188 0.1800 -0.0823
30 C :g500 -0.0898 0.0000 -0.1047 0.0169 -0.0923 0.1176 0.0000
31 O :s -0.0257 0.0000 -0.0481 -0.0216 0.1238 0.0603 -0.0000
32 O :s -0.1338 0.0000 0.0987 0.1192 0.2988 0.1134 -0.0000
33 O :s -0.2828 -0.0000 -2.3493 1.1735 -2.6936 -0.6020 0.0000
34 O :s 4.0544 -0.0000 -17.0021 13.4099 -12.2107 -17.4246 0.0000
35 O :s 32.8438 -0.0000 4.7108 -55.6428 19.0147 -51.6490 0.0000
36 O :pz 0.2560 0.0000 0.0973 0.0638 -0.2029 0.4574 0.0000
37 O :pz 0.7003 -0.0000 0.4771 0.4815 0.3903 -1.2523 -0.0000
38 O :pz -5.9869 0.0000 5.3968 -10.4223 -1.5419 13.5554 0.0000
39 O :pz -9.3732 0.0000 -4.8596 6.8689 -5.3912 9.2936 -0.0000
40 O :dxx 0.0129 0.0001 0.0151 0.0047 -0.0512 -0.0273 -0.0418
41 O :dyy 0.0129 -0.0001 0.0151 0.0047 -0.0512 -0.0273 0.0418
42 O :dzz 0.0048 -0.0000 0.0389 0.0189 -0.0462 -0.0266 0.0000
43 O :dxx 0.0215 0.0145 0.0084 0.0200 -0.1621 -0.0650 -0.0137
44 O :dyy 0.0215 -0.0145 0.0084 0.0200 -0.1621 -0.0650 0.0137
45 O :dzz 0.1054 -0.0000 -0.6728 0.6610 -0.1338 -0.4692 0.0000
46 O :dxx 0.0792 -0.1181 -1.2807 1.9886 -2.9724 -1.4494 -1.3385
47 O :dyy 0.0792 0.1181 -1.2807 1.9886 -2.9724 -1.4494 1.3385
48 O :dzz 1.1090 -0.0000 -0.5883 3.2627 -1.9740 -3.0181 -0.0000
49 O :fxxz 0.0161 -0.0024 -0.0175 0.0164 0.0141 -0.0415 0.0126
50 O :fyyz 0.0161 0.0024 -0.0175 0.0164 0.0141 -0.0415 -0.0126
51 O :fzzz -0.0039 -0.0000 0.0044 -0.0159 -0.0034 0.0104 0.0000
52 O :fxxz 0.2278 0.0299 -0.4223 0.6711 0.0821 -0.5657 0.2705
53 O :fyyz 0.2278 -0.0299 -0.4223 0.6711 0.0821 -0.5657 -0.2705
54 O :fzzz 0.1953 -0.0000 -0.3894 0.4974 0.0129 -0.5342 -0.0000
55 O :g500 0.0052 -0.0021 0.0015 -0.0004 -0.0175 -0.0144 -0.0131
56 O :g500 0.0104 0.0000 0.0031 -0.0008 -0.0351 -0.0288 -0.0000
57 O :g500 0.0029 -0.0027 0.0291 0.0098 -0.0400 -0.0065 -0.0406
58 O :g500 0.0052 0.0021 0.0015 -0.0004 -0.0175 -0.0144 0.0131
59 O :g500 0.0029 0.0027 0.0291 0.0098 -0.0400 -0.0065 0.0406
60 O :g500 0.0060 -0.0000 0.0268 0.0114 -0.0132 -0.0085 -0.0000
Orbital 15
2 C :s 0.1606
3 C :s 3.6342
4 C :s -23.5315
5 C :s -5.8189
6 C :pz 0.0723
7 C :pz -16.4755
8 C :pz 12.0046
9 C :pz -1.3483
10 C :dxx -0.1873
11 C :dyy -0.1873
12 C :dzz 0.4050
13 C :dxx 3.3827
14 C :dyy 3.3827
15 C :dzz -6.8528
16 C :dxx 4.5910
17 C :dyy 4.5910
18 C :dzz 1.6171
19 C :fxxz 0.1449
20 C :fyyz 0.1449
21 C :fzzz -0.1299
22 C :fxxz -3.1114
23 C :fyyz -3.1114
24 C :fzzz -4.1213
25 C :g500 -0.1290
26 C :g500 -0.2580
27 C :g500 0.3653
28 C :g500 -0.1290
29 C :g500 0.3653
30 C :g500 0.4400
31 O :s 0.0298
32 O :s 0.3638
33 O :s 5.2117
34 O :s 33.4609
35 O :s -23.3717
36 O :pz -0.0205
37 O :pz -0.7274
38 O :pz -5.6818
39 O :pz 7.4024
42 O :dzz -0.0254
43 O :dxx 0.1355
44 O :dyy 0.1355
45 O :dzz 0.7801
46 O :dxx 4.2266
47 O :dyy 4.2266
48 O :dzz 0.3694
51 O :fzzz 0.0161
52 O :fxxz 0.7097
53 O :fyyz 0.7097
54 O :fzzz 0.8525
60 O :g500 -0.0176
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504
2 C :px -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885
3 C :px -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098
4 C :px -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383
5 C :dxz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312
6 C :dxz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500
7 C :dxz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549
8 C :fxxx 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
9 C :fxyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
10 C :fxzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879
11 C :fxxx -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
12 C :fxyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
13 C :fxzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473
14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726
17 O :px 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163
18 O :px -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152
19 O :px -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276
20 O :px -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952
21 O :dxz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838
22 O :dxz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044
23 O :dxz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126
24 O :fxxx -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
25 O :fxyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
26 O :fxzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687
27 O :fxxx 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
28 O :fxyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
29 O :fxzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851
30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881
Orbital 8 9 10 11
1 C :px -0.0000 0.5444 0.6838 0.8921
2 C :px 0.0000 -0.9761 -1.6486 -7.3043
3 C :px 0.0000 -0.7649 15.7659 0.8126
4 C :px 0.0000 -0.8142 -0.1482 -0.6846
5 C :dxz -0.0000 -0.2520 0.9333 -1.3367
6 C :dxz 0.0000 -0.8222 -4.5130 1.2621
7 C :dxz 0.0000 -2.2533 2.0517 -1.7075
8 C :fxxx -0.0183 -0.0013 -0.1562 0.1739
9 C :fxyy 0.0550 -0.0013 -0.1562 0.1739
10 C :fxzz 0.0000 -0.2391 -0.1936 -0.2042
11 C :fxxx 0.2294 -0.1023 -1.7632 -1.1086
12 C :fxyy -0.6883 -0.1023 -1.7632 -1.1086
13 C :fxzz 0.0000 -1.9532 -1.8358 -0.5844
14 C :g500 0.0169 -0.0098 0.4041 -0.3124
15 C :g500 -0.0507 -0.0098 0.4041 -0.3124
16 C :g500 -0.0000 -0.2123 0.3732 -0.3291
17 O :px -0.0000 -0.4489 0.1617 -0.3622
18 O :px 0.0000 -0.2273 1.2317 -4.1235
19 O :px -0.0000 8.2317 -5.2210 22.9204
20 O :px -0.0000 1.6044 -3.1703 1.1673
21 O :dxz -0.0000 0.0468 -0.0087 0.0581
22 O :dxz 0.0000 -0.7456 0.0442 -1.6415
23 O :dxz 0.0000 0.8744 1.4932 -3.8094
24 O :fxxx 0.0035 -0.0171 0.0208 -0.0652
25 O :fxyy -0.0104 -0.0171 0.0208 -0.0652
26 O :fxzz 0.0000 0.0241 -0.0177 0.0966
27 O :fxxx -0.0298 -0.3959 0.5329 -2.0331
28 O :fxyy 0.0894 -0.3959 0.5329 -2.0331
29 O :fxzz 0.0000 -0.7732 0.3439 -1.4737
30 O :g500 0.0032 0.0388 -0.0110 0.0618
31 O :g500 -0.0096 0.0388 -0.0110 0.0618
32 O :g500 -0.0000 0.0589 0.0422 -0.0228
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.9458 -0.1250 -0.3060 0.1747 0.4652 1.1194 0.2504
2 C :py -0.2680 1.3856 0.5699 -2.8423 1.0118 2.8395 -8.1885
3 C :py -0.2891 -1.9642 -6.2233 1.1741 -13.5709 -9.0534 4.8098
4 C :py -0.2329 2.0828 -0.8521 -2.5947 -0.8197 0.2625 -1.9383
5 C :dyz 0.0533 0.0347 0.0393 -0.1976 -0.3497 0.2707 -0.2312
6 C :dyz -0.1465 0.4336 -0.5078 -0.9655 0.2539 -0.3809 -2.6500
7 C :dyz 0.0149 0.4527 -0.6998 -2.0467 -3.5898 0.6190 -1.6549
8 C :fxxy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
9 C :fyyy 0.0064 -0.0007 0.0227 0.0182 0.0893 0.0109 0.0367
10 C :fyzz 0.0106 0.0322 0.0235 -0.0731 -0.0276 0.1150 -0.0879
11 C :fxxy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
12 C :fyyy -0.0097 0.3219 0.4591 -0.4781 1.0255 1.0257 -1.4550
13 C :fyzz -0.0172 0.4076 0.3952 -0.7648 0.5626 1.2218 -1.6473
14 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
15 C :g500 0.0138 -0.0122 0.0209 0.0002 -0.0883 0.0557 0.0462
16 C :g500 0.0139 -0.0049 0.0245 -0.0204 -0.1486 0.1001 0.0726
17 O :py 0.9238 -0.2239 0.0203 -0.4928 0.3970 -0.3805 0.5163
18 O :py -0.0204 -0.0127 0.2528 0.0125 -0.9122 0.7612 0.4152
19 O :py -0.0427 -1.2714 0.0226 3.7858 7.4290 -5.0489 6.5276
20 O :py -0.1652 -1.1034 3.8036 4.3392 4.6589 1.3011 3.7952
21 O :dyz -0.0173 0.0061 -0.0060 -0.0122 0.0286 -0.0593 -0.0838
22 O :dyz -0.0725 0.1348 0.0656 -0.2818 -0.4822 0.4182 -0.5044
23 O :dyz -0.0485 0.4167 -0.5398 -1.3120 -0.5232 -0.3708 -4.4126
24 O :fxxy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
25 O :fyyy -0.0008 0.0016 0.0052 -0.0032 -0.0190 0.0155 -0.0016
26 O :fyzz 0.0106 -0.0134 0.0010 0.0267 0.0232 -0.0187 0.0687
27 O :fxxy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
28 O :fyyy 0.0004 0.0426 0.0955 -0.1261 -0.5182 0.4278 -0.0767
29 O :fyzz 0.0096 -0.0211 0.1605 0.0504 -0.5242 0.4717 0.5851
30 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
31 O :g500 0.0036 -0.0010 -0.0096 -0.0037 0.0241 -0.0287 -0.0263
32 O :g500 -0.0003 0.0064 -0.0124 -0.0213 0.0129 -0.0219 -0.0881
Orbital 8 9 10 11
1 C :py -0.0000 0.5444 0.6838 0.8921
2 C :py -0.0000 -0.9761 -1.6486 -7.3043
3 C :py 0.0000 -0.7649 15.7659 0.8126
4 C :py 0.0000 -0.8142 -0.1482 -0.6846
5 C :dyz 0.0000 -0.2520 0.9333 -1.3367
6 C :dyz -0.0000 -0.8222 -4.5130 1.2621
7 C :dyz 0.0000 -2.2533 2.0517 -1.7075
8 C :fxxy 0.0550 -0.0013 -0.1562 0.1739
9 C :fyyy -0.0183 -0.0013 -0.1562 0.1739
10 C :fyzz 0.0000 -0.2391 -0.1936 -0.2042
11 C :fxxy -0.6883 -0.1023 -1.7632 -1.1086
12 C :fyyy 0.2294 -0.1023 -1.7632 -1.1086
13 C :fyzz 0.0000 -1.9532 -1.8358 -0.5844
14 C :g500 -0.0507 -0.0098 0.4041 -0.3124
15 C :g500 0.0169 -0.0098 0.4041 -0.3124
16 C :g500 0.0000 -0.2123 0.3732 -0.3291
17 O :py -0.0000 -0.4489 0.1617 -0.3622
18 O :py 0.0000 -0.2273 1.2317 -4.1235
19 O :py -0.0000 8.2317 -5.2210 22.9204
20 O :py -0.0000 1.6044 -3.1703 1.1673
21 O :dyz -0.0000 0.0468 -0.0087 0.0581
22 O :dyz 0.0000 -0.7456 0.0442 -1.6415
23 O :dyz -0.0000 0.8744 1.4932 -3.8094
24 O :fxxy -0.0104 -0.0171 0.0208 -0.0652
25 O :fyyy 0.0035 -0.0171 0.0208 -0.0652
26 O :fyzz 0.0000 0.0241 -0.0177 0.0966
27 O :fxxy 0.0894 -0.3959 0.5329 -2.0331
28 O :fyyy -0.0298 -0.3959 0.5329 -2.0331
29 O :fyzz 0.0000 -0.7732 0.3439 -1.4737
30 O :g500 -0.0096 0.0388 -0.0110 0.0618
31 O :g500 0.0032 0.0388 -0.0110 0.0618
32 O :g500 -0.0000 0.0589 0.0422 -0.0228
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3804 0.1601 1.0835 0.4098 -2.3264 -1.1732 -1.1793
2 C :dxy -1.8094 0.5751 -7.5148 -5.6006 9.9312 9.8075 1.7628
3 C :dxy 1.3751 1.2920 0.7276 -0.8108 -1.0092 0.1066 -0.6851
4 C :fxyz 0.0119 0.2127 -0.1918 -0.3499 -0.2239 0.7478 -0.1952
5 C :fxyz 0.1651 0.8172 -0.0643 -2.7853 0.1812 1.2934 -1.4870
6 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710
7 C :g500 0.1784 0.0310 0.6048 0.3218 -1.0679 -0.7814 -0.4710
8 C :g500 0.1976 0.1646 0.5496 0.0105 -1.1466 -0.4566 -0.6682
9 O :dxy 0.0001 -0.0835 0.0260 0.0309 -0.0080 -0.0715 0.1748
10 O :dxy 0.0290 -0.0274 -0.0016 0.2864 -0.3737 -0.1087 0.5458
11 O :dxy -0.2361 -2.6770 1.1538 3.9057 0.4226 -3.1071 2.0676
12 O :fxyz -0.0048 0.0251 -0.0311 -0.0397 0.0246 0.0875 0.0080
13 O :fxyz 0.0598 0.5410 -0.2663 -0.9549 -0.6125 2.0292 -1.8595
14 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236
15 O :g500 -0.0042 -0.0262 0.0066 0.0446 0.0008 -0.0281 0.1236
16 O :g500 -0.0055 -0.0813 0.0555 0.1181 0.0427 -0.2122 0.1820
Orbital 8 9 10
1 C :dxy 0.0000 0.0946 -0.6701
2 C :dxy 0.0000 -2.0157 8.6977
3 C :dxy 0.0000 -0.2778 -0.4490
4 C :fxyz 0.0000 -0.1804 -0.4588
5 C :fxyz 0.0000 -1.2431 0.2530
6 C :g500 -0.2907 0.2414 -1.0212
7 C :g500 0.2907 0.2414 -1.0212
8 C :g500 0.0000 -0.9877 -1.0632
9 O :dxy -0.0000 0.0745 0.0932
10 O :dxy 0.0000 0.8903 0.0366
11 O :dxy -0.0000 1.2571 -0.3099
12 O :fxyz 0.0000 -0.1651 -0.0806
13 O :fxyz 0.0000 -0.0281 -0.0420
14 O :g500 0.0059 0.0669 0.0238
15 O :g500 -0.0059 0.0669 0.0238
16 O :g500 -0.0000 0.0813 0.1081
Total CPU time used in SIRIUS : 2.57 seconds
Total wall time used in SIRIUS : 0.94 seconds
Date and time (Linux) : Wed Jan 22 14:33:29 2020
Host name : nazare053.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.7191
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4022
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 : -110.0420981902912985
Iter. 1: Coupled cluster CC2 energy : -110.0420886719161047
Iter. 2: Coupled cluster CC2 energy : -110.0431825738632057
Iter. 3: Coupled cluster CC2 energy : -110.0432751365446506
Iter. 4: Coupled cluster CC2 energy : -110.0432404534400490
Iter. 5: Coupled cluster CC2 energy : -110.0432397181164390
Iter. 6: Coupled cluster CC2 energy : -110.0432413061832335
Iter. 7: Coupled cluster CC2 energy : -110.0432412991935394
CC2 energy converged to within 0.10D-07 is -110.043241299194
Final 2-norm of the CC vector function: 7.95419068D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.7103149627
Total MP2 energy: -110.0420981903
Total CC2 energy: -110.0432412992
+--------------------------------------------+
! 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 0.4070312807 11.0758845651
2 0.4626661541 12.5897864811
3 0.5865873296 15.9618531987
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.636210018474472
@@ 1 2 -109.580575145058958
@@ 1 3 -109.456653969583016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1378 %
Double Excitation Contribution : 2.8622 %
||T1||/||T2|| : 5.8257
