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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 14:27:50 2020
Host name : nazare013.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-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 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.42864927 Isotope 1
6 : 0.00000000 0.00000000 -0.57135073 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 -0.5713507257
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
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 : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 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 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.919934 0.000000 1.000000 0.000000
IC 1.919934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 263227.28 MHz ( 8.780317 cm-1)
@ Nuclear repulsion energy : 48.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00108984 0.00277010 0.00924005
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.24 seconds
Total CPU time used in HERMIT: 4.57 seconds
Total wall time used in HERMIT: 1.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
-0.034579
Huckel EWMO eigenvalues for symmetry : 2
-0.882841 -0.140259
Huckel EWMO eigenvalues for symmetry : 3
-0.882841 -0.140259
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 14:27:51 2020
Host name : nazare013.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 0.57 seconds
@ 1 -106.700113568 9.11D+00 -1.07D+02 5 1 1 0
Virial theorem: -V/T = 1.896246
@ MULPOP C -2.55; O 2.55;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.139679640 2.76D+00 -1.44D+00 5 1 1 0
Virial theorem: -V/T = 1.836447
@ MULPOP C 0.89; O -0.89;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.315565874 4.37D-01 -1.76D-01 5 1 1 0
Virial theorem: -V/T = 1.872376
@ MULPOP C 0.48; O -0.48;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.325495727 1.02D-01 -9.93D-03 5 1 1 0
Virial theorem: -V/T = 1.869583
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 5 -108.326431892 2.23D-02 -9.36D-04 5 1 1 0
Virial theorem: -V/T = 1.869779
@ MULPOP C 0.59; O -0.59;
-----------------------------------------------------------------------------
@ 6 -108.326468049 4.49D-03 -3.62D-05 5 1 1 0
Virial theorem: -V/T = 1.869799
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 7 -108.326469573 8.38D-04 -1.52D-06 5 1 1 0
Virial theorem: -V/T = 1.869808
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 8 -108.326469624 6.10D-05 -5.05D-08 5 1 1 0
Virial theorem: -V/T = 1.869801
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 9 -108.326469624 7.39D-06 -5.23D-10 5 1 1 0
Virial theorem: -V/T = 1.869801
@ MULPOP C 0.60; O -0.60;
-----------------------------------------------------------------------------
@ 10 -108.326469624 8.60D-07 -8.16D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -108.326469624393 8.60D-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 -20.83504454 -11.57378991 -1.52184615 -0.66413403 -0.45341602
0.17724744 0.23382794 0.40365085 0.57111917 0.70079289
0.78181821 0.82966075 1.14258430 1.34905376 1.66787450
1.74772551 1.81284346 1.93957015 2.12704769 2.26350932
2.41391059 3.10499750 3.37626380 3.64374552 4.03439801
2 B1 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
7.98740219
3 B2 -1.17974357 0.18514983 0.42259317 0.62530436 0.95492519
1.09500229 1.60195516 1.86651756 2.16314118 2.28010062
2.63591753 3.28531092 3.73166849 4.28553932 4.56366738
5.31119480 5.65904613 5.80078105 6.32026122 6.49832904
7.98740219
4 A2 0.57111917 1.34905376 1.81284346 2.26350932 3.64374552
4.03439801 5.08481189 5.16675572 5.78375727 7.40241446
8.74363318 9.72616812 11.19532120 12.20691552 15.61211899
23.55706442
E(LUMO) : 0.17724744 au (symmetry 1)
- E(HOMO) : -0.45341602 au (symmetry 1)
------------------------------------------
gap : 0.63066346 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.370 0.868
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -108.326469624393
@ Nuclear repulsion: 48.000000000000
@ Electronic energy: -156.326469624393
@ Final gradient norm: 0.000000860433
Date and time (Linux) : Wed Jan 22 14:27:52 2020
Host name : nazare013.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0216 -0.9970 0.0164 -0.0035 0.0008 0.0306 0.0717
2 C :s -0.0325 -0.0489 -0.9876 0.8110 0.5061 0.2242 0.5324
3 C :s -0.0636 -0.0745 0.1576 0.0138 -0.0492 -1.3829 -0.5459
4 C :s 0.0657 0.1074 0.4422 -0.7136 0.1397 -5.0543 15.9512
5 C :s 0.0111 0.0242 0.2746 -0.3155 0.3804 -6.6255 -4.4395
6 C :pz -0.0474 -0.2757 -0.7635 1.2264 -0.9127 -0.2756 -0.2629
7 C :pz -0.0149 0.1850 0.1870 -0.2559 0.2453 -3.3230 -2.8963
8 C :pz 0.0417 0.1782 0.3187 -0.7191 0.0892 1.4196 14.6069
9 C :pz 0.0120 0.0713 0.1915 -0.3223 0.0971 -1.2501 2.6815
10 C :dxx 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
11 C :dyy 0.0027 0.0091 0.0021 -0.0102 0.0091 -0.0315 -0.0665
12 C :dzz -0.0043 -0.0071 -0.0138 0.0220 -0.0067 -0.0910 -0.0111
13 C :dxx -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
14 C :dyy -0.0051 -0.0499 -0.0258 0.1146 -0.0799 0.9103 0.5059
15 C :dzz -0.0018 0.0095 0.0398 -0.0182 -0.0012 -0.1524 0.7288
16 C :dxx -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
17 C :dyy -0.0002 0.0010 -0.0011 -0.0419 -0.0461 1.3228 3.0299
18 C :dzz 0.0010 0.0042 -0.0002 -0.0566 -0.0623 0.9832 4.2229
19 C :fxxz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
20 C :fyyz 0.0001 -0.0109 -0.0079 0.0177 -0.0096 0.0844 -0.0379
21 C :fzzz -0.0011 -0.0110 -0.0053 0.0138 -0.0076 0.0379 0.0193
22 C :fxxz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
23 C :fyyz -0.0011 -0.0073 -0.0031 0.0378 0.0065 -0.3537 -1.1318
24 C :fzzz -0.0011 -0.0024 0.0020 0.0230 0.0136 -0.4513 -0.9802
25 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
26 C :g500 0.0011 0.0070 0.0031 -0.0126 0.0089 -0.0772 -0.0554
27 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
28 C :g500 0.0005 0.0035 0.0015 -0.0063 0.0044 -0.0386 -0.0277
29 C :g500 0.0003 0.0026 -0.0033 -0.0009 0.0026 -0.0249 -0.0498
31 O :s -1.0017 0.0389 0.0083 0.0033 -0.0011 0.0388 -0.0070
32 O :s -0.0278 -0.0850 -1.0530 0.0785 -0.3557 0.2631 -0.1633
33 O :s 0.0229 0.0323 0.0394 -0.0837 0.0116 0.8740 0.0694
34 O :s 0.0331 0.0284 0.1554 -0.4661 -0.0256 6.1461 3.1490
35 O :s -0.0087 -0.0671 0.1849 0.4898 0.1552 1.1611 -31.4822
36 O :pz 0.0643 0.0935 0.2701 -1.2179 0.0990 0.2403 -0.0445
37 O :pz -0.0542 0.0234 0.0282 -0.0826 0.0420 -0.3613 0.4827
38 O :pz 0.0027 -0.2180 -0.2480 0.7758 -0.2327 -2.4709 -4.1461
39 O :pz -0.0134 -0.0160 -0.0727 0.0048 -0.1114 0.7374 3.7880
42 O :dzz -0.0066 -0.0138 0.0002 0.0117 -0.0107 -0.0337 0.0083
43 O :dxx -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
44 O :dyy -0.0028 0.0032 0.0022 -0.0125 0.0057 -0.0436 0.0413
45 O :dzz 0.0313 0.0325 -0.0201 -0.0207 0.0036 0.3528 0.1125
46 O :dxx -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
47 O :dyy -0.0033 0.0152 0.0033 -0.0729 0.0126 0.1326 0.7798
48 O :dzz -0.0036 0.0287 0.0151 -0.1207 0.0241 0.1353 1.2318
52 O :fxxz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
53 O :fyyz -0.0057 0.0146 0.0163 -0.0481 0.0112 0.1353 0.2983
54 O :fzzz -0.0058 0.0140 0.0163 -0.0486 0.0141 0.1140 0.2608
57 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
59 O :g500 -0.0019 -0.0021 0.0011 -0.0011 -0.0003 -0.0235 0.0121
60 O :g500 -0.0027 -0.0032 0.0016 0.0012 -0.0015 -0.0214 0.0112
Orbital 8 9 10 11 12 13 14
1 C :s -0.0012 -0.0000 0.0367 0.1375 -0.0142 -0.0079 0.0000
2 C :s 0.1735 -0.0000 -0.0863 0.1488 -0.1012 -0.3123 0.0000
3 C :s 5.1826 0.0000 -0.4477 -2.5668 -2.4670 10.0230 -0.0000
4 C :s 38.3000 -0.0000 -13.5950 20.6596 1.2316 72.1538 0.0000
5 C :s -3.1084 0.0000 -8.7949 -5.9282 -0.2526 -1.0239 -0.0000
6 C :pz 0.3609 0.0000 0.2300 0.5257 0.0179 -0.7012 -0.0000
7 C :pz -3.6845 0.0000 -9.3425 -7.1701 1.5031 -5.7198 -0.0000
8 C :pz 20.4805 -0.0000 3.0974 28.9137 0.6611 46.3613 0.0000
9 C :pz -0.9792 -0.0000 -2.2204 2.5451 -0.0110 0.4549 0.0000
10 C :dxx -0.0026 0.1855 -0.0866 -0.1513 0.0656 0.0578 -0.0792
11 C :dyy -0.0026 -0.1855 -0.0866 -0.1513 0.0656 0.0578 0.0792
12 C :dzz 0.0175 0.0000 -0.0746 -0.0756 -0.3188 -0.1387 -0.0000
13 C :dxx 0.5218 -0.8130 2.4273 1.4008 -0.0536 0.5230 -0.6305
14 C :dyy 0.5218 0.8130 2.4273 1.4008 -0.0536 0.5230 0.6305
15 C :dzz -1.2888 0.0000 -1.9503 1.8808 1.8253 -1.4222 -0.0000
16 C :dxx 3.1796 0.7025 3.7824 5.5937 -3.0452 3.5187 -0.6951
17 C :dyy 3.1796 -0.7025 3.7824 5.5937 -3.0452 3.5187 0.6951
18 C :dzz 3.8186 -0.0000 1.1643 8.0297 0.1892 6.5147 0.0000
19 C :fxxz 0.0650 0.0119 0.1944 -0.0363 0.1513 0.1376 -0.1317
20 C :fyyz 0.0650 -0.0119 0.1944 -0.0363 0.1513 0.1376 0.1317
21 C :fzzz -0.0760 0.0000 0.0305 0.0806 0.0958 -0.1495 -0.0000
22 C :fxxz -1.2834 0.1046 -1.1715 -2.3581 0.8372 -2.4399 -0.4829
23 C :fyyz -1.2834 -0.1046 -1.1715 -2.3581 0.8372 -2.4399 0.4829
24 C :fzzz -1.4970 0.0000 -1.7003 -2.0393 1.1029 -2.7253 -0.0000
25 C :g500 -0.0147 0.0839 -0.0946 -0.0738 -0.0013 -0.0050 -0.0013
26 C :g500 -0.0294 0.0000 -0.1892 -0.1476 -0.0026 -0.0100 -0.0000
27 C :g500 0.1258 0.0954 0.0499 -0.1434 -0.1233 0.2025 -0.0689
28 C :g500 -0.0147 -0.0839 -0.0946 -0.0738 -0.0013 -0.0050 0.0013
29 C :g500 0.1258 -0.0954 0.0499 -0.1434 -0.1233 0.2025 0.0689
30 C :g500 0.0984 -0.0000 0.1046 -0.0268 -0.1258 0.1196 0.0000
31 O :s 0.0313 0.0000 0.0401 -0.0032 0.1441 0.0883 -0.0000
32 O :s 0.1691 0.0000 -0.1212 0.1855 0.3744 0.1937 0.0000
33 O :s 0.7633 -0.0000 3.2341 0.3666 -1.9542 0.4921 0.0000
34 O :s -6.3688 -0.0000 18.7051 9.4570 -15.6337 -23.0182 0.0000
35 O :s -40.2005 0.0000 -7.7856 -56.5584 32.0818 -61.0964 -0.0000
36 O :pz -0.2994 -0.0000 -0.1208 0.0358 -0.2368 0.4724 0.0000
37 O :pz -1.3676 0.0000 -0.9739 0.8982 -1.3211 -3.0819 -0.0000
38 O :pz 9.9349 -0.0000 -2.6177 -10.5609 2.7573 21.5845 0.0000
39 O :pz 10.6628 -0.0000 5.5193 5.4957 -7.6449 10.3349 0.0000
40 O :dxx -0.0142 -0.0001 -0.0107 -0.0047 -0.0489 -0.0339 0.0397
41 O :dyy -0.0142 0.0001 -0.0107 -0.0047 -0.0489 -0.0339 -0.0397
42 O :dzz -0.0138 0.0000 -0.0397 0.0220 -0.0938 -0.0707 -0.0000
43 O :dxx -0.0765 0.0053 -0.0235 0.0626 -0.3156 -0.2514 0.0878
44 O :dyy -0.0765 -0.0053 -0.0235 0.0626 -0.3156 -0.2514 -0.0878
45 O :dzz -0.1290 -0.0000 0.6357 0.4146 0.2886 -0.2782 0.0000
46 O :dxx -0.3302 -0.1770 1.5390 1.6472 -4.2048 -2.5279 1.5580
47 O :dyy -0.3302 0.1770 1.5390 1.6472 -4.2048 -2.5279 -1.5580
48 O :dzz -1.6792 0.0000 0.5120 2.9214 -3.3494 -4.5787 -0.0000
49 O :fxxz -0.0183 -0.0007 0.0162 0.0110 0.0168 -0.0423 -0.0195
50 O :fyyz -0.0183 0.0007 0.0162 0.0110 0.0168 -0.0423 0.0195
51 O :fzzz -0.0015 0.0000 -0.0029 -0.0038 -0.0194 -0.0089 -0.0000
52 O :fxxz -0.4609 0.0404 0.2687 0.6915 -0.4159 -1.1147 -0.3147
53 O :fyyz -0.4609 -0.0404 0.2687 0.6915 -0.4159 -1.1147 0.3147
54 O :fzzz -0.4237 0.0000 0.2591 0.5804 -0.4680 -1.0941 -0.0000
55 O :g500 -0.0047 -0.0023 0.0016 -0.0049 -0.0091 -0.0121 0.0129
56 O :g500 -0.0093 0.0000 0.0031 -0.0099 -0.0183 -0.0242 -0.0000
57 O :g500 -0.0167 -0.0047 -0.0325 0.0174 -0.0838 -0.0551 0.0432
58 O :g500 -0.0047 0.0023 0.0016 -0.0049 -0.0091 -0.0121 -0.0129
59 O :g500 -0.0167 0.0047 -0.0325 0.0174 -0.0838 -0.0551 -0.0432
60 O :g500 -0.0157 0.0000 -0.0317 0.0180 -0.0639 -0.0485 -0.0000
Orbital 15
1 C :s -0.0890
2 C :s -0.7149
3 C :s -6.0980
4 C :s 27.1597
5 C :s 7.6883
6 C :pz -0.1038
7 C :pz 19.6638
8 C :pz -17.8001
9 C :pz 1.1641
10 C :dxx 0.2749
11 C :dyy 0.2749
12 C :dzz -0.3741
13 C :dxx -4.6004
14 C :dyy -4.6004
15 C :dzz 6.1482
16 C :dxx -6.2781
17 C :dyy -6.2781
18 C :dzz -3.5278
19 C :fxxz -0.1607
20 C :fyyz -0.1607
21 C :fzzz 0.0901
22 C :fxxz 3.9192
23 C :fyyz 3.9192
24 C :fzzz 4.8597
25 C :g500 0.1758
26 C :g500 0.3516
27 C :g500 -0.2970
28 C :g500 0.1758
29 C :g500 -0.2970
30 C :g500 -0.4285
31 O :s -0.0360
32 O :s -0.3926
33 O :s -6.4374
34 O :s -38.1747
35 O :s 36.7787
36 O :pz 0.0119
37 O :pz 0.4141
38 O :pz 4.7649
39 O :pz -9.0456
42 O :dzz 0.0220
43 O :dxx -0.2141
44 O :dyy -0.2141
45 O :dzz -0.6071
46 O :dxx -5.2970
47 O :dyy -5.2970
48 O :dzz -1.1407
51 O :fzzz -0.0181
52 O :fxxz -0.8687
53 O :fyyz -0.8687
54 O :fzzz -1.0179
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
2 C :px -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
3 C :px -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
4 C :px -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
5 C :dxz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
6 C :dxz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
7 C :dxz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
8 C :fxxx 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
9 C :fxyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
10 C :fxzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
11 C :fxxx -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
12 C :fxyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
13 C :fxzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
17 O :px 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
18 O :px -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
19 O :px -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
20 O :px -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
21 O :dxz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
22 O :dxz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
23 O :dxz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
24 O :fxxx -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
25 O :fxyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
26 O :fxzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
27 O :fxxx 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
28 O :fxyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