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 | | 0.978824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.036675 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.062097 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.070698 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.036560 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.043998 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.034143 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.034143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.197117
Printed all double excitations greater than 0.033836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4778 %
Double Excitation Contribution : 2.5222 %
||T1||/||T2|| : 6.2167
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 | | 0.971829 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.050509 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.088200 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.047485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197462
Printed all double excitations greater than 0.031763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7832 %
Double Excitation Contribution : 4.2168 %
||T1||/||T2|| : 4.7660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.958742 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.070486 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.046782 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.049676 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.049354 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.049354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041070
--------------------------
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 0.3776291207 10.2758110931
2 0.4289644115 11.6727154143
3 0.5559969798 15.1294474366
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.665612178462055
@@ 1 2 -109.614276887670698
@@ 1 3 -109.487244319405107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4445 %
Double Excitation Contribution (+/-): 0.1316 % / 0.4240 %
||T1||/||T2|| : 13.3795
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 | | 0.867953 |
| 1 1 | 2 3 | 112 | | 0.455475 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.021304 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.014960 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.021147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199444
Printed all double excitations greater than 0.014907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2835 %
Double Excitation Contribution (+/-): 0.1440 % / 0.5725 %
||T1||/||T2|| : 11.7711
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 | | -0.458769 |
| 1 1 | 2 3 | 112 | | 0.855069 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.041446 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.023850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8039 %
Double Excitation Contribution (+/-): 0.3967 % / 0.7994 %
||T1||/||T2|| : 9.0889
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.938110 |
| 1 1 | 3 3 | 113 | | -0.208367 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 168 56 | (-) 14084 | 0.023208 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | (-) 19757 | 0.023208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021873
*******************************************************************************
--------------------------
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 0.3971060947 10.8058065153
2 0.5850000749 15.9186618017
3 0.5991394294 16.3034132081
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.646135204483329
@@ 2 2 -109.458241224268178
@@ 2 3 -109.444101869816237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7054 %
Double Excitation Contribution : 3.2946 %
||T1||/||T2|| : 5.4178
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 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076997 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.090816 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041629 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4610 %
Double Excitation Contribution : 2.5390 %
||T1||/||T2|| : 6.1956
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 | | 0.959400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.040120 |
| 2 1 1 1 | 8 34 2 2 | 39 89 | 14471 | 0.032439 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.041882 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.054180 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.038079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5553 %
Double Excitation Contribution : 4.4447 %
||T1||/||T2|| : 4.6367
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 | | 0.946768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.070065 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.052813 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.050469 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.044744 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.054597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042165
*******************************************************************************
--------------------------
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 0.3701018096 10.0709825383
2 0.5262913075 14.3211149749
3 0.5947726313 16.1845865876
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.673139489576300
@@ 2 2 -109.516949991686289
@@ 2 3 -109.448468667903583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1113 % / 0.4742 %
||T1||/||T2|| : 13.0313
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 | | 0.949575 |
| 2 1 | 3 3 | 65 | | 0.232419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020813 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.031201 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.021741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3499 %
Double Excitation Contribution (+/-): 0.1403 % / 0.5098 %
||T1||/||T2|| : 12.3626
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 | | 0.247973 |
| 2 1 | 2 3 | 64 | | 0.892845 |
| 2 1 | 3 3 | 65 | | -0.313166 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.024490 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.023805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4365 %
Double Excitation Contribution (+/-): 0.4673 % / 1.0962 %
||T1||/||T2|| : 7.9348
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 | | 0.966336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.032770 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.026826 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025566 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | (-) 7205 | 0.027162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025008
*******************************************************************************
--------------------------
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 0.3971060947 10.8058065153
2 0.5850000749 15.9186618016
3 0.5991394294 16.3034132081
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.646135204483329
@@ 3 2 -109.458241224268548
@@ 3 3 -109.444101869816208
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7054 %
Double Excitation Contribution : 3.2946 %
||T1||/||T2|| : 5.4178
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 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.076997 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.090816 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.041629 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.058511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036302
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4610 %
Double Excitation Contribution : 2.5390 %
||T1||/||T2|| : 6.1956
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 | | 0.959400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.040120 |
| 3 1 1 1 | 8 34 3 2 | 70 89 | 14502 | 0.032439 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.041882 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.054180 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.038079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.197445
Printed all double excitations greater than 0.031868
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5553 %
Double Excitation Contribution : 4.4447 %
||T1||/||T2|| : 4.6367
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 | | 0.946768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.070065 |
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.044744 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054597 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.050469 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.052813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.195505
Printed all double excitations greater than 0.042165
*******************************************************************************
--------------------------
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 0.3701018096 10.0709825383
2 0.5262913075 14.3211149749
3 0.5947726313 16.1845865876
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.673139489576315
@@ 3 2 -109.516949991686445
@@ 3 3 -109.448468667903541
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4146 %
Double Excitation Contribution (+/-): 0.1113 % / 0.4742 %
||T1||/||T2|| : 13.0313
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 | | 0.949575 |
| 3 1 | 3 3 | 65 | | 0.232419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.020813 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.031201 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.021741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199414
Printed all double excitations greater than 0.015303
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3499 %
Double Excitation Contribution (+/-): 0.1403 % / 0.5098 %
||T1||/||T2|| : 12.3626
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 | | 0.247973 |
| 3 1 | 2 3 | 64 | | 0.892845 |
| 3 1 | 3 3 | 65 | | -0.313166 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.024490 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.023805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4365 %
Double Excitation Contribution (+/-): 0.4673 % / 1.0962 %
||T1||/||T2|| : 7.9348
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 | | 0.966336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.032770 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | (-) 7236 | 0.027162 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.025566 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | (-) 7205 | 0.026826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198430
Printed all double excitations greater than 0.025008
*******************************************************************************
--------------------------
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 0.6998102978 19.0428068883
2 0.9044920680 24.6124811769
3 0.9387056728 25.5434807233
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.343431001366795
@@ 4 2 -109.138749231205978
@@ 4 3 -109.104535626369142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 19.0428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9525 %
Double Excitation Contribution : 3.0475 %
||T1||/||T2|| : 5.6404
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 | | 0.981834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.049026 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.059672 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.059737 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.047482 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.047870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196929
Printed all double excitations greater than 0.034914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7096 %
Double Excitation Contribution : 4.2904 %
||T1||/||T2|| : 4.7231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.969049 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.063318 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.053470 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.053470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7453 %
Double Excitation Contribution : 4.2547 %
||T1||/||T2|| : 4.7438
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 | | 0.676099 |
| 3 2 | 1 1 | 49 | | 0.676099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.045490 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.045490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195699
Printed all double excitations greater than 0.041254
*******************************************************************************
--------------------------
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 0.6831835384 18.5903697492
2 0.9032939489 24.5798786988
3 0.9326475197 25.3786299918
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.360057760799549
@@ 4 2 -109.139947350264578
@@ 4 3 -109.110593779465447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4205 %
Double Excitation Contribution (+/-): 0.1098 % / 0.4697 %
||T1||/||T2|| : 13.0983
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 | | 0.991199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.021696 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.027421 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.019035 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199420
Printed all double excitations greater than 0.015225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5243 %
Double Excitation Contribution (+/-): 0.4186 % / 1.0571 %
||T1||/||T2|| : 8.1710
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.981532 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.030172 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | (-) 30696 | 0.027004 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | (-) 30727 | 0.027004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198519
Printed all double excitations greater than 0.024296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.3786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5548 %
Double Excitation Contribution (+/-): 0.4707 % / 0.9745 %
||T1||/||T2|| : 8.2580
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 | | 0.678128 |
| 3 2 | 1 1 | 49 | | 0.678128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005011 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | -0.006257 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.006221 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005011 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | 0.006257 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.009453 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.008847 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.009453 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.006221 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.008847 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.005936 |
| 4 2 2 1 | 1 1 1 3 | 94 63 | (-) 10262 | -0.005056 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.006014 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.006661 |
| 1 2 3 1 | 40 3 1 3 | 149 65 | (-) 10645 | 0.005162 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.006661 |
| 3 1 1 2 | 3 1 3 1 | 65 94 | (-) 15317 | -0.005162 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.006014 |
| 3 1 1 2 | 1 17 3 1 | 63 110 | (-) 17939 | 0.005056 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.005936 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.005587 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.007032 |
| 4 1 1 1 | 14 45 1 2 | 14 100 | (+) 37800 | 0.005461 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.007894 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.016997 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.022501 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | -0.005975 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | 0.005044 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.014181 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.017957 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006242 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007801 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | (+) 37913 | 0.006149 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | -0.007177 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.005587 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.007032 |
| 4 1 1 1 | 11 54 1 3 | 11 164 | (+) 44837 | 0.005461 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.007894 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.016997 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.022501 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | -0.005975 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | 0.005044 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.014181 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.017957 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006242 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007801 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | (+) 44950 | 0.006149 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | -0.007177 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.015398 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.017241 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | 0.013162 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | -0.014267 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | 0.005248 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | -0.005613 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.008224 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.008288 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.011650 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.012999 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | -0.005658 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | 0.006183 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.013733 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | 0.016398 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | -0.009021 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010058 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.015398 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.017241 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | 0.013162 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | -0.014267 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | 0.005248 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | -0.005613 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.008224 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.008288 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.011650 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.012999 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | -0.005658 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | 0.006183 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.012353 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | 0.014624 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | -0.008644 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008549 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.012353 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | -0.012733 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | 0.014624 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | 0.008252 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | -0.008644 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008420 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008549 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.013733 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | 0.016398 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | -0.009021 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010058 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | 0.012733 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | -0.008252 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.004809
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 : -110.0432412991935394
Iter. 1: Coupled cluster CCSD energy : -110.0481038060109285
Iter. 2: Coupled cluster CCSD energy : -110.0517391707614365
Iter. 3: Coupled cluster CCSD energy : -110.0517232711707152
Iter. 4: Coupled cluster CCSD energy : -110.0516773522141705
Iter. 5: Coupled cluster CCSD energy : -110.0516828050806026
Iter. 6: Coupled cluster CCSD energy : -110.0516826292975594
Iter. 7: Coupled cluster CCSD energy : -110.0516823795836814
Iter. 8: Coupled cluster CCSD energy : -110.0516824216688150
Iter. 9: Coupled cluster CCSD energy : -110.0516824257188091
CCSD energy converged to within 0.10D-07 is -110.051682425719
Final 2-norm of the CC vector function: 6.11228448D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.0432412992
Total CCSD energy: -110.0516824257
+--------------------------------------------+
! 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 0.4064762119 11.0607803753
2 0.4601862666 12.5223053073
3 0.5947373732 16.1836271650
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.645206213778067
@@ 1 2 -109.591496159168045
@@ 1 3 -109.456945052560613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2570 %
Double Excitation Contribution : 3.7430 %
||T1||/||T2|| : 5.0712
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 | | 0.973973 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.065260 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.085278 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.049381 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.059042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196221
Printed all double excitations greater than 0.038693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3399 %
Double Excitation Contribution : 3.6601 %
||T1||/||T2|| : 5.1304
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 | | 0.965139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.063899 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.103011 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.075335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.196306
Printed all double excitations greater than 0.038263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8274 %
Double Excitation Contribution : 4.1726 %
||T1||/||T2|| : 4.7923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.937376 |
| 1 1 | 3 3 | 113 | | -0.220370 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.060895 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.043682 |
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.042585 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.053472 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.042275 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.042275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195783
Printed all double excitations greater than 0.040854
--------------------------
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 0.3775954876 10.2748958894
2 0.4284087083 11.6575939599
3 0.5600415225 15.2395050420
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.674086938104978
@@ 1 2 -109.623273717437485
@@ 1 3 -109.491640903227974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3135 %
Double Excitation Contribution (+/-): 0.1254 % / 0.5610 %
||T1||/||T2|| : 12.0282
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 | | 0.868817 |
| 1 1 | 2 3 | 112 | | 0.452114 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.023515 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017253 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.025223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199312
Printed all double excitations greater than 0.016570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1046 %
Double Excitation Contribution (+/-): 0.1287 % / 0.7668 %
||T1||/||T2|| : 10.5203
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 | | -0.454062 |
| 1 1 | 2 3 | 112 | | 0.855292 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.047009 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.028970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8462 %
Double Excitation Contribution (+/-): 0.3491 % / 0.8047 %
||T1||/||T2|| : 9.2557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.923401 |
| 1 1 | 3 3 | 113 | | -0.248888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.024297 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.023780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198843
Printed all double excitations greater than 0.021483
*******************************************************************************
--------------------------
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 0.3950179574 10.7489854081
2 0.5834562907 15.8766532951
3 0.6068033939 16.5119602925
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.656664468339073
@@ 2 2 -109.468226135051395
@@ 2 3 -109.444879031774732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6047 %