29 O :fxzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
Orbital 8 9 10 11
1 C :px 0.0000 0.6012 0.7397 0.8488
2 C :px -0.0000 -1.4787 -2.2243 -8.9850
3 C :px 0.0000 -0.6230 17.3596 0.1407
4 C :px -0.0000 -0.8491 0.0772 -0.8565
5 C :dxz 0.0000 -0.2136 1.0510 -1.6633
6 C :dxz -0.0000 -2.2491 -5.7994 2.0749
7 C :dxz -0.0000 -2.1982 2.3224 -1.9516
8 C :fxxx 0.0140 0.0147 -0.1720 0.2375
9 C :fxyy -0.0419 0.0147 -0.1720 0.2375
10 C :fxzz -0.0000 -0.3086 -0.2674 -0.1280
11 C :fxxx -0.2366 -0.1286 -1.9236 -1.1654
12 C :fxyy 0.7097 -0.1286 -1.9236 -1.1654
13 C :fxzz -0.0000 -2.1733 -2.0043 -0.6465
14 C :g500 -0.0232 0.0689 0.4911 -0.4217
15 C :g500 0.0695 0.0689 0.4911 -0.4217
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
17 O :px 0.0000 -0.4559 0.1999 -0.4270
18 O :px -0.0000 0.3632 1.0929 -3.6149
19 O :px 0.0000 8.0615 -4.1647 23.9224
20 O :px -0.0000 1.6543 -4.0406 1.8438
21 O :dxz 0.0000 0.0587 -0.0264 0.0964
22 O :dxz -0.0000 -0.8968 0.1372 -2.2262
23 O :dxz -0.0000 1.3674 1.4386 -4.1348
24 O :fxxx -0.0039 -0.0132 0.0252 -0.0672
25 O :fxyy 0.0118 -0.0132 0.0252 -0.0672
26 O :fxzz 0.0000 0.0241 -0.0351 0.1327
27 O :fxxx 0.0441 -0.2789 0.4494 -1.9434
28 O :fxyy -0.1323 -0.2789 0.4494 -1.9434
29 O :fxzz -0.0000 -0.7109 0.2799 -1.4308
30 O :g500 -0.0046 0.0579 -0.0317 0.0980
31 O :g500 0.0138 0.0579 -0.0317 0.0980
32 O :g500 -0.0000 0.0814 0.0295 0.0163
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 1.0726 -0.1623 -0.2641 0.0925 0.5782 -1.0466 -0.3133
2 C :py -0.4295 1.8180 0.5043 -3.8222 1.8384 -2.8649 10.8302
3 C :py -0.3676 -1.6677 -6.9335 1.4449 -16.1711 7.1950 -5.6263
4 C :py -0.2712 2.1526 -1.1700 -2.6377 -1.0451 -0.2077 2.0272
5 C :dyz 0.0529 0.0645 0.0224 -0.2772 -0.3552 -0.3498 0.3628
6 C :dyz -0.2001 0.6213 -0.4632 -1.2110 0.5754 0.2190 3.2626
7 C :dyz 0.0075 0.5359 -0.8297 -2.1117 -3.6913 -0.9959 1.5822
8 C :fxxy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
9 C :fyyy 0.0133 -0.0151 0.0271 0.0435 0.0984 0.0164 -0.0988
10 C :fyzz 0.0147 0.0343 0.0281 -0.0807 0.0062 -0.1276 0.0745
11 C :fxxy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
12 C :fyyy -0.0124 0.3325 0.4857 -0.5757 1.2861 -0.8663 1.7194
13 C :fyzz -0.0256 0.4338 0.4336 -0.8744 0.8400 -1.1818 1.8655
14 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
15 C :g500 0.0164 -0.0190 0.0159 0.0062 -0.1122 -0.0624 -0.0769
16 C :g500 0.0158 -0.0089 0.0193 -0.0201 -0.1641 -0.1185 -0.0928
17 O :py 0.9730 -0.2123 -0.0171 -0.4619 0.3399 0.4224 -0.5325
18 O :py -0.0098 -0.0374 0.2076 0.0186 -0.6585 -0.6780 -0.4403
19 O :py -0.0109 -1.9668 0.4631 5.3919 6.1405 6.0507 -10.0254
20 O :py -0.1790 -1.2997 4.4545 4.3989 5.6842 -0.9677 -3.8535
21 O :dyz -0.0245 0.0032 -0.0048 0.0041 0.0316 0.0801 0.0653
22 O :dyz -0.0867 0.2449 0.0430 -0.5445 -0.4475 -0.6375 1.0713
23 O :dyz -0.0652 0.5145 -0.6149 -1.4030 -0.2285 0.5381 4.9065
24 O :fxxy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
25 O :fyyy -0.0017 0.0029 0.0040 -0.0065 -0.0178 -0.0177 0.0092
26 O :fyzz 0.0137 -0.0187 0.0022 0.0371 0.0211 0.0264 -0.0969
27 O :fxxy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
28 O :fyyy 0.0010 0.0743 0.0678 -0.2152 -0.3954 -0.4643 0.2667
29 O :fyzz 0.0126 -0.0016 0.1389 -0.0285 -0.4672 -0.5494 -0.4718
30 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
31 O :g500 0.0036 -0.0053 -0.0086 0.0099 0.0333 0.0458 0.0068
32 O :g500 -0.0012 0.0027 -0.0128 -0.0082 0.0246 0.0414 0.0712
Orbital 8 9 10 11
1 C :py -0.0000 0.6012 0.7397 0.8488
2 C :py -0.0000 -1.4787 -2.2243 -8.9850
3 C :py -0.0000 -0.6230 17.3596 0.1407
4 C :py -0.0000 -0.8491 0.0772 -0.8565
5 C :dyz -0.0000 -0.2136 1.0510 -1.6633
6 C :dyz -0.0000 -2.2491 -5.7994 2.0749
7 C :dyz -0.0000 -2.1982 2.3224 -1.9516
8 C :fxxy -0.0419 0.0147 -0.1720 0.2375
9 C :fyyy 0.0140 0.0147 -0.1720 0.2375
10 C :fyzz -0.0000 -0.3086 -0.2674 -0.1280
11 C :fxxy 0.7097 -0.1286 -1.9236 -1.1654
12 C :fyyy -0.2366 -0.1286 -1.9236 -1.1654
13 C :fyzz -0.0000 -2.1733 -2.0043 -0.6465
14 C :g500 0.0695 0.0689 0.4911 -0.4217
15 C :g500 -0.0232 0.0689 0.4911 -0.4217
16 C :g500 0.0000 -0.1465 0.4602 -0.4267
17 O :py 0.0000 -0.4559 0.1999 -0.4270
18 O :py -0.0000 0.3632 1.0929 -3.6149
19 O :py 0.0000 8.0615 -4.1647 23.9224
20 O :py 0.0000 1.6543 -4.0406 1.8438
21 O :dyz 0.0000 0.0587 -0.0264 0.0964
22 O :dyz -0.0000 -0.8968 0.1372 -2.2262
23 O :dyz -0.0000 1.3674 1.4386 -4.1348
24 O :fxxy 0.0118 -0.0132 0.0252 -0.0672
25 O :fyyy -0.0039 -0.0132 0.0252 -0.0672
26 O :fyzz 0.0000 0.0241 -0.0351 0.1327
27 O :fxxy -0.1323 -0.2789 0.4494 -1.9434
28 O :fyyy 0.0441 -0.2789 0.4494 -1.9434
29 O :fyzz -0.0000 -0.7109 0.2799 -1.4308
30 O :g500 0.0138 0.0579 -0.0317 0.0980
31 O :g500 -0.0046 0.0579 -0.0317 0.0980
32 O :g500 0.0000 0.0814 0.0295 0.0163
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy 0.3709 -0.1584 1.0330 0.4483 -2.3752 -1.1708 0.0000
2 C :dxy -1.6261 -1.2609 -7.6360 -6.7487 9.8508 10.8717 0.0000
3 C :dxy 1.4050 -1.3903 0.6498 -0.9123 -0.9605 0.1311 0.0000
4 C :fxyz 0.0237 -0.2633 -0.2276 -0.4200 -0.2416 0.7908 0.0000
5 C :fxyz 0.2092 -0.9657 -0.0819 -2.9435 0.3128 1.3382 0.0000
6 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 -0.2934
7 C :g500 0.1678 -0.0026 0.5960 0.3764 -1.0623 -0.8340 0.2934
8 C :g500 0.1909 -0.1377 0.5433 0.0639 -1.1010 -0.5748 -0.0000
9 O :dxy -0.0003 0.0793 0.0246 0.0280 -0.0199 -0.0678 0.0000
10 O :dxy 0.0106 0.1756 0.0816 0.4718 -0.2891 -0.4419 -0.0000
11 O :dxy -0.3540 3.1160 1.3706 4.5125 0.3193 -3.4701 -0.0000
12 O :fxyz -0.0013 -0.0390 -0.0350 -0.0580 0.0117 0.1134 0.0000
13 O :fxyz 0.0808 -0.6294 -0.3399 -0.9792 -0.7313 2.1227 0.0000
14 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 0.0121
15 O :g500 -0.0047 0.0258 0.0073 0.0482 -0.0074 -0.0240 -0.0121
16 O :g500 -0.0095 0.0864 0.0544 0.1134 0.0584 -0.2061 0.0000
Orbital 8 9 10
1 C :dxy -1.3770 0.2359 -0.8635
2 C :dxy 1.8739 -2.5600 9.1118
3 C :dxy -0.7870 -0.2268 -0.4229
4 C :fxyz -0.2210 -0.3108 -0.6213
5 C :fxyz -1.5481 -1.1796 0.3432
6 C :g500 -0.5180 0.3196 -1.0534
7 C :g500 -0.5180 0.3196 -1.0534
8 C :g500 -0.7680 -0.9658 -1.1246
9 O :dxy 0.2056 0.0260 0.1037
10 O :dxy 0.7161 1.2154 0.2104
11 O :dxy 2.3605 1.1743 -0.4784
12 O :fxyz -0.0302 -0.1693 -0.1077
13 O :fxyz -1.8353 0.3164 -0.0273
14 O :g500 0.1382 0.0391 0.0224
15 O :g500 0.1382 0.0391 0.0224
16 O :g500 0.2025 0.0044 0.1197
Total CPU time used in SIRIUS : 2.47 seconds
Total wall time used in SIRIUS : 0.89 seconds
Date and time (Linux) : Wed Jan 22 14:27:52 2020
Host name : nazare013.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.8350
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5738
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 : -108.6600988960528298
Iter. 1: Coupled cluster CC2 energy : -108.6600929101471706
Iter. 2: Coupled cluster CC2 energy : -108.6612803452098319
Iter. 3: Coupled cluster CC2 energy : -108.6614165550220577
Iter. 4: Coupled cluster CC2 energy : -108.6613761181422717
Iter. 5: Coupled cluster CC2 energy : -108.6613746106322651
Iter. 6: Coupled cluster CC2 energy : -108.6613773365019000
Iter. 7: Coupled cluster CC2 energy : -108.6613773089392367
Iter. 8: Coupled cluster CC2 energy : -108.6613771711338785
Iter. 9: Coupled cluster CC2 energy : -108.6613771796410788
CC2 energy converged to within 0.10D-07 is -108.661377179641
Final 2-norm of the CC vector function: 8.66209772D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3264696244
Total MP2 energy: -108.6600988961
Total CC2 energy: -108.6613771796
+--------------------------------------------+
! 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. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3926545004 10.6846724710
2 0.4525134836 12.3135182615
3 0.4973107751 13.5325145743
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.268722679284721
@@ 1 2 -108.208863696074403
@@ 1 3 -108.164066404491493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1171 %
Double Excitation Contribution : 2.8829 %
||T1||/||T2|| : 5.8041
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 | | 0.978860 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.045798 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.063735 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.070791 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.037345 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.043864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197096
Printed all double excitations greater than 0.033958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2324 %
Double Excitation Contribution : 2.7676 %
||T1||/||T2|| : 5.9273
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 | | 0.204012 |
| 1 1 | 2 3 | 112 | | 0.946938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.052631 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.087300 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.049099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197213
Printed all double excitations greater than 0.033272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5050 %
Double Excitation Contribution : 4.4950 %
||T1||/||T2|| : 4.6094
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 | | 0.948347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.074373 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.058278 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.059160 |
| 2 1 2 1 | 3 1 1 2 | 168 56 | 14084 | -0.044095 |
| 3 1 3 1 | 3 1 1 2 | 199 56 | 19757 | -0.044095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042403
--------------------------
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. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3633050320 9.8860328117
2 0.4205623746 11.4440843585
3 0.4692307711 12.7684187967
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.298072147621880
@@ 1 2 -108.240814805078472
@@ 1 3 -108.192146408497209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4329 %
Double Excitation Contribution (+/-): 0.1368 % / 0.4302 %
||T1||/||T2|| : 13.2417
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 | | 0.884005 |
| 1 1 | 2 3 | 112 | | 0.418484 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.022385 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.015465 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.021587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199432
Printed all double excitations greater than 0.015061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2657 %
Double Excitation Contribution (+/-): 0.1505 % / 0.5838 %
||T1||/||T2|| : 11.6267
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 | | -0.428879 |
| 1 1 | 2 3 | 112 | | 0.867420 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.041947 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.024699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6911 %
Double Excitation Contribution (+/-): 0.4180 % / 0.8909 %
||T1||/||T2|| : 8.6832
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 | | 0.955419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.024713 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.023183 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.026450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.198687
Printed all double excitations greater than 0.022882
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3833039637 10.4302314266
2 0.5090069067 13.8507825049
3 0.5890710971 16.0294399491
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.278073215897933
@@ 2 2 -108.152370272897457
@@ 2 3 -108.072306082580155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5878 %
Double Excitation Contribution : 3.4122 %
||T1||/||T2|| : 5.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.973336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080686 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.090519 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.043462 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3448 %
Double Excitation Contribution : 4.6552 %
||T1||/||T2|| : 4.5256
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 | | 0.953329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.075617 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.052347 |
| 2 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.047975 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057632 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.047733 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.049709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2515 %
Double Excitation Contribution : 2.7485 %
||T1||/||T2|| : 5.9484
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 | | 0.958008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.034595 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.047678 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.061278 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.041406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033157
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3608176683 9.8183482013
2 0.5059185142 13.7667430694
3 0.5377526370 14.6329936149
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.300559511359609
@@ 2 2 -108.155458665418962
@@ 2 3 -108.123624542656145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3626 %
Double Excitation Contribution (+/-): 0.1228 % / 0.5146 %
||T1||/||T2|| : 12.4850
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 | | 0.960153 |
| 2 1 | 3 3 | 65 | | 0.221372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022602 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032727 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4122 %