Double Excitation Contribution : 4.3953 %
||T1||/||T2|| : 4.6639
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 | | 0.970133 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082599 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105559 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.051778 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6023 %
Double Excitation Contribution : 3.3977 %
||T1||/||T2|| : 5.3322
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 | | 0.959455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.047020 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.046745 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.067050 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.040920 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.049209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6210 %
Double Excitation Contribution : 4.3790 %
||T1||/||T2|| : 4.6729
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 | | 0.949825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.060296 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.046752 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056781 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.048269 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.049368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041852
*******************************************************************************
--------------------------
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 0.3685546924 10.0288833365
2 0.5248815064 14.2827523362
3 0.6015229697 16.3682726409
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.683127733347661
@@ 2 2 -109.526800919289201
@@ 2 3 -109.450159455971374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1983 %
Double Excitation Contribution (+/-): 0.1016 % / 0.7001 %
||T1||/||T2|| : 11.1239
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 | | 0.948973 |
| 2 1 | 3 3 | 65 | | 0.232490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026487 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039302 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018579 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1295 %
Double Excitation Contribution (+/-): 0.1320 % / 0.7385 %
||T1||/||T2|| : 10.6714
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 | | 0.243928 |
| 2 1 | 2 3 | 64 | | 0.892687 |
| 2 1 | 3 3 | 65 | | -0.312771 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.030674 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.030828 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019195 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.020189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5063 %
Double Excitation Contribution (+/-): 0.3900 % / 1.1036 %
||T1||/||T2|| : 8.1209
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 | | 0.962953 |
| 2 1 | 3 2 | 34 | | 0.211453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.028361 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.028931 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024443
*******************************************************************************
--------------------------
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 0.3950179574 10.7489854081
2 0.5834562907 15.8766532951
3 0.6068033939 16.5119602925
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.656664468339073
@@ 3 2 -109.468226135051012
@@ 3 3 -109.444879031774704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6047 %
Double Excitation Contribution : 4.3953 %
||T1||/||T2|| : 4.6639
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 | | 0.970133 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.082599 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.105559 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.051778 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.076751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.195555
Printed all double excitations greater than 0.041930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6023 %
Double Excitation Contribution : 3.3977 %
||T1||/||T2|| : 5.3322
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 | | 0.959455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.047020 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.046745 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.067050 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.040920 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.049209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196573
Printed all double excitations greater than 0.036866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6210 %
Double Excitation Contribution : 4.3790 %
||T1||/||T2|| : 4.6729
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 | | 0.949825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.060296 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049368 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.056781 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.048269 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.046752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195572
Printed all double excitations greater than 0.041852
*******************************************************************************
--------------------------
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 0.3685546924 10.0288833365
2 0.5248815064 14.2827523362
3 0.6015229697 16.3682726409
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.683127733347675
@@ 3 2 -109.526800919288917
@@ 3 3 -109.450159455971345
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1983 %
Double Excitation Contribution (+/-): 0.1016 % / 0.7001 %
||T1||/||T2|| : 11.1239
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 | | 0.948973 |
| 3 1 | 3 3 | 65 | | 0.232490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.026487 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.039302 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.018579 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.029733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1295 %
Double Excitation Contribution (+/-): 0.1320 % / 0.7385 %
||T1||/||T2|| : 10.6714
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 | | 0.243928 |
| 3 1 | 2 3 | 64 | | 0.892687 |
| 3 1 | 3 3 | 65 | | -0.312771 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.030674 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.030828 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019195 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.020189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199128
Printed all double excitations greater than 0.018660
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5063 %
Double Excitation Contribution (+/-): 0.3900 % / 1.1036 %
||T1||/||T2|| : 8.1209
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 | | 0.962953 |
| 3 1 | 3 2 | 34 | | 0.211453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.028361 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.028931 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.024622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198501
Printed all double excitations greater than 0.024443
*******************************************************************************
--------------------------
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 0.6945986304 18.9009902038
2 0.9058743796 24.6500957904
3 0.9373332764 25.5061359163
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.357083795307446
@@ 4 2 -109.145808046075146
@@ 4 3 -109.114349149340526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1240 %
Double Excitation Contribution : 4.8760 %
||T1||/||T2|| : 4.4169
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 | | 0.972455 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.058191 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.046668 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.046668 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.071904 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.079720 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.057482 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.061805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.195063
Printed all double excitations greater than 0.044163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5059 %
Double Excitation Contribution : 5.4941 %
||T1||/||T2|| : 4.1474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.960545 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.057740 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.049203 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.049203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.194428
Printed all double excitations greater than 0.046879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6121 %
Double Excitation Contribution : 8.3879 %
||T1||/||T2|| : 3.3048
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 | | 0.655919 |
| 3 2 | 1 1 | 49 | | 0.655919 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.118708 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.077534 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.083624 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.077534 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.083624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.191428
Printed all double excitations greater than 0.057924
*******************************************************************************
--------------------------
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 0.6793246925 18.4853652111
2 0.9045528665 24.6141355878
3 0.9336030626 25.4046316366
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.372357733211516
@@ 4 2 -109.147129559245386
@@ 4 3 -109.118079363095660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1103 %
Double Excitation Contribution (+/-): 0.1077 % / 0.7821 %
||T1||/||T2|| : 10.5542
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 | | 0.989747 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.029885 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.038615 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021211 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.027548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3079 %
Double Excitation Contribution (+/-): 0.3594 % / 1.3327 %
||T1||/||T2|| : 7.6221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.979244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.027703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.198301
Printed all double excitations greater than 0.026016
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.4046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2421 %
Double Excitation Contribution (+/-): 0.3943 % / 1.3636 %
||T1||/||T2|| : 7.4757
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 | | 0.674475 |
| 3 2 | 1 1 | 49 | | 0.674475 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.030349 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.030349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198234
Printed all double excitations greater than 0.026517
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 : -110.0516824257188091
Iter. 1: Coupled cluster CC3 energy : -110.0601801353206355
Iter. 2: Coupled cluster CC3 energy : -110.0602984843409757
Iter. 3: Coupled cluster CC3 energy : -110.0604326302830884
Iter. 4: Coupled cluster CC3 energy : -110.0604498160133744
Iter. 5: Coupled cluster CC3 energy : -110.0604452358721517
Iter. 6: Coupled cluster CC3 energy : -110.0604453996806313
Iter. 7: Coupled cluster CC3 energy : -110.0604456159891811
Iter. 8: Coupled cluster CC3 energy : -110.0604455827312620
Iter. 9: Coupled cluster CC3 energy : -110.0604455850200054
CC3 energy converged to within 0.10D-07 is -110.060445585020
Final 2-norm of the CC vector function: 1.84140637D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.0516824257
Total CC3 energy: -110.0604455850
+--------------------------------------------+
! 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= 0.594737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4054370041 11.0325020928
2 0.4590525525 12.4914553783
3 0.5916491644 16.0995927296
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.655008580872078
@@ 1 2 -109.601393032531433
@@ 1 3 -109.468796420635627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4158 %