Double Excitation Contribution (+/-): 0.4591 % / 1.1287 %
||T1||/||T2|| : 7.8729
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 | | 0.961053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034740 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.027315 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.028732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3093 %
Double Excitation Contribution (+/-): 0.1515 % / 0.5392 %
||T1||/||T2|| : 11.9912
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 | | 0.897169 |
| 2 1 | 3 3 | 65 | | -0.334186 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.025765 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.024762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016621
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3833039637 10.4302314266
2 0.5090069067 13.8507825049
3 0.5890710971 16.0294399491
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.278073215897734
@@ 3 2 -108.152370272897230
@@ 3 3 -108.072306082579288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5878 %
Double Excitation Contribution : 3.4122 %
||T1||/||T2|| : 5.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.973336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.080686 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.090519 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.043462 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.057807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.196558
Printed all double excitations greater than 0.036944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3448 %
Double Excitation Contribution : 4.6552 %
||T1||/||T2|| : 4.5256
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 | | 0.953329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.075617 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.052347 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.049709 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.057632 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.047733 |
| 1 1 3 1 | 44 44 1 1 | 153 44 | 7205 | -0.047975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195289
Printed all double excitations greater than 0.043152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2515 %
Double Excitation Contribution : 2.7485 %
||T1||/||T2|| : 5.9484
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 | | 0.958008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.034595 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.047678 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.061278 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.041406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197232
Printed all double excitations greater than 0.033157
*******************************************************************************
--------------------------
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. 32
Start vector guessed from diagonal
... selected element no. 64
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3608176683 9.8183482014
2 0.5059185142 13.7667430694
3 0.5377526370 14.6329936149
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.300559511359495
@@ 3 2 -108.155458665418749
@@ 3 3 -108.123624542655335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3626 %
Double Excitation Contribution (+/-): 0.1228 % / 0.5146 %
||T1||/||T2|| : 12.4850
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 | | 0.960153 |
| 3 1 | 3 3 | 65 | | 0.221372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.022602 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.032727 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.022988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199362
Printed all double excitations greater than 0.015968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4122 %
Double Excitation Contribution (+/-): 0.4591 % / 1.1287 %
||T1||/||T2|| : 7.8729
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 | | 0.961053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.034740 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.027315 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.028732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198406
Printed all double excitations greater than 0.025201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3093 %
Double Excitation Contribution (+/-): 0.1515 % / 0.5392 %
||T1||/||T2|| : 11.9912
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 | | 0.897169 |
| 3 1 | 3 3 | 65 | | -0.334186 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.025765 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.024762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.199308
Printed all double excitations greater than 0.016621
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6886951285 18.7403477442
2 0.8171459256 22.2356717367
3 1.0175465548 27.6888502554
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.972682051176378
@@ 4 2 -107.844231254057149
@@ 4 3 -107.643830624796692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.7403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8762 %
Double Excitation Contribution : 3.1238 %
||T1||/||T2|| : 5.5689
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 | | 0.978498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.048616 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.062311 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.060244 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.048245 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.046757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.196851
Printed all double excitations greater than 0.035349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6796 %
Double Excitation Contribution : 4.3204 %
||T1||/||T2|| : 4.7059
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 | | 0.966490 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.065731 |
| 3 1 2 1 | 12 34 1 1 | 60 34 | 30586 | 0.046003 |
| 3 1 2 1 | 16 34 1 1 | 64 34 | 30590 | 0.041896 |
| 3 1 2 1 | 12 35 1 1 | 60 35 | 30696 | -0.048069 |
| 2 1 3 1 | 12 35 1 1 | 91 35 | 30727 | -0.048069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.195632
Printed all double excitations greater than 0.041571
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2704 %
Double Excitation Contribution : 4.7296 %
||T1||/||T2|| : 4.4881
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 | | -0.677324 |
| 3 2 | 1 1 | 49 | | -0.677324 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 8 46 1 2 | 8 101 | 37904 | -0.048115 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | 44941 | -0.048115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195213
Printed all double excitations greater than 0.043495
*******************************************************************************
--------------------------
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. 17
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6744053253 18.3515024208
2 0.8164794630 22.2175363673
3 1.0129679396 27.5642597956
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.986971854311705
@@ 4 2 -107.844897716638002
@@ 4 3 -107.648409240084959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.3515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3974 %
Double Excitation Contribution (+/-): 0.1150 % / 0.4876 %
||T1||/||T2|| : 12.8428
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 | | 0.990772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.022915 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.027956 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.019308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5102 %
Double Excitation Contribution (+/-): 0.4108 % / 1.0790 %
||T1||/||T2|| : 8.1316
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 | | 0.981693 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.031916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024412
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3242 %
Double Excitation Contribution (+/-): 0.5757 % / 1.1001 %
||T1||/||T2|| : 7.6599
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 | | -0.683756 |
| 3 2 | 1 1 | 49 | | -0.683756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 33 1 | (-) 33 | 0.005541 |
| 3 2 1 1 | 5 1 2 1 | 36 1 | (-) 36 | 0.006841 |
| 3 2 1 1 | 3 1 3 1 | 65 1 | (-) 65 | -0.007164 |
| 3 2 1 1 | 5 1 3 1 | 67 1 | (-) 67 | 0.005460 |
| 3 2 1 1 | 1 2 1 2 | 1 33 | (-) 5249 | -0.005541 |
| 3 2 1 1 | 1 5 1 2 | 1 36 | (-) 5741 | -0.006841 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.009569 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.009584 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.009569 |
| 3 2 1 1 | 1 3 1 3 | 1 65 | (-) 10497 | 0.007164 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.009584 |
| 3 2 1 1 | 1 5 1 3 | 1 67 | (-) 10825 | -0.005460 |
| 4 2 2 1 | 9 1 1 1 | 102 1 | (-) 102 | -0.006168 |
| 1 2 3 1 | 41 1 1 1 | 150 1 | (-) 150 | -0.006165 |
| 1 2 3 1 | 40 1 1 3 | 149 63 | (-) 10317 | 0.005931 |
| 3 1 1 2 | 1 1 3 1 | 63 94 | (-) 15315 | -0.005931 |
| 3 1 1 2 | 1 2 1 1 | 1 95 | (-) 15417 | 0.006165 |
| 3 1 1 2 | 1 25 1 1 | 1 118 | (-) 19189 | -0.006168 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (+) 37797 | -0.006418 |
| 4 1 1 1 | 11 45 1 2 | 11 100 | (-) 37797 | 0.008569 |
| 4 1 1 1 | 3 45 2 2 | 19 100 | (-) 37805 | -0.005245 |
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.009944 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (+) 37904 | -0.018841 |
| 4 1 1 1 | 8 46 1 2 | 8 101 | (-) 37904 | 0.024041 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (+) 37905 | 0.006320 |
| 4 1 1 1 | 9 46 1 2 | 9 101 | (-) 37905 | -0.005212 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (+) 37908 | 0.016316 |
| 4 1 1 1 | 12 46 1 2 | 12 101 | (-) 37908 | -0.019850 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (+) 37910 | -0.006640 |
| 4 1 1 1 | 14 46 1 2 | 14 101 | (-) 37910 | 0.007844 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | (+) 37913 | -0.007424 |
| 4 1 1 1 | 1 46 2 2 | 17 101 | (-) 37913 | 0.008736 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (+) 44834 | -0.006418 |
| 4 1 1 1 | 8 54 1 3 | 8 164 | (-) 44834 | 0.008569 |
| 4 1 1 1 | 16 54 1 3 | 16 164 | (-) 44842 | -0.005245 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.009944 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (+) 44941 | -0.018841 |
| 4 1 1 1 | 5 55 1 3 | 5 165 | (-) 44941 | 0.024041 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (+) 44942 | 0.006320 |
| 4 1 1 1 | 6 55 1 3 | 6 165 | (-) 44942 | -0.005212 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (+) 44945 | 0.016316 |
| 4 1 1 1 | 9 55 1 3 | 9 165 | (-) 44945 | -0.019850 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (+) 44947 | -0.006640 |
| 4 1 1 1 | 11 55 1 3 | 11 165 | (-) 44947 | 0.007844 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | (+) 44950 | -0.007424 |
| 4 1 1 1 | 14 55 1 3 | 14 165 | (-) 44950 | 0.008736 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (+) 37848 | 0.017967 |
| 3 1 2 1 | 14 45 1 2 | 62 100 | (-) 37848 | -0.019837 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (+) 37850 | -0.017389 |
| 3 1 2 1 | 16 45 1 2 | 64 100 | (-) 37850 | 0.018765 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (+) 37852 | -0.005260 |
| 3 1 2 1 | 18 45 1 2 | 66 100 | (-) 37852 | 0.005262 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (+) 37854 | -0.009282 |
| 3 1 2 1 | 20 45 1 2 | 68 100 | (-) 37854 | 0.009503 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (+) 37855 | 0.014407 |
| 3 1 2 1 | 21 45 1 2 | 69 100 | (-) 37855 | -0.015752 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (+) 37863 | 0.006595 |
| 3 1 2 1 | 29 45 1 2 | 77 100 | (-) 37863 | -0.006996 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.012766 |
| 3 1 2 1 | 16 46 1 2 | 64 101 | (-) 37960 | -0.015764 |
| 3 1 2 1 | 17 46 1 2 | 65 101 | (-) 37961 | 0.009183 |
| 3 1 2 1 | 19 46 1 2 | 67 101 | (-) 37963 | -0.010488 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (+) 44885 | 0.017967 |
| 3 1 2 1 | 11 54 1 3 | 59 164 | (-) 44885 | -0.019837 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (+) 44887 | -0.017389 |
| 3 1 2 1 | 13 54 1 3 | 61 164 | (-) 44887 | 0.018765 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (+) 44889 | -0.005260 |
| 3 1 2 1 | 15 54 1 3 | 63 164 | (-) 44889 | 0.005262 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (+) 44891 | -0.009282 |
| 3 1 2 1 | 17 54 1 3 | 65 164 | (-) 44891 | 0.009503 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (+) 44892 | 0.014407 |
| 3 1 2 1 | 18 54 1 3 | 66 164 | (-) 44892 | -0.015752 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (+) 44900 | 0.006595 |
| 3 1 2 1 | 26 54 1 3 | 74 164 | (-) 44900 | -0.006996 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.011458 |
| 3 1 2 1 | 13 55 1 3 | 61 165 | (-) 44997 | -0.014083 |
| 3 1 2 1 | 14 55 1 3 | 62 165 | (-) 44998 | 0.008712 |
| 3 1 2 1 | 16 55 1 3 | 64 165 | (-) 45000 | -0.008995 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.011458 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (+) 37991 | 0.012186 |
| 2 1 3 1 | 16 46 1 2 | 95 101 | (-) 37991 | -0.014083 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (+) 37992 | -0.008139 |
| 2 1 3 1 | 17 46 1 2 | 96 101 | (-) 37992 | 0.008712 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (+) 37994 | 0.008773 |
| 2 1 3 1 | 19 46 1 2 | 98 101 | (-) 37994 | -0.008995 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.012766 |
| 2 1 3 1 | 13 55 1 3 | 92 165 | (-) 45028 | -0.015764 |
| 2 1 3 1 | 14 55 1 3 | 93 165 | (-) 45029 | 0.009183 |
| 2 1 3 1 | 16 55 1 3 | 95 165 | (-) 45031 | -0.010488 |
| 3 2 2 2 | 25 4 1 1 | 73 169 | (+) 45449 | -0.012186 |
| 2 2 3 2 | 1 6 1 1 | 80 171 | (+) 45676 | 0.008139 |
| 2 2 3 2 | 15 10 1 1 | 94 175 | (+) 46130 | -0.008773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198317
Printed all double excitations greater than 0.005178
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 : -108.6613771796410788
Iter. 1: Coupled cluster CCSD energy : -108.6659391490950100
Iter. 2: Coupled cluster CCSD energy : -108.6694214305078958
Iter. 3: Coupled cluster CCSD energy : -108.6694970961866744
Iter. 4: Coupled cluster CCSD energy : -108.6694388588707909
Iter. 5: Coupled cluster CCSD energy : -108.6694425102448065
Iter. 6: Coupled cluster CCSD energy : -108.6694426386220442
Iter. 7: Coupled cluster CCSD energy : -108.6694422398612687
Iter. 8: Coupled cluster CCSD energy : -108.6694422642448075
Iter. 9: Coupled cluster CCSD energy : -108.6694422714398769
CCSD energy converged to within 0.10D-07 is -108.669442271440
Final 2-norm of the CC vector function: 9.24740028D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.6613771796
Total CCSD energy: -108.6694422714
+--------------------------------------------+
! 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 0.3925851562 10.6827855213
2 0.4508958528 12.2695002889
3 0.5069658592 13.7952427768
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.276857115210916
@@ 1 2 -108.218546418653304
@@ 1 3 -108.162476412210694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3190 %
Double Excitation Contribution : 3.6810 %
||T1||/||T2|| : 5.1153
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 | | 0.974345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.043817 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.066704 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.085601 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.050509 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.058969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2218 %
Double Excitation Contribution : 3.7782 %
||T1||/||T2|| : 5.0465
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 | | 0.948182 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.066312 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.101375 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.077800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.196185
Printed all double excitations greater than 0.038875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6424 %
Double Excitation Contribution : 4.3576 %
||T1||/||T2|| : 4.6849
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 | | 0.953460 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.064759 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.053948 |
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.044651 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.060893 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.046391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195594
Printed all double excitations greater than 0.041750
--------------------------
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 0.3635171729 9.8918054574
2 0.4203768422 11.4390357663
3 0.4746812484 12.9167338286
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.305925098586243
@@ 1 2 -108.249065429231038
@@ 1 3 -108.194761022999984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3220 %
Double Excitation Contribution (+/-): 0.1285 % / 0.5496 %
||T1||/||T2|| : 12.1031
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 | | 0.883636 |
| 1 1 | 2 3 | 112 | | 0.417710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.024506 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.017689 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.025659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199321
Printed all double excitations greater than 0.016469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1090 %
Double Excitation Contribution (+/-): 0.1349 % / 0.7561 %
||T1||/||T2|| : 10.5467
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 | | -0.426424 |
| 1 1 | 2 3 | 112 | | 0.866694 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.047096 |
| 1 1 1 1 | 5 2 3 3 | 115 112 | (-) 6667 | -0.018883 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.029707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199107
Printed all double excitations greater than 0.018879
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7602 %
Double Excitation Contribution (+/-): 0.3674 % / 0.8724 %
||T1||/||T2|| : 8.9252
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 | | 0.950757 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.026024 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.028847 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.023233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9518
Printed all single excitations greater than 0.198756
Printed all double excitations greater than 0.022269
*******************************************************************************
--------------------------
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 0.3818626782 10.3910120525
2 0.5177257668 14.0880347552
3 0.5878657828 15.9966416808
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.287579593219078
@@ 2 2 -108.151716504663298
@@ 2 3 -108.081576488597108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
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 | | 0.968027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085435 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104179 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053969 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5502 %
Double Excitation Contribution : 4.4498 %
||T1||/||T2|| : 4.6339
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 | | 0.951534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063428 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.046267 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.061455 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.053873 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.043563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4354 %
Double Excitation Contribution : 3.5646 %
||T1||/||T2|| : 5.2013
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 | | 0.954158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.038419 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.051517 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.074303 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.041552 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037760
*******************************************************************************
--------------------------
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 0.3594652651 9.7815474389
2 0.5133666743 13.9694178157
3 0.5368802092 14.6092536471
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.309977006336680
@@ 2 2 -108.156075597111879
@@ 2 3 -108.132562062245043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1596 %
Double Excitation Contribution (+/-): 0.1097 % / 0.7306 %
||T1||/||T2|| : 10.8626
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 | | 0.958997 |
| 2 1 | 3 3 | 65 | | 0.222693 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028242 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.040505 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019903 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.031195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.3754 % / 1.0984 %
||T1||/||T2|| : 8.1762
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 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029644 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.030786 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.026860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.1468 % / 0.7550 %
||T1||/||T2|| : 10.4827
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 | | 0.890818 |
| 2 1 | 3 3 | 65 | | -0.332172 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.031207 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.031002 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.019655 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.021190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
*******************************************************************************
--------------------------
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 0.3818626782 10.3910120525
2 0.5177257668 14.0880347552
3 0.5878657828 15.9966416808
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.287579593219093
@@ 3 2 -108.151716504663270
@@ 3 3 -108.081576488596866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6109 %
Double Excitation Contribution : 4.3891 %
||T1||/||T2|| : 4.6673
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 | | 0.968027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.085435 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.104179 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.053969 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.076396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.195562
Printed all double excitations greater than 0.041900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5502 %
Double Excitation Contribution : 4.4498 %
||T1||/||T2|| : 4.6339
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 | | 0.951534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.063428 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.046267 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.043563 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.061455 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.053873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195500
Printed all double excitations greater than 0.042189
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4354 %
Double Excitation Contribution : 3.5646 %
||T1||/||T2|| : 5.2013
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 | | 0.954158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.038419 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.051517 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.074303 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.041552 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.052919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.196403
Printed all double excitations greater than 0.037760
*******************************************************************************
--------------------------
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 0.3594652651 9.7815474389
2 0.5133666743 13.9694178157
3 0.5368802092 14.6092536471
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.309977006336737
@@ 3 2 -108.156075597111837
@@ 3 3 -108.132562062244816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1596 %
Double Excitation Contribution (+/-): 0.1097 % / 0.7306 %
||T1||/||T2|| : 10.8626
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 | | 0.958997 |
| 3 1 | 3 3 | 65 | | 0.222693 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.028242 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.040505 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.019903 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.031195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5262 %
Double Excitation Contribution (+/-): 0.3754 % / 1.0984 %
||T1||/||T2|| : 8.1762
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 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.029644 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.030786 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.026860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.198521
Printed all double excitations greater than 0.024280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0982 %
Double Excitation Contribution (+/-): 0.1468 % / 0.7550 %
||T1||/||T2|| : 10.4827
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 | | 0.890818 |
| 3 1 | 3 3 | 65 | | -0.332172 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.031207 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.031002 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.019655 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.021190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018993
*******************************************************************************
--------------------------
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 0.6841190715 18.6158268993
2 0.8198210494 22.3084655576
3 1.0126558615 27.5557677200
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.985323199964782
@@ 4 2 -107.849621222076465
@@ 4 3 -107.656786409929381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.6158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2416 %
Double Excitation Contribution : 4.7584 %
||T1||/||T2|| : 4.4738
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 | | 0.970200 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.055767 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.047370 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.047370 |
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.044510 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.073879 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.079659 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.057676 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.060914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043628
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9817 %