Double Excitation Contribution : 4.5842 %
||T1||/||T2|| : 4.5623
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 | | 0.969738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046320 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075503 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094535 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054587 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7682 %
Double Excitation Contribution : 4.2318 %
||T1||/||T2|| : 4.7572
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 | | 0.962356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068756 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111943 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.078755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4364 %
Double Excitation Contribution : 5.5636 %
||T1||/||T2|| : 4.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.937513 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.077205 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.051940 |
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.048787 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.072478 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.048425 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.049957 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.049957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047175
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= 0.591649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405436 11.032472
2 0.459051 12.491408
3 0.591644 16.099448
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.468801725168973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4158 %
Double Excitation Contribution : 4.5842 %
||T1||/||T2|| : 4.5623
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 | | 0.969738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.046320 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.075503 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094535 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054587 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7682 %
Double Excitation Contribution : 4.2318 %
||T1||/||T2|| : 4.7572
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 | | 0.962356 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068756 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111943 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.078755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4364 %
Double Excitation Contribution : 5.5636 %
||T1||/||T2|| : 4.1199
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.937514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.077205 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | -0.051940 |
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.048787 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.072477 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.048425 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | 0.049957 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | 0.049957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.194357
Printed all double excitations greater than 0.047175
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= 0.459051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405465 11.033272
2 0.459055 12.491511
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.601391004431420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4566 %
Double Excitation Contribution : 4.5434 %
||T1||/||T2|| : 4.5837
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 | | 0.969947 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.045755 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074957 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.094048 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054356 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195404
Printed all double excitations greater than 0.042630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7945 %
Double Excitation Contribution : 4.2055 %
||T1||/||T2|| : 4.7727
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 | | 0.962500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.068510 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | -0.111486 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | 0.078643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195749
Printed all double excitations greater than 0.041015
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.405465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.405478 11.033605
Converged root to diff. -0.000012 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.654968034439534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4714 %
Double Excitation Contribution : 4.5286 %
||T1||/||T2|| : 4.5915
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 | | 0.970023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.045553 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | -0.074757 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | -0.093869 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.054278 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | 0.061531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.195419
Printed all double excitations greater than 0.042561
--------------------------
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= 0.560042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3777835926 10.2800144865
2 0.4285198782 11.6606190477
3 0.5589124132 15.2087804156
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.682661992417650
@@ 1 2 -109.631925706805617
@@ 1 3 -109.501533171807679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.1565 % / 0.6684 %
||T1||/||T2|| : 10.9644
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 | | 0.871598 |
| 1 1 | 2 3 | 112 | | 0.445178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.027099 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018517 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9159 %
Double Excitation Contribution (+/-): 0.1614 % / 0.9227 %
||T1||/||T2|| : 9.5522
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 | | -0.438854 |
| 1 1 | 2 3 | 112 | | 0.862363 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053169 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2088 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4568 %
Double Excitation Contribution (+/-): 0.4931 % / 1.0501 %
||T1||/||T2|| : 7.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.926289 |
| 1 1 | 3 3 | 113 | | -0.233750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.032637 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.031777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024845
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= 0.558912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377783 10.279987
2 0.428518 11.660581
3 0.558909 15.208693
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.501536390586153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1750 %
Double Excitation Contribution (+/-): 0.1565 % / 0.6684 %
||T1||/||T2|| : 10.9644
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 | | 0.871600 |
| 1 1 | 2 3 | 112 | | 0.445174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.027100 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018517 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026934 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9159 %
Double Excitation Contribution (+/-): 0.1614 % / 0.9227 %
||T1||/||T2|| : 9.5522
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 | | -0.438851 |
| 1 1 | 2 3 | 112 | | 0.862364 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.053169 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.198913
Printed all double excitations greater than 0.020824
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4568 %
Double Excitation Contribution (+/-): 0.4931 % / 1.0501 %
||T1||/||T2|| : 7.9875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 56 | | -0.926289 |
| 1 1 | 3 3 | 113 | | -0.233750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.032637 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.031777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198451
Printed all double excitations greater than 0.024845
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= 0.428518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377767 10.279560
2 0.428494 11.659904
Converged root to diff. 0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.631951985606122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1807 %
Double Excitation Contribution (+/-): 0.1553 % / 0.6640 %
||T1||/||T2|| : 11.0025
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 | | 0.871488 |
| 1 1 | 2 3 | 112 | | 0.445472 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026913 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018467 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199179
Printed all double excitations greater than 0.018103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9243 %
Double Excitation Contribution (+/-): 0.1600 % / 0.9157 %
||T1||/||T2|| : 9.5898
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 | | -0.439495 |
| 1 1 | 2 3 | 112 | | 0.862094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.052857 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | 0.030321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020743
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377761 10.279411
Converged root to diff. 0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.682684160356530
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1825 %
Double Excitation Contribution (+/-): 0.1548 % / 0.6627 %
||T1||/||T2|| : 11.0145
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 | | 0.871512 |
| 1 1 | 2 3 | 112 | | 0.445453 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.026863 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018451 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | 0.026845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199181
Printed all double excitations greater than 0.018084
*******************************************************************************
--------------------------
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= 0.606803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942743564 10.7287509956
2 0.5825653963 15.8524108263
3 0.6038610082 16.4318939036
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.666171228639527
@@ 2 2 -109.477880188715048
@@ 2 3 -109.456584576818770
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7744 %
Double Excitation Contribution : 5.2256 %
||T1||/||T2|| : 4.2587
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 | | 0.965722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution : 4.0610 %
||T1||/||T2|| : 4.8605
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 | | 0.955764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.052947 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.053613 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.075303 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044304 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.052028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1053 %
Double Excitation Contribution : 5.8947 %
||T1||/||T2|| : 3.9956
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 | | 0.942520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054830 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.057567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048558
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= 0.603861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394274 10.728734
2 0.582566 15.852416
3 0.603858 16.431813
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.456587559294462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7744 %
Double Excitation Contribution : 5.2256 %
||T1||/||T2|| : 4.2587
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 | | 0.965722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution : 4.0610 %
||T1||/||T2|| : 4.8605
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 | | 0.955762 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.052947 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.053613 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.075303 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044304 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.052028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1053 %