Double Excitation Contribution : 5.0183 %
||T1||/||T2|| : 4.3505
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 | | 0.962772 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.046275 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.060032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.194917
Printed all double excitations greater than 0.044803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.8159 %
Double Excitation Contribution : 24.1841 %
||T1||/||T2|| : 1.7706
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 | | -0.600841 |
| 3 2 | 1 1 | 49 | | -0.600841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.318602 |
| 3 2 1 1 | 2 1 3 3 | 64 63 | 10232 | 0.110943 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.163777 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | 10395 | 0.110943 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.163777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.174145
Printed all double excitations greater than 0.098355
*******************************************************************************
--------------------------
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 0.6707669288 18.2524966149
2 0.8187672515 22.2797902586
3 1.0160443932 27.6479743567
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.998675342638705
@@ 4 2 -107.850675019957905
@@ 4 3 -107.653397878278511
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1002 %
Double Excitation Contribution (+/-): 0.1118 % / 0.7879 %
||T1||/||T2|| : 10.4948
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 | | 0.989098 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.031260 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.038866 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.021811 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.027886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.199098
Printed all double excitations greater than 0.018971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3756 %
Double Excitation Contribution (+/-): 0.3568 % / 1.2676 %
||T1||/||T2|| : 7.7822
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 | | 0.980121 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.029298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.198369
Printed all double excitations greater than 0.025490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7775 %
Double Excitation Contribution (+/-): 0.4612 % / 1.7613 %
||T1||/||T2|| : 6.6329
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 | | -0.679236 |
| 3 2 | 1 1 | 49 | | -0.679236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 64 63 | (-) 10232 | -0.039868 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | (-) 10233 | 0.035163 |
| 3 2 1 1 | 1 2 3 3 | 63 64 | (-) 10395 | 0.039868 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | (-) 10559 | -0.035163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.197765
Printed all double excitations greater than 0.029816
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 : -108.6694422714398769
Iter. 1: Coupled cluster CC3 energy : -108.6777227040126235
Iter. 2: Coupled cluster CC3 energy : -108.6778182759892388
Iter. 3: Coupled cluster CC3 energy : -108.6779561047697626
Iter. 4: Coupled cluster CC3 energy : -108.6779776311022943
Iter. 5: Coupled cluster CC3 energy : -108.6779724245961347
Iter. 6: Coupled cluster CC3 energy : -108.6779722210613670
Iter. 7: Coupled cluster CC3 energy : -108.6779726463313835
Iter. 8: Coupled cluster CC3 energy : -108.6779725939626360
Iter. 9: Coupled cluster CC3 energy : -108.6779725937564223
CC3 energy converged to within 0.10D-07 is -108.677972593756
Final 2-norm of the CC vector function: 3.47090845D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.6694422714
Total CC3 energy: -108.6779725938
+--------------------------------------------+
! 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= 0.506966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3916350406 10.6569315594
2 0.4496749595 12.2362780930
3 0.5029406545 13.6857113850
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.286337553174633
@@ 1 2 -108.228297634240391
@@ 1 3 -108.175031939234842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4201 %
Double Excitation Contribution : 4.5799 %
||T1||/||T2|| : 4.5645
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 | | 0.969800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058612 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.077168 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.095031 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055873 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195366
Printed all double excitations greater than 0.042801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5499 %
Double Excitation Contribution : 4.4501 %
||T1||/||T2|| : 4.6337
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 | | 0.944874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071658 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110765 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0389 %
Double Excitation Contribution : 5.9611 %
||T1||/||T2|| : 3.9718
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 | | 0.943015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.083632 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.065678 |
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.051192 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.083469 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.055539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.193947
Printed all double excitations greater than 0.048831
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= 0.502941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391633 10.656884
2 0.449672 12.236207
3 0.502942 13.685760
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.175030149523721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4202 %
Double Excitation Contribution : 4.5798 %
||T1||/||T2|| : 4.5645
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 | | 0.969801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058609 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.077168 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.095030 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055873 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195367
Printed all double excitations greater than 0.042801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5499 %
Double Excitation Contribution : 4.4501 %
||T1||/||T2|| : 4.6337
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 | | 0.944871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071658 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110764 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.195499
Printed all double excitations greater than 0.042190
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0414 %
Double Excitation Contribution : 5.9586 %
||T1||/||T2|| : 3.9727
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 | | 0.943037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | -0.083601 |
| 1 1 1 1 | 3 1 2 2 | 58 56 | 1709 | 0.065659 |
| 1 1 1 1 | 7 1 2 2 | 62 56 | 1947 | 0.051184 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | 6272 | 0.083440 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | 6726 | -0.055531 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.193950
Printed all double excitations greater than 0.048821
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= 0.449672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391641 10.657095
2 0.449675 12.236283
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.228297444458065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4392 %
Double Excitation Contribution : 4.5608 %
||T1||/||T2|| : 4.5745
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 | | 0.969900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.058259 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076935 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.094826 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055780 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.062001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195386
Printed all double excitations greater than 0.042712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5634 %
Double Excitation Contribution : 4.4366 %
||T1||/||T2|| : 4.6411
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 | | 0.944939 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.071542 |
| 1 1 1 1 | 2 2 3 3 | 112 112 | 6328 | 0.110558 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | 6782 | -0.081726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195513
Printed all double excitations greater than 0.042127
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.391641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.391647 10.657265
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.286325307218789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4580 %
Double Excitation Contribution : 4.5420 %
||T1||/||T2|| : 4.5844
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 | | 0.969997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | -0.057908 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.076710 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.094618 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | 6666 | -0.055687 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | 6781 | -0.061951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195405
Printed all double excitations greater than 0.042624
--------------------------
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= 0.474681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3639937111 9.9047727217
2 0.4206770524 11.4472049009
3 0.4729997927 12.8709790908
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.313978882693803
@@ 1 2 -108.257295541364783
@@ 1 3 -108.204972801041833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1744 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6612 %
||T1||/||T2|| : 10.9601
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 | | 0.885945 |
| 1 1 | 2 3 | 112 | | 0.410610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028335 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018997 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.1744 % / 0.9273 %
||T1||/||T2|| : 9.4749
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 | | -0.412424 |
| 1 1 | 2 3 | 112 | | 0.873021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053603 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.5218 % / 1.1635 %
||T1||/||T2|| : 7.6378
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 | | 0.950132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.026117 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.035496 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.038430 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.027698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
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= 0.473000
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363992 9.904722
2 0.420675 11.447139
3 0.472995 12.870836
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.204978054491320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1744 %
Double Excitation Contribution (+/-): 0.1644 % / 0.6612 %
||T1||/||T2|| : 10.9600
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 | | 0.885947 |
| 1 1 | 2 3 | 112 | | 0.410605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028336 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018997 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.1744 % / 0.9273 %
||T1||/||T2|| : 9.4749
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 | | -0.412420 |
| 1 1 | 2 3 | 112 | | 0.873023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053603 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8708 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3147 %
Double Excitation Contribution (+/-): 0.5218 % / 1.1635 %
||T1||/||T2|| : 7.6378
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 | | 0.950132 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 58 56 | (-) 1709 | 0.026117 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (+) 6272 | 0.035495 |
| 1 1 1 1 | 2 1 3 2 | 112 56 | (-) 6272 | 0.038430 |
| 1 1 1 1 | 6 1 3 2 | 116 56 | (-) 6726 | -0.027698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.198308
Printed all double excitations greater than 0.025964
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= 0.420675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363977 9.904330
2 0.420657 11.446669
Converged root to diff. 0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.257315244929444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1767 %
Double Excitation Contribution (+/-): 0.1638 % / 0.6594 %
||T1||/||T2|| : 10.9758
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 | | 0.885914 |
| 1 1 | 2 3 | 112 | | 0.410710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028265 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018976 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9020 %
Double Excitation Contribution (+/-): 0.1736 % / 0.9244 %
||T1||/||T2|| : 9.4906
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 | | -0.412659 |
| 1 1 | 2 3 | 112 | | 0.872940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | -0.053490 |
| 1 1 1 1 | 6 2 3 3 | 116 112 | (-) 6782 | -0.031339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198899
Printed all double excitations greater than 0.020958
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.363977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.363965 9.903986
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.314007800149497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1794 %
Double Excitation Contribution (+/-): 0.1631 % / 0.6574 %
||T1||/||T2|| : 10.9940
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 | | 0.885946 |
| 1 1 | 2 3 | 112 | | 0.410685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 112 111 | (-) 6327 | 0.028189 |
| 1 1 1 1 | 5 1 3 3 | 115 111 | (-) 6666 | -0.018954 |
| 1 1 1 1 | 6 1 3 3 | 116 111 | (-) 6781 | -0.027418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199178
Printed all double excitations greater than 0.018117
*******************************************************************************
--------------------------
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= 0.587866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812312410 10.3738297719
2 0.5142444983 13.9933046206
3 0.5868070276 15.9678314838
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.296741352748981
@@ 2 2 -108.163728095474241
@@ 2 3 -108.091165566205433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6779 %
Double Excitation Contribution : 5.3221 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.962710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8349 %
Double Excitation Contribution : 6.1651 %
||T1||/||T2|| : 3.9013
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 | | 0.942366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6215 %
Double Excitation Contribution : 4.3785 %
||T1||/||T2|| : 4.6732
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 | | 0.949206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043405 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059415 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.084129 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045126 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.056327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041850
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= 0.586807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381231 10.373818
2 0.514244 13.993278
3 0.586807 15.967829
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.091165647007173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6779 %
Double Excitation Contribution : 5.3221 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.962710 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8349 %
Double Excitation Contribution : 6.1651 %
||T1||/||T2|| : 3.9013
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 | | 0.942367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6215 %
Double Excitation Contribution : 4.3785 %
||T1||/||T2|| : 4.6732
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 | | 0.949206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 34 2 2 | 36 89 | 14468 | -0.043405 |
| 1 1 2 1 | 51 33 1 2 | 144 88 | 14412 | 0.059415 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | 14413 | 0.084129 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | 14416 | -0.045126 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | 14417 | -0.056327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041850
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= 0.514244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381221 10.373540
2 0.514284 13.994372
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.163688859979800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7040 %
Double Excitation Contribution : 5.2960 %
||T1||/||T2|| : 4.2287
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 | | 0.962862 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096742 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114764 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057938 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8858 %
Double Excitation Contribution : 6.1142 %
||T1||/||T2|| : 3.9186
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 | | 0.942651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083164 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058168 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.082395 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064194 |
| 4 1 3 1 | 5 44 1 1 | 153 44 | 7205 | -0.050790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049454
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381207 10.373159
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.296766020811276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7472 %
Double Excitation Contribution : 5.2528 %
||T1||/||T2|| : 4.2471
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 | | 0.963095 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096203 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114239 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057785 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.079936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045838
*******************************************************************************
--------------------------
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= 0.536880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3599198305 9.7939167925
2 0.5104337889 13.8896099440
3 0.5363455681 14.5947053228
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.318052763257043
@@ 2 2 -108.167538804837193
@@ 2 3 -108.141627025659275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
||T1||/||T2|| : 9.8062
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 | | 0.957974 |
| 2 1 | 3 3 | 65 | | 0.222700 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9276 %
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
||T1||/||T2|| : 6.8741
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 | | 0.951801 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
||T1||/||T2|| : 9.4608
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 | | 0.893723 |
| 2 1 | 3 3 | 65 | | -0.332671 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021023
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= 0.536346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359919 9.793897
2 0.510432 13.889557
3 0.536345 14.594692
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.141627501902803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
||T1||/||T2|| : 9.8061
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 | | 0.957974 |
| 2 1 | 3 3 | 65 | | 0.222699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9276 %
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
||T1||/||T2|| : 6.8741
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 | | 0.951802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
||T1||/||T2|| : 9.4609
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 | | 0.893724 |
| 2 1 | 3 3 | 65 | | -0.332671 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 51 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
| 1 1 2 1 | 52 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
| 1 1 2 1 | 55 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
| 4 1 3 1 | 1 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021023
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= 0.510432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359910 9.793645
2 0.510445 13.889908
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.167527866338389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.1419 % / 0.8856 %
||T1||/||T2|| : 9.8146
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 | | 0.957992 |
| 2 1 | 3 3 | 65 | | 0.222673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032034 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044931 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021411 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9332 %
Double Excitation Contribution (+/-): 0.5386 % / 1.5282 %
||T1||/||T2|| : 6.8836
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 | | 0.951847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039328 |
| 2 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030044 |
| 2 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030662 |
| 1 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041727 |
| 1 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028753
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359855 9.792156
Converged root to diff. 0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.318117470824589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9827 %
Double Excitation Contribution (+/-): 0.1401 % / 0.8772 %
||T1||/||T2|| : 9.8640
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 | | 0.958065 |
| 2 1 | 3 3 | 65 | | 0.222577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031818 |
| 2 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044673 |
| 2 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021344 |
| 2 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020172
*******************************************************************************
--------------------------
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= 0.587866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3812312410 10.3738297719
2 0.5142444983 13.9933046206
3 0.5868070276 15.9678314838
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.296741352749208
@@ 3 2 -108.163728095474468
@@ 3 3 -108.091165566204822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6779 %
Double Excitation Contribution : 5.3221 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.962710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8349 %
Double Excitation Contribution : 6.1651 %
||T1||/||T2|| : 3.9013
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 | | 0.942366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050942 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6215 %
Double Excitation Contribution : 4.3785 %
||T1||/||T2|| : 4.6732
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 | | 0.949206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043405 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059415 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.084129 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045126 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.056327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041850
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= 0.586807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381231 10.373818
2 0.514244 13.993278
3 0.586807 15.967829
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.091165647006562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6779 %
Double Excitation Contribution : 5.3221 %
||T1||/||T2|| : 4.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.962710 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.097067 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.115082 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.058029 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.194605
Printed all double excitations greater than 0.046139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8349 %
Double Excitation Contribution : 6.1651 %
||T1||/||T2|| : 3.9013
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 | | 0.942367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083805 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058522 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050942 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.083159 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193737
Printed all double excitations greater than 0.049659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6215 %
Double Excitation Contribution : 4.3785 %
||T1||/||T2|| : 4.6732
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 | | 0.949206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 34 3 2 | 67 89 | 14499 | -0.043405 |
| 1 1 3 1 | 35 33 1 2 | 144 88 | 14412 | 0.059415 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | 14413 | 0.084129 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | 14416 | -0.045126 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | 14417 | -0.056327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041850
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= 0.514244
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381221 10.373540
2 0.514284 13.994372
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.163688859980013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7040 %
Double Excitation Contribution : 5.2960 %
||T1||/||T2|| : 4.2287
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 | | 0.962862 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096742 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114764 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057938 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.080066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.194632
Printed all double excitations greater than 0.046026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8858 %
Double Excitation Contribution : 6.1142 %
||T1||/||T2|| : 3.9186
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 | | 0.942651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | 7093 | -0.083164 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | 7095 | 0.058168 |
| 3 1 1 1 | 20 45 1 1 | 20 45 | 7236 | -0.050790 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | 7149 | 0.082395 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | 7153 | -0.064194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.193789