Double Excitation Contribution : 5.8947 %
||T1||/||T2|| : 3.9956
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 | | 0.942517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.054830 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.057567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048558
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= 0.582566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394276 10.728799
2 0.582574 15.852648
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.477871483148334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7812 %
Double Excitation Contribution : 5.2188 %
||T1||/||T2|| : 4.2616
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 | | 0.965759 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093434 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115702 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055466 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9434 %
Double Excitation Contribution : 4.0566 %
||T1||/||T2|| : 4.8633
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 | | 0.955785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.052908 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | -0.053563 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | -0.075249 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.044285 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | 0.052013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040282
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394283 10.728977
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.666162924930305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8346 %
Double Excitation Contribution : 5.1654 %
||T1||/||T2|| : 4.2848
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 | | 0.966046 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.092690 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114998 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055259 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045455
*******************************************************************************
--------------------------
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= 0.601523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688341232 10.0364870359
2 0.5244861551 14.2719942802
3 0.5988643113 16.2959268633
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.691611461827677
@@ 2 2 -109.535959429884954
@@ 2 3 -109.461581273760174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.1261 % / 0.8296 %
||T1||/||T2|| : 10.1798
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 | | 0.948398 |
| 2 1 | 3 3 | 65 | | 0.232590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9483 %
Double Excitation Contribution (+/-): 0.1578 % / 0.8939 %
||T1||/||T2|| : 9.6997
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 | | 0.242226 |
| 2 1 | 2 3 | 64 | | 0.892453 |
| 2 1 | 3 3 | 65 | | -0.312095 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035517 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034453 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021022 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.021366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9589 %
Double Excitation Contribution (+/-): 0.5460 % / 1.4951 %
||T1||/||T2|| : 6.9277
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 | | 0.960248 |
| 2 1 | 3 2 | 34 | | 0.210680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028573
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= 0.598864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368831 10.036414
2 0.524485 14.271950
3 0.598855 16.295681
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.461590318882287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.1261 % / 0.8296 %
||T1||/||T2|| : 10.1798
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 | | 0.948399 |
| 2 1 | 3 3 | 65 | | 0.232588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9483 %
Double Excitation Contribution (+/-): 0.1578 % / 0.8939 %
||T1||/||T2|| : 9.6997
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 | | 0.242218 |
| 2 1 | 2 3 | 64 | | 0.892455 |
| 2 1 | 3 3 | 65 | | -0.312097 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035517 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034453 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021022 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.021366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9589 %
Double Excitation Contribution (+/-): 0.5460 % / 1.4951 %
||T1||/||T2|| : 6.9277
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 | | 0.960248 |
| 2 1 | 3 2 | 34 | | 0.210680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028573
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= 0.524485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368818 10.036049
2 0.524505 14.272521
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.535940088420944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0479 %
Double Excitation Contribution (+/-): 0.1255 % / 0.8266 %
||T1||/||T2|| : 10.1998
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 | | 0.948424 |
| 2 1 | 3 3 | 65 | | 0.232543 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029838 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043190 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019912 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9520 %
Double Excitation Contribution (+/-): 0.1572 % / 0.8908 %
||T1||/||T2|| : 9.7171
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 | | 0.242173 |
| 2 1 | 2 3 | 64 | | 0.892496 |
| 2 1 | 3 3 | 65 | | -0.312097 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | 0.035423 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | 0.034382 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.020994 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | -0.021351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020474
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368793 10.035376
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.691652302379339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.1242 % / 0.8198 %
||T1||/||T2|| : 10.2434
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 | | 0.948494 |
| 2 1 | 3 3 | 65 | | 0.232443 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029634 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.042954 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019848 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019432
*******************************************************************************
--------------------------
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= 0.606803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3942743564 10.7287509956
2 0.5825653963 15.8524108263
3 0.6038610082 16.4318939036
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.666171228639527
@@ 3 2 -109.477880188715829
@@ 3 3 -109.456584576818841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7744 %
Double Excitation Contribution : 5.2256 %
||T1||/||T2|| : 4.2587
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 | | 0.965722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution : 4.0610 %
||T1||/||T2|| : 4.8605
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 | | 0.955764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.052947 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.053613 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.075303 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044304 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.052028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1053 %
Double Excitation Contribution : 5.8947 %
||T1||/||T2|| : 3.9956
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 | | 0.942520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.057567 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.054830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048558
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= 0.603861
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394274 10.728734
2 0.582566 15.852416
3 0.603858 16.431813
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.456587559294533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7744 %
Double Excitation Contribution : 5.2256 %
||T1||/||T2|| : 4.2587
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 | | 0.965722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093528 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115792 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055488 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.080016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194704
Printed all double excitations greater than 0.045719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9390 %
Double Excitation Contribution : 4.0610 %
||T1||/||T2|| : 4.8605
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 | | 0.955762 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.052947 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.053613 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.075303 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044304 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.052028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1053 %
Double Excitation Contribution : 5.8947 %
||T1||/||T2|| : 3.9956
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 | | 0.942517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | 0.077022 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.057567 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | -0.075647 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | 0.057430 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.054830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.194016
Printed all double excitations greater than 0.048558
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= 0.582566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394276 10.728799
2 0.582574 15.852648
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.477871483149130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7812 %
Double Excitation Contribution : 5.2188 %
||T1||/||T2|| : 4.2616
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 | | 0.965759 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.093434 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.115702 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055466 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.194711
Printed all double excitations greater than 0.045689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9434 %
Double Excitation Contribution : 4.0566 %
||T1||/||T2|| : 4.8633
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 | | 0.955785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.052908 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | -0.053563 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | -0.075249 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.044285 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | 0.052013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195901
Printed all double excitations greater than 0.040282
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.394276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.394283 10.728977
Converged root to diff. -0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.666162924930305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8346 %
Double Excitation Contribution : 5.1654 %
||T1||/||T2|| : 4.2848
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 | | 0.966046 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.092690 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | -0.114998 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.055259 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | 0.079834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.194766
Printed all double excitations greater than 0.045455
*******************************************************************************
--------------------------
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= 0.601523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3688341232 10.0364870359
2 0.5244861551 14.2719942802
3 0.5988643113 16.2959268633
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.691611461827662
@@ 3 2 -109.535959429885636
@@ 3 3 -109.461581273760245
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.1261 % / 0.8296 %
||T1||/||T2|| : 10.1798
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 | | 0.948398 |
| 3 1 | 3 3 | 65 | | 0.232590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9483 %
Double Excitation Contribution (+/-): 0.1578 % / 0.8939 %
||T1||/||T2|| : 9.6997
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 | | 0.242226 |
| 3 1 | 2 3 | 64 | | 0.892453 |
| 3 1 | 3 3 | 65 | | -0.312095 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035517 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034453 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021022 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.021366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9589 %
Double Excitation Contribution (+/-): 0.5460 % / 1.4951 %
||T1||/||T2|| : 6.9277
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 | | 0.960248 |
| 3 1 | 3 2 | 34 | | 0.210680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028573
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= 0.598864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368831 10.036414
2 0.524485 14.271950
3 0.598855 16.295681
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.461590318882344
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0442 %
Double Excitation Contribution (+/-): 0.1261 % / 0.8296 %
||T1||/||T2|| : 10.1798
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 | | 0.948399 |
| 3 1 | 3 3 | 65 | | 0.232588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029924 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043291 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019938 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199042
Printed all double excitations greater than 0.019553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9483 %
Double Excitation Contribution (+/-): 0.1578 % / 0.8939 %
||T1||/||T2|| : 9.6997
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 | | 0.242218 |
| 3 1 | 2 3 | 64 | | 0.892455 |
| 3 1 | 3 3 | 65 | | -0.312097 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035517 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034453 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021022 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.021366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198946
Printed all double excitations greater than 0.020510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9589 %
Double Excitation Contribution (+/-): 0.5460 % / 1.4951 %
||T1||/||T2|| : 6.9277
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 | | 0.960248 |
| 3 1 | 3 2 | 34 | | 0.210680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | -0.036390 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | 0.038584 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028573
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= 0.524485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368818 10.036049
2 0.524505 14.272521
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.535940088421611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0479 %
Double Excitation Contribution (+/-): 0.1255 % / 0.8266 %
||T1||/||T2|| : 10.1998
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 | | 0.948424 |
| 3 1 | 3 3 | 65 | | 0.232543 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029838 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.043190 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019912 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9520 %
Double Excitation Contribution (+/-): 0.1572 % / 0.8908 %
||T1||/||T2|| : 9.7171
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 | | 0.242173 |
| 3 1 | 2 3 | 64 | | 0.892496 |
| 3 1 | 3 3 | 65 | | -0.312097 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | 0.035423 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | 0.034382 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.020994 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | -0.021351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198949
Printed all double excitations greater than 0.020474
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368793 10.035376
Converged root to diff. 0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.691652302379325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0560 %
Double Excitation Contribution (+/-): 0.1242 % / 0.8198 %
||T1||/||T2|| : 10.2434
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 | | 0.948494 |
| 3 1 | 3 3 | 65 | | 0.232443 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | 0.029634 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | 0.042954 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019848 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | -0.031055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019432
*******************************************************************************
--------------------------
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= 0.937333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6929541104 18.8562405383
2 0.9012405534 24.5240029629
3 0.9278681820 25.2485775956
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.367491474608158
@@ 4 2 -109.159205031665437
@@ 4 3 -109.132577403056658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8136 %
Double Excitation Contribution : 6.1864 %
||T1||/||T2|| : 3.8942
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 | | 0.965662 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.078117 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.057361 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.057361 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080174 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086090 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060710 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193715
Printed all double excitations greater than 0.049745
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0357 %
Double Excitation Contribution : 9.9643 %
||T1||/||T2|| : 3.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.932344 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.078985 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.078985 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.097890 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.071691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189774
Printed all double excitations greater than 0.063133
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7719 %
Double Excitation Contribution : 20.2281 %
||T1||/||T2|| : 1.9859
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 | | 0.601997 |
| 3 2 | 1 1 | 49 | | 0.601997 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.266589 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.125704 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.142251 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.125704 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.142251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.178630
Printed all double excitations greater than 0.089951
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= 0.927868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692957 18.856307
2 0.901256 24.524415
3 0.927908 25.249656
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.132537782530150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8157 %
Double Excitation Contribution : 6.1843 %
||T1||/||T2|| : 3.8949
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 | | 0.965672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.078033 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.057331 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.057331 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080186 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086100 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060714 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193717
Printed all double excitations greater than 0.049737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0650 %
Double Excitation Contribution : 9.9350 %
||T1||/||T2|| : 3.0109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.932537 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.078753 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.078753 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.097432 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.071648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.189805
Printed all double excitations greater than 0.063040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8510 %
Double Excitation Contribution : 20.1490 %
||T1||/||T2|| : 1.9907
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 | | 0.602397 |
| 3 2 | 1 1 | 49 | | 0.602397 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.265678 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | -0.125508 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.141976 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | -0.125508 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.141976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9318
Printed all single excitations greater than 0.178719
Printed all double excitations greater than 0.089775
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= 0.901256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.692970 18.856665
2 0.901294 24.525467
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.159151217577516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8309 %
Double Excitation Contribution : 6.1691 %
||T1||/||T2|| : 3.9000
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 | | 0.965751 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.077790 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.057238 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.057238 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.080075 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.086012 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060679 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.193733
Printed all double excitations greater than 0.049675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1469 %
Double Excitation Contribution : 9.8531 %
||T1||/||T2|| : 3.0247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.933026 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | 0.078073 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | 0.078073 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.096188 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | 0.071532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189891
Printed all double excitations greater than 0.062779
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.692970
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.693057 18.859040
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.367388601966752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.8590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9240 %
Double Excitation Contribution : 6.0760 %
||T1||/||T2|| : 3.9317
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 | | 0.966233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | 0.076133 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | 0.056545 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | 0.056545 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | -0.079507 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | -0.085571 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060520 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | 0.063215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.193829
Printed all double excitations greater than 0.049299
*******************************************************************************
--------------------------
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= 0.933603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6792301682 18.4827930733
2 0.9006538582 24.5080381755
3 0.9293446708 25.2887549017
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.381215416841613
@@ 4 2 -109.159791726825787
@@ 4 3 -109.131100914181744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9253 %
Double Excitation Contribution (+/-): 0.1326 % / 0.9421 %
||T1||/||T2|| : 9.5942