Printed all double excitations greater than 0.049454
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381207 10.373159
Converged root to diff. 0.000014 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.296766020811489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7472 %
Double Excitation Contribution : 5.2528 %
||T1||/||T2|| : 4.2471
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 | | 0.963095 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | 0.096203 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | 14186 | 0.114239 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | 14189 | -0.057785 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | 14190 | -0.079936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194676
Printed all double excitations greater than 0.045838
*******************************************************************************
--------------------------
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= 0.536880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3599198305 9.7939167925
2 0.5104337889 13.8896099440
3 0.5363455681 14.5947053228
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.318052763257171
@@ 3 2 -108.167538804837420
@@ 3 3 -108.141627025659133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
||T1||/||T2|| : 9.8062
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 | | 0.957974 |
| 3 1 | 3 3 | 65 | | 0.222700 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9276 %
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
||T1||/||T2|| : 6.8741
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 | | 0.951801 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
||T1||/||T2|| : 9.4608
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 | | 0.893723 |
| 3 1 | 3 3 | 65 | | -0.332671 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021023
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= 0.536346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359919 9.793897
2 0.510432 13.889557
3 0.536345 14.594692
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.141627501902647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9708 %
Double Excitation Contribution (+/-): 0.1422 % / 0.8870 %
||T1||/||T2|| : 9.8061
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 | | 0.957974 |
| 3 1 | 3 3 | 65 | | 0.222699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032072 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044975 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021422 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9276 %
Double Excitation Contribution (+/-): 0.5402 % / 1.5322 %
||T1||/||T2|| : 6.8741
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 | | 0.951802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039428 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030107 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030744 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041821 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197917
Printed all double excitations greater than 0.028792
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8951 %
Double Excitation Contribution (+/-): 0.1768 % / 0.9281 %
||T1||/||T2|| : 9.4609
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 | | 0.893724 |
| 3 1 | 3 3 | 65 | | -0.332671 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 35 33 1 2 | 144 88 | (-) 14412 | -0.036437 |
| 1 1 3 1 | 36 33 1 2 | 145 88 | (-) 14413 | -0.035031 |
| 1 1 3 1 | 39 33 1 2 | 148 88 | (-) 14416 | 0.021656 |
| 1 1 3 1 | 40 33 1 2 | 149 88 | (-) 14417 | 0.022671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.198892
Printed all double excitations greater than 0.021023
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= 0.510432
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359910 9.793645
2 0.510445 13.889908
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.167527866338617
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9725 %
Double Excitation Contribution (+/-): 0.1419 % / 0.8856 %
||T1||/||T2|| : 9.8146
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 | | 0.957992 |
| 3 1 | 3 3 | 65 | | 0.222673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.032034 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044931 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021411 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198970
Printed all double excitations greater than 0.020273
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9332 %
Double Excitation Contribution (+/-): 0.5386 % / 1.5282 %
||T1||/||T2|| : 6.8836
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 | | 0.951847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 44 2 1 | 41 44 | (-) 7093 | 0.039328 |
| 3 1 1 1 | 12 44 2 1 | 43 44 | (-) 7095 | -0.030044 |
| 3 1 1 1 | 27 32 1 2 | 27 87 | (+) 14131 | -0.030662 |
| 4 1 2 1 | 4 44 1 1 | 97 44 | (-) 7149 | -0.041727 |
| 4 1 2 1 | 8 44 1 1 | 101 44 | (-) 7153 | 0.032363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.197922
Printed all double excitations greater than 0.028753
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.359910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.359855 9.792156
Converged root to diff. 0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.318117470824717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9827 %
Double Excitation Contribution (+/-): 0.1401 % / 0.8772 %
||T1||/||T2|| : 9.8640
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 | | 0.958065 |
| 3 1 | 3 3 | 65 | | 0.222577 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | (-) 14185 | -0.031818 |
| 3 1 1 1 | 20 32 3 2 | 82 87 | (-) 14186 | -0.044673 |
| 3 1 1 1 | 23 32 3 2 | 85 87 | (-) 14189 | 0.021344 |
| 3 1 1 1 | 24 32 3 2 | 86 87 | (-) 14190 | 0.032807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.198980
Printed all double excitations greater than 0.020172
*******************************************************************************
--------------------------
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= 1.012656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6826582774 18.5760766698
2 0.8156232650 22.1942380343
3 0.9540176356 25.9601404263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.995314316381453
@@ 4 2 -107.862349328762150
@@ 4 3 -107.723954958122007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8897 %
Double Excitation Contribution : 6.1103 %
||T1||/||T2|| : 3.9199
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 | | 0.962873 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075868 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057856 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057856 |
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049590 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082982 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.087103 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061198 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9646 %
Double Excitation Contribution : 8.0354 %
||T1||/||T2|| : 3.3830
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 | | 0.946850 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.069524 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.069524 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.062578 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.079376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.191796
Printed all double excitations greater than 0.056693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9904 %
Double Excitation Contribution : 91.0096 %
||T1||/||T2|| : 0.3143
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 | | -0.187083 |
| 3 2 | 1 1 | 49 | | -0.187083 |
| 4 1 | 1 2 | 17 | | -0.090414 |
| 4 1 | 1 3 | 33 | | -0.083002 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.293105 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.293105 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.702435 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.250983 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.250983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.059968
Printed all double excitations greater than 0.190798
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= 0.954018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682673 18.576465
2 0.815694 22.196163
3 0.956080 26.016251
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= 0.956080
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682672 18.576463
2 0.815694 22.196172
3 0.956010 26.014353
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.721962674661739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9209 %
Double Excitation Contribution : 6.0791 %
||T1||/||T2|| : 3.9306
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 | | 0.963039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.075309 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057649 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057649 |
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049527 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082798 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086938 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061147 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.193826
Printed all double excitations greater than 0.049312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0683 %
Double Excitation Contribution : 7.9317 %
||T1||/||T2|| : 3.4070
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 | | 0.947383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.068040 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.068040 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.062123 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.078912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4971 %
Double Excitation Contribution : 90.5029 %
||T1||/||T2|| : 0.3239
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 | | -0.194033 |
| 3 2 | 1 1 | 49 | | -0.194033 |
| 4 1 | 1 2 | 17 | | -0.088087 |
| 4 1 | 1 3 | 33 | | -0.082575 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.286976 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.286976 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.702205 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.253041 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.253041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.061635
Printed all double excitations greater than 0.190266
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= 0.815694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682708 18.577422
2 0.815836 22.200039
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= 0.815836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682708 18.577422
2 0.815836 22.200040
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.862136111630221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9899 %
Double Excitation Contribution : 6.0101 %
||T1||/||T2|| : 3.9546
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 | | 0.963405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.074087 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.057172 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.057172 |
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049378 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082385 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086579 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.061033 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.193897
Printed all double excitations greater than 0.049031
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.2000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2856 %
Double Excitation Contribution : 7.7144 %
||T1||/||T2|| : 3.4587
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 | | 0.948501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | 5147 | -0.064980 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | 10200 | -0.064980 |
| 4 1 1 1 | 4 35 1 1 | 4 35 | 30640 | 0.061226 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | 30584 | -0.077898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192131
Printed all double excitations greater than 0.055550
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.682708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.682741 18.578322
Converged root to diff. -0.000033 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.995231814689291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.5783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0485 %
Double Excitation Contribution : 5.9515 %
||T1||/||T2|| : 3.9752
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 | | 0.963712 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.073067 |
| 3 2 1 1 | 3 1 3 3 | 65 63 | 10233 | -0.056760 |
| 3 2 1 1 | 1 3 3 3 | 63 65 | 10559 | -0.056760 |
| 3 2 1 1 | 3 3 3 3 | 65 65 | 10561 | -0.049238 |
| 4 1 1 1 | 5 13 1 2 | 5 68 | 34271 | 0.082021 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | 34272 | 0.086274 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | 34275 | -0.060927 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | 34276 | -0.062794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.193957
Printed all double excitations greater than 0.048792
*******************************************************************************
--------------------------
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= 1.016044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6708698697 18.2552977806