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 | | 0.988813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034074 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042666 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022863 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2859 %
Double Excitation Contribution (+/-): 0.4976 % / 2.2165 %
||T1||/||T2|| : 5.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.973775 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.041241 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.041241 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.035788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2945 %
Double Excitation Contribution (+/-): 0.5827 % / 2.1228 %
||T1||/||T2|| : 5.9968
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 | | 0.671583 |
| 3 2 | 1 1 | 49 | | 0.671583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.045528 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.035694 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045528 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.035694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032897
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= 0.929345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679226 18.482685
2 0.900640 24.507663
3 0.929331 25.288376
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.131114833166649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9253 %
Double Excitation Contribution (+/-): 0.1326 % / 0.9421 %
||T1||/||T2|| : 9.5942
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 | | 0.988812 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034074 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042666 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022863 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198922
Printed all double excitations greater than 0.020734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2859 %
Double Excitation Contribution (+/-): 0.4976 % / 2.2165 %
||T1||/||T2|| : 5.9870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.973776 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.041241 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.041241 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.035788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197267
Printed all double excitations greater than 0.032949
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.2884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2945 %
Double Excitation Contribution (+/-): 0.5827 % / 2.1228 %
||T1||/||T2|| : 5.9968
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 | | 0.671583 |
| 3 2 | 1 1 | 49 | | 0.671583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | 0.045528 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | -0.035694 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | -0.045528 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | 0.035694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.197276
Printed all double excitations greater than 0.032897
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= 0.900640
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679227 18.482715
2 0.900691 24.509043
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.159754814356361
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9271 %
Double Excitation Contribution (+/-): 0.1323 % / 0.9406 %
||T1||/||T2|| : 9.6023
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 | | 0.988822 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.034033 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042624 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022850 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020716
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.5090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3039 %
Double Excitation Contribution (+/-): 0.4957 % / 2.2004 %
||T1||/||T2|| : 6.0076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 17 | | 0.973863 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.040820 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.040820 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | -0.035690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197286
Printed all double excitations greater than 0.032839
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.679227
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.679218 18.482470
Converged root to diff. 0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.381227276178905
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.4825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9402 %
Double Excitation Contribution (+/-): 0.1307 % / 0.9291 %
||T1||/||T2|| : 9.6622
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 | | 0.988886 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | 0.033698 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | 0.042301 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.022744 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | -0.028769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020589
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -109.7103149627
Total MP2 energy: -110.0420981903
Total CC2 energy: -110.0432412992
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4070313 | 11.07588 | 89333.039 | 97.14 |
| ^1A1 | 2 | 0.4626662 | 12.58979 | 101543.483 | 97.48 |
| ^1A1 | 3 | 0.5865873 | 15.96185 | 128741.037 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3776291 | 10.27581 | 82880.011 | 99.44 |
| ^3A1 | 2 | 0.4289644 | 11.67272 | 94146.805 | 99.28 |
| ^3A1 | 3 | 0.5559970 | 15.12945 | 122027.231 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3971061 | 10.80581 | 87154.713 | 96.71 |
| ^1B1 | 2 | 0.5850001 | 15.91866 | 128392.675 | 97.46 |
| ^1B1 | 3 | 0.5991394 | 16.30341 | 131495.904 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3701018 | 10.07098 | 81227.957 | 99.41 |
| ^3B1 | 2 | 0.5262913 | 14.32111 | 115507.590 | 99.35 |
| ^3B1 | 3 | 0.5947726 | 16.18459 | 130537.503 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3971061 | 10.80581 | 87154.713 | 96.71 |
| ^1B2 | 2 | 0.5850001 | 15.91866 | 128392.675 | 97.46 |
| ^1B2 | 3 | 0.5991394 | 16.30341 | 131495.904 | 95.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3701018 | 10.07098 | 81227.957 | 99.41 |
| ^3B2 | 2 | 0.5262913 | 14.32111 | 115507.590 | 99.35 |
| ^3B2 | 3 | 0.5947726 | 16.18459 | 130537.503 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6998103 | 19.04281 | 153590.606 | 96.95 |
| ^1A2 | 2 | 0.9044921 | 24.61248 | 198513.061 | 95.71 |
| ^1A2 | 3 | 0.9387057 | 25.54348 | 206022.080 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6831835 | 18.59037 | 149941.454 | 99.42 |
| ^3A2 | 2 | 0.9032939 | 24.57988 | 198250.105 | 98.52 |
| ^3A2 | 3 | 0.9326475 | 25.37863 | 204692.469 | 98.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.6362100185
2 ^1A1 -109.5805751451
3 ^1A1 -109.4566539696
1 ^3A1 -109.6656121785
2 ^3A1 -109.6142768877
3 ^3A1 -109.4872443194
1 ^1B1 -109.6461352045
2 ^1B1 -109.4582412243
3 ^1B1 -109.4441018698
1 ^3B1 -109.6731394896
2 ^3B1 -109.5169499917
3 ^3B1 -109.4484686679
1 ^1B2 -109.6461352045
2 ^1B2 -109.4582412243
3 ^1B2 -109.4441018698
1 ^3B2 -109.6731394896
2 ^3B2 -109.5169499917
3 ^3B2 -109.4484686679
1 ^1A2 -109.3434310014
2 ^1A2 -109.1387492312
3 ^1A2 -109.1045356264
1 ^3A2 -109.3600577608
2 ^3A2 -109.1399473503
3 ^3A2 -109.1105937795
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.0432412992
Total CCSD energy: -110.0516824257
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4064762 | 11.06078 | 89211.216 | 96.26 |
| ^1A1 | 2 | 0.4601863 | 12.52231 | 100999.210 | 96.34 |
| ^1A1 | 3 | 0.5947374 | 16.18363 | 130529.765 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3775955 | 10.27490 | 82872.630 | 99.31 |
| ^3A1 | 2 | 0.4284087 | 11.65759 | 94024.842 | 99.10 |
| ^3A1 | 3 | 0.5600415 | 15.23951 | 122914.906 | 98.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3950180 | 10.74899 | 86696.420 | 95.60 |
| ^1B1 | 2 | 0.5834563 | 15.87665 | 128053.853 | 96.60 |
| ^1B1 | 3 | 0.6068034 | 16.51196 | 133177.950 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3685547 | 10.02888 | 80888.405 | 99.20 |
| ^3B1 | 2 | 0.5248815 | 14.28275 | 115198.174 | 99.13 |
| ^3B1 | 3 | 0.6015230 | 16.36827 | 132019.031 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3950180 | 10.74899 | 86696.420 | 95.60 |
| ^1B2 | 2 | 0.5834563 | 15.87665 | 128053.853 | 96.60 |
| ^1B2 | 3 | 0.6068034 | 16.51196 | 133177.950 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3685547 | 10.02888 | 80888.405 | 99.20 |
| ^3B2 | 2 | 0.5248815 | 14.28275 | 115198.174 | 99.13 |
| ^3B2 | 3 | 0.6015230 | 16.36827 | 132019.031 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6945986 | 18.90099 | 152446.777 | 95.12 |
| ^1A2 | 2 | 0.9058744 | 24.65010 | 198816.444 | 94.51 |
| ^1A2 | 3 | 0.9373333 | 25.50614 | 205720.873 | 91.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6793247 | 18.48537 | 149094.535 | 99.11 |
| ^3A2 | 2 | 0.9045529 | 24.61414 | 198526.405 | 98.31 |
| ^3A2 | 3 | 0.9336031 | 25.40463 | 204902.186 | 98.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.6452062138
2 ^1A1 -109.5914961592
3 ^1A1 -109.4569450526
1 ^3A1 -109.6740869381
2 ^3A1 -109.6232737174
3 ^3A1 -109.4916409032
1 ^1B1 -109.6566644683
2 ^1B1 -109.4682261351
3 ^1B1 -109.4448790318
1 ^3B1 -109.6831277333
2 ^3B1 -109.5268009193
3 ^3B1 -109.4501594560
1 ^1B2 -109.6566644683
2 ^1B2 -109.4682261351
3 ^1B2 -109.4448790318
1 ^3B2 -109.6831277333
2 ^3B2 -109.5268009193
3 ^3B2 -109.4501594560
1 ^1A2 -109.3570837953
2 ^1A2 -109.1458080461
3 ^1A2 -109.1143491493
1 ^3A2 -109.3723577332
2 ^3A2 -109.1471295592
3 ^3A2 -109.1180793631
Total SCF energy: -109.7103149627
Total RSTAR energy: -110.0516824257
Total CC3 energy: -110.0604455850
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4054776 | 11.03361 | 88992.035 | 95.47 |
| ^1A1 | 2 | 0.4590546 | 12.49151 | 100750.834 | 95.79 |
| ^1A1 | 3 | 0.5916439 | 16.09945 | 129850.817 | 94.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3777614 | 10.27941 | 82909.049 | 99.18 |
| ^3A1 | 2 | 0.4284936 | 11.65990 | 94043.474 | 98.92 |
| ^3A1 | 3 | 0.5589092 | 15.20869 | 122666.388 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3942827 | 10.72898 | 86535.041 | 94.83 |
| ^1B1 | 2 | 0.5825741 | 15.85265 | 127860.235 | 95.94 |
| ^1B1 | 3 | 0.6038580 | 16.43181 | 132531.516 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3687933 | 10.03538 | 80940.769 | 99.06 |
| ^3B1 | 2 | 0.5245055 | 14.27252 | 115115.649 | 98.95 |
| ^3B1 | 3 | 0.5988553 | 16.29568 | 131433.538 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3942827 | 10.72898 | 86535.041 | 94.83 |
| ^1B2 | 2 | 0.5825741 | 15.85265 | 127860.235 | 95.94 |
| ^1B2 | 3 | 0.6038580 | 16.43181 | 132531.516 | 94.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3687933 | 10.03538 | 80940.769 | 99.06 |
| ^3B2 | 2 | 0.5245055 | 14.27252 | 115115.649 | 98.95 |
| ^3B2 | 3 | 0.5988553 | 16.29568 | 131433.538 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6930570 | 18.85904 | 152108.424 | 93.92 |
| ^1A2 | 2 | 0.9012944 | 24.52547 | 197811.247 | 90.15 |
| ^1A2 | 3 | 0.9279078 | 25.24966 | 203652.221 | 79.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6792183 | 18.48247 | 149071.187 | 98.94 |
| ^3A2 | 2 | 0.9006908 | 24.50904 | 197678.773 | 97.30 |
| ^3A2 | 3 | 0.9293308 | 25.28838 | 203964.522 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.6549680344
2 ^1A1 -109.6013910044
3 ^1A1 -109.4688017252
1 ^3A1 -109.6826841604
2 ^3A1 -109.6319519856
3 ^3A1 -109.5015363906
1 ^1B1 -109.6661629249
2 ^1B1 -109.4778714831
3 ^1B1 -109.4565875593
1 ^3B1 -109.6916523024
2 ^3B1 -109.5359400884
3 ^3B1 -109.4615903189
1 ^1B2 -109.6661629249
2 ^1B2 -109.4778714831
3 ^1B2 -109.4565875593
1 ^3B2 -109.6916523024
2 ^3B2 -109.5359400884
3 ^3B2 -109.4615903189
1 ^1A2 -109.3673886020
2 ^1A2 -109.1591512176
3 ^1A2 -109.1325377825
1 ^3A2 -109.3812272762
2 ^3A2 -109.1597548144
3 ^3A2 -109.1311148332
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34745.799 8762.555
Date and time (Linux) : Wed Jan 22 16:59:31 2020
Host name : nazare053.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 39 minutes 13 seconds
Total wall time used in DALTON: 2 hours 26 minutes 5 seconds
Date and time (Linux) : Wed Jan 22 16:59:31 2020
Host name : nazare053.cluster
Reference in New Issue Copy Permalink