2 0.8146196320 22.1669277926
3 0.9793738995 26.6501194645
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -108.007102724006700
@@ 4 2 -107.863352961708941
@@ 4 3 -107.698598694258038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8772 %
Double Excitation Contribution (+/-): 0.1452 % / 0.9776 %
||T1||/||T2|| : 9.3841
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 | | 0.987745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.036057 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043491 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023663 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198874
Printed all double excitations greater than 0.021193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3480 %
Double Excitation Contribution (+/-): 0.5113 % / 2.1406 %
||T1||/||T2|| : 6.0587
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 | | 0.974518 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.040961 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.040961 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.039724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.197330
Printed all double excitations greater than 0.032570
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3281 %
Double Excitation Contribution (+/-): 4.0733 % / 89.5986 %
||T1||/||T2|| : 0.2599
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 | | 0.063676 |
| 3 2 | 1 1 | 49 | | 0.063676 |
| 4 1 | 1 2 | 17 | | 0.221155 |
| 4 1 | 2 2 | 18 | | 0.061932 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.576592 |
| 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.219671 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.576592 |
| 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.219671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9068
Printed all single excitations greater than 0.050311
Printed all double excitations greater than 0.193569
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= 0.979374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670859 18.255005
2 0.814665 22.168174
3 0.981807 26.716321
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= 0.981807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670862 18.255091
2 0.814672 22.168363
3 0.981649 26.712038
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= 0.981649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670862 18.255086
2 0.814672 22.168351
3 0.981660 26.712314
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.696313088344823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8799 %
Double Excitation Contribution (+/-): 0.1447 % / 0.9753 %
||T1||/||T2|| : 9.3958
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 | | 0.987761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.036001 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043436 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023646 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198877
Printed all double excitations greater than 0.021167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3709 %
Double Excitation Contribution (+/-): 0.5091 % / 2.1200 %
||T1||/||T2|| : 6.0857
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 | | 0.974638 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.040323 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.040323 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.039540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.7123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.3171 %
Double Excitation Contribution (+/-): 4.1258 % / 89.5571 %
||T1||/||T2|| : 0.2597
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 | | 0.068165 |
| 3 2 | 1 1 | 49 | | 0.068165 |
| 4 1 | 1 2 | 17 | | 0.218069 |
| 4 1 | 2 2 | 18 | | 0.061715 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | -0.575482 |
| 3 2 1 1 | 1 3 3 2 | 63 34 | (-) 5475 | -0.220705 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | 0.575482 |
| 3 2 1 1 | 3 1 2 3 | 34 63 | (-) 10202 | 0.220705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.050268
Printed all double excitations greater than 0.193580
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= 0.814672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670818 18.253894
2 0.814867 22.173672
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= 0.814867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670819 18.253900
2 0.814868 22.173689
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.863104474658670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8935 %
Double Excitation Contribution (+/-): 0.1426 % / 0.9639 %
||T1||/||T2|| : 9.4536
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 | | 0.987837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.035700 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.043141 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023552 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.1737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4661 %
Double Excitation Contribution (+/-): 0.4989 % / 2.0350 %
||T1||/||T2|| : 6.2021
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 | | 0.975128 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 63 32 | (-) 5147 | 0.037711 |
| 3 2 1 1 | 1 1 2 3 | 32 63 | (-) 10200 | -0.037711 |
| 3 1 2 1 | 10 34 1 1 | 58 34 | (-) 30584 | 0.038856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.197450
Printed all double excitations greater than 0.031836
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.670819
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.670789 18.253089
Converged root to diff. 0.000030 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -108.007183887647088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 18.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9033 %
Double Excitation Contribution (+/-): 0.1411 % / 0.9557 %
||T1||/||T2|| : 9.4963
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 | | 0.987887 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 13 1 2 | 5 68 | (-) 34271 | -0.035484 |
| 4 1 1 1 | 6 13 1 2 | 6 68 | (-) 34272 | -0.042930 |
| 4 1 1 1 | 9 13 1 2 | 9 68 | (-) 34275 | 0.023485 |
| 4 1 1 1 | 10 13 1 2 | 10 68 | (-) 34276 | 0.029316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020945
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.3264696244
Total MP2 energy: -108.6600988961
Total CC2 energy: -108.6613771796
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3926545 | 10.68467 | 86177.701 | 97.12 |
| ^1A1 | 2 | 0.4525135 | 12.31352 | 99315.229 | 97.23 |
| ^1A1 | 3 | 0.4973108 | 13.53251 | 109147.098 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3633050 | 9.88603 | 79736.237 | 99.43 |
| ^3A1 | 2 | 0.4205624 | 11.44408 | 92302.771 | 99.27 |
| ^3A1 | 3 | 0.4692308 | 12.76842 | 102984.250 | 98.69 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3833040 | 10.43023 | 84125.495 | 96.59 |
| ^1B1 | 2 | 0.5090069 | 13.85078 | 111714.102 | 95.34 |
| ^1B1 | 3 | 0.5890711 | 16.02944 | 129286.161 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3608177 | 9.81835 | 79190.324 | 99.36 |
| ^3B1 | 2 | 0.5059185 | 13.76674 | 111036.278 | 98.41 |
| ^3B1 | 3 | 0.5377526 | 14.63299 | 118023.061 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3833040 | 10.43023 | 84125.495 | 96.59 |
| ^1B2 | 2 | 0.5090069 | 13.85078 | 111714.102 | 95.34 |
| ^1B2 | 3 | 0.5890711 | 16.02944 | 129286.161 | 97.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3608177 | 9.81835 | 79190.324 | 99.36 |
| ^3B2 | 2 | 0.5059185 | 13.76674 | 111036.278 | 98.41 |
| ^3B2 | 3 | 0.5377526 | 14.63299 | 118023.061 | 99.31 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6886951 | 18.74035 | 151151.108 | 96.88 |
| ^1A2 | 2 | 0.8171459 | 22.23567 | 179342.799 | 95.68 |
| ^1A2 | 3 | 1.0175466 | 27.68885 | 223325.653 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6744053 | 18.35150 | 148014.859 | 99.40 |
| ^3A2 | 2 | 0.8164795 | 22.21754 | 179196.528 | 98.51 |
| ^3A2 | 3 | 1.0129679 | 27.56426 | 222320.763 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.2687226793
2 ^1A1 -108.2088636961
3 ^1A1 -108.1640664045
1 ^3A1 -108.2980721476
2 ^3A1 -108.2408148051
3 ^3A1 -108.1921464085
1 ^1B1 -108.2780732159
2 ^1B1 -108.1523702729
3 ^1B1 -108.0723060826
1 ^3B1 -108.3005595114
2 ^3B1 -108.1554586654
3 ^3B1 -108.1236245427
1 ^1B2 -108.2780732159
2 ^1B2 -108.1523702729
3 ^1B2 -108.0723060826
1 ^3B2 -108.3005595114
2 ^3B2 -108.1554586654
3 ^3B2 -108.1236245427
1 ^1A2 -107.9726820512
2 ^1A2 -107.8442312541
3 ^1A2 -107.6438306248
1 ^3A2 -107.9869718543
2 ^3A2 -107.8448977166
3 ^3A2 -107.6484092401
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.6613771796
Total CCSD energy: -108.6694422714
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3925852 | 10.68279 | 86162.482 | 96.32 |
| ^1A1 | 2 | 0.4508959 | 12.26950 | 98960.200 | 96.22 |
| ^1A1 | 3 | 0.5069659 | 13.79524 | 111266.144 | 95.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3635172 | 9.89181 | 79782.797 | 99.32 |
| ^3A1 | 2 | 0.4203768 | 11.43904 | 92262.052 | 99.11 |
| ^3A1 | 3 | 0.4746812 | 12.91673 | 104180.491 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3818627 | 10.39101 | 83809.170 | 95.61 |
| ^1B1 | 2 | 0.5177258 | 14.08803 | 113627.671 | 95.55 |
| ^1B1 | 3 | 0.5878658 | 15.99664 | 129021.625 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3594653 | 9.78155 | 78893.506 | 99.16 |
| ^3B1 | 2 | 0.5133667 | 13.96942 | 112670.961 | 98.53 |
| ^3B1 | 3 | 0.5368802 | 14.60925 | 117831.585 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3818627 | 10.39101 | 83809.170 | 95.61 |
| ^1B2 | 2 | 0.5177258 | 14.08803 | 113627.671 | 95.55 |
| ^1B2 | 3 | 0.5878658 | 15.99664 | 129021.625 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3594653 | 9.78155 | 78893.506 | 99.16 |
| ^3B2 | 2 | 0.5133667 | 13.96942 | 112670.961 | 98.53 |
| ^3B2 | 3 | 0.5368802 | 14.60925 | 117831.585 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6841191 | 18.61583 | 150146.780 | 95.24 |
| ^1A2 | 2 | 0.8198210 | 22.30847 | 179929.921 | 94.98 |
| ^1A2 | 3 | 1.0126559 | 27.55577 | 222252.270 | 75.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6707669 | 18.25250 | 147216.323 | 99.10 |
| ^3A2 | 2 | 0.8187673 | 22.27979 | 179698.639 | 98.38 |
| ^3A2 | 3 | 1.0160444 | 27.64797 | 222995.967 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.2768571152
2 ^1A1 -108.2185464187
3 ^1A1 -108.1624764122
1 ^3A1 -108.3059250986
2 ^3A1 -108.2490654292
3 ^3A1 -108.1947610230
1 ^1B1 -108.2875795932
2 ^1B1 -108.1517165047
3 ^1B1 -108.0815764886
1 ^3B1 -108.3099770063
2 ^3B1 -108.1560755971
3 ^3B1 -108.1325620622
1 ^1B2 -108.2875795932
2 ^1B2 -108.1517165047
3 ^1B2 -108.0815764886
1 ^3B2 -108.3099770063
2 ^3B2 -108.1560755971
3 ^3B2 -108.1325620622
1 ^1A2 -107.9853232000
2 ^1A2 -107.8496212221
3 ^1A2 -107.6567864099
1 ^3A2 -107.9986753426
2 ^3A2 -107.8506750200
3 ^3A2 -107.6533978783
Total SCF energy: -108.3264696244
Total RSTAR energy: -108.6694422714
Total CC3 energy: -108.6779725938
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3916473 | 10.65726 | 85956.643 | 95.46 |
| ^1A1 | 2 | 0.4496751 | 12.23628 | 98692.287 | 95.56 |
| ^1A1 | 3 | 0.5029424 | 13.68576 | 110383.107 | 94.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3639648 | 9.90399 | 79881.038 | 99.18 |
| ^3A1 | 2 | 0.4206573 | 11.44667 | 92323.616 | 98.90 |
| ^3A1 | 3 | 0.4729945 | 12.87084 | 103810.301 | 98.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3812066 | 10.37316 | 83665.171 | 94.75 |
| ^1B1 | 2 | 0.5142837 | 13.99437 | 112872.232 | 93.89 |
| ^1B1 | 3 | 0.5868069 | 15.96783 | 128789.237 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3598551 | 9.79216 | 78979.070 | 98.98 |
| ^3B1 | 2 | 0.5104447 | 13.88991 | 112029.667 | 97.93 |
| ^3B1 | 3 | 0.5363451 | 14.59469 | 117714.140 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3812066 | 10.37316 | 83665.171 | 94.75 |
| ^1B2 | 2 | 0.5142837 | 13.99437 | 112872.232 | 93.89 |
| ^1B2 | 3 | 0.5868069 | 15.96783 | 128789.237 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3598551 | 9.79216 | 78979.070 | 98.98 |
| ^3B2 | 2 | 0.5104447 | 13.88991 | 112029.667 | 97.93 |
| ^3B2 | 3 | 0.5363451 | 14.59469 | 117714.140 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6827408 | 18.57832 | 149844.279 | 94.05 |
| ^1A2 | 2 | 0.8158365 | 22.20004 | 179055.410 | 92.29 |
| ^1A2 | 3 | 0.9560099 | 26.01435 | 209819.923 | 9.50 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6707887 | 18.25309 | 147221.103 | 98.90 |
| ^3A2 | 2 | 0.8148681 | 22.17369 | 178842.878 | 97.47 |
| ^3A2 | 3 | 0.9816595 | 26.71231 | 215449.356 | 6.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.2863253072
2 ^1A1 -108.2282974445
3 ^1A1 -108.1750301495
1 ^3A1 -108.3140078001
2 ^3A1 -108.2573152449
3 ^3A1 -108.2049780545
1 ^1B1 -108.2967660208
2 ^1B1 -108.1636888600
3 ^1B1 -108.0911656470
1 ^3B1 -108.3181174708
2 ^3B1 -108.1675278663
3 ^3B1 -108.1416275019
1 ^1B2 -108.2967660208
2 ^1B2 -108.1636888600
3 ^1B2 -108.0911656470
1 ^3B2 -108.3181174708
2 ^3B2 -108.1675278663
3 ^3B2 -108.1416275019
1 ^1A2 -107.9952318147
2 ^1A2 -107.8621361116
3 ^1A2 -107.7219626747
1 ^3A2 -108.0071838876
2 ^3A2 -107.8631044747
3 ^3A2 -107.6963130883
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 33754.479 8494.761
Date and time (Linux) : Wed Jan 22 16:49:27 2020
Host name : nazare013.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 22 minutes 42 seconds
Total wall time used in DALTON: 2 hours 21 minutes 37 seconds
Date and time (Linux) : Wed Jan 22 16:49:27 2020
Host name : nazare013.cluster
Reference in New Issue Copy Permalink