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BSE-PES/Data/diatomics/CO/QZ-FC/co_co-28.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 16:03:04 2020
Host name : nazare014.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.800
*******************************************************************
*********** 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 1.20021797 Isotope 1
6 : 0.00000000 0.00000000 -1.59978203 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
----------------------------------------------------------------------
total: 2 14.0000 166 140
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.481696 0.000000
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.481696
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 15.052282 0.000000 1.000000 0.000000
IC 15.052282 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 33574.91 MHz ( 1.119938 cm-1)
@ Nuclear repulsion energy : 17.142857142857 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 0.00305155 0.00775628 0.02587215
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.27 seconds
Total CPU time used in HERMIT: 4.58 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
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
-0.235305
Huckel EWMO eigenvalues for symmetry : 2
-0.663801 -0.359299
Huckel EWMO eigenvalues for symmetry : 3
-0.663801 -0.359299
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 16:03:05 2020
Host name : nazare014.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 140 | 60 32 32 16
@ Number of basis functions 140 | 60 32 32 16
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 1.17 seconds
WALL time used in FORMSUP is 0.59 seconds
@ 1 -112.397564521 2.06D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 2.000048
@ MULPOP C 0.80; O -0.80;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.510365821 1.41D+00 -1.13D-01 5 1 1 0
Virial theorem: -V/T = 2.018864
@ MULPOP C 0.02; O -0.02;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.601730444 2.57D-01 -9.14D-02 5 1 1 0
Virial theorem: -V/T = 2.006370
@ MULPOP C 0.43; O -0.43;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.605433952 8.45D-02 -3.70D-03 5 1 1 0
Virial theorem: -V/T = 2.008475
@ MULPOP C 0.42; O -0.42;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.606430479 3.60D-02 -9.97D-04 5 1 1 0
Virial theorem: -V/T = 2.008519
@ MULPOP C 0.41; O -0.41;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.606823574 2.02D-02 -3.93D-04 5 1 1 0
Virial theorem: -V/T = 2.008445
@ MULPOP C 0.42; O -0.42;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.606926541 2.30D-03 -1.03D-04 5 1 1 0
Virial theorem: -V/T = 2.008454
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 8 -112.606927892 3.73D-04 -1.35D-06 5 1 1 0
Virial theorem: -V/T = 2.008450
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 9 -112.606927919 3.71D-05 -2.78D-08 5 1 1 0
Virial theorem: -V/T = 2.008448
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 10 -112.606927920 4.66D-06 -1.50D-10 5 1 1 0
Virial theorem: -V/T = 2.008448
@ MULPOP C 0.42; O -0.42;
-----------------------------------------------------------------------------
@ 11 -112.606927920 6.86D-07 -1.31D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.606927919589 6.86D-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 -20.65424169 -11.49281704 -1.32148737 -0.79581421 -0.55119433
0.18730054 0.19355279 0.39683720 0.45936649 0.54966857
0.70871900 0.78948072 0.87933354 1.21329617 1.27393222
1.54747963 1.69155678 1.85949118 1.98953459 2.00235866
2.09219609 2.46133984 2.52079715 3.45300286 3.57229842
2 B1 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
6.28269798
3 B2 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
6.28269798
4 A2 0.54966857 1.27393222 1.69155678 2.00235866 3.57229842
3.78254537 4.19283307 4.99904215 5.40801422 6.23003709
7.34462271 9.33059306 9.58687351 11.65820000 12.13650534
21.43967642
E(LUMO) : 0.02373687 au (symmetry 2)
- E(HOMO) : -0.52156168 au (symmetry 2)
------------------------------------------
gap : 0.54529855 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.534 0.930
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.606927919589
@ Nuclear repulsion: 17.142857142857
@ Electronic energy: -129.749785062446
@ Final gradient norm: 0.000000686035
Date and time (Linux) : Wed Jan 22 16:03:06 2020
Host name : nazare014.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0000 1.0022 -0.0051 -0.0035 0.0012 -0.0121 0.0018
2 C :s -0.0000 0.0065 0.3043 0.8518 0.3704 0.3444 0.1262
3 C :s 0.0008 0.0058 0.0064 0.0215 -0.0340 1.3361 -0.4105
4 C :s -0.0028 -0.0146 -0.0438 -0.0031 0.0861 0.1169 0.4121
5 C :s -0.0000 -0.0057 -0.0513 -0.1177 0.1724 -5.6451 3.1041
6 C :pz 0.0002 0.0178 0.1838 -0.0187 -0.7009 -0.0949 0.2513
7 C :pz -0.0000 -0.0098 0.0035 0.0041 0.0032 0.2608 0.1459
8 C :pz -0.0017 -0.0103 -0.0645 -0.0228 0.0812 -1.2780 -0.3543
9 C :pz -0.0001 -0.0043 -0.0358 -0.0201 0.1055 0.5147 2.1489
10 C :dxx -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
11 C :dyy -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
12 C :dzz 0.0003 -0.0016 0.0033 0.0043 -0.0009 -0.0147 0.0162
13 C :dxx 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
14 C :dyy 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
15 C :dzz -0.0015 0.0076 0.0082 -0.0068 -0.0266 0.2402 -0.1710
16 C :dxx 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
17 C :dyy 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
18 C :dzz -0.0003 0.0015 0.0035 0.0059 -0.0112 0.9216 0.0786
22 C :fxxz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
23 C :fyyz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
24 C :fzzz -0.0001 0.0008 0.0051 0.0010 -0.0022 0.1246 0.1170
26 C :g500 -0.0001 -0.0005 0.0002 0.0010 0.0012 -0.0152 -0.0043
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 -0.0034 0.0137
31 O :s 1.0017 -0.0001 -0.0081 -0.0003 0.0019 0.0019 -0.0282
32 O :s 0.0060 0.0003 0.8622 -0.3862 0.1085 0.0326 -0.3793
33 O :s 0.0003 -0.0002 0.0055 -0.0061 0.0017 -0.0379 0.3431
34 O :s -0.0027 -0.0006 -0.0108 -0.0046 0.0020 -0.0447 0.4304
35 O :s -0.0020 -0.0000 -0.0332 -0.0595 0.0376 0.3792 -4.4476
36 O :pz -0.0096 -0.0003 -0.0943 -0.4189 0.6078 0.1140 0.2367
37 O :pz 0.0068 -0.0009 0.0048 0.0067 -0.0016 -0.0398 0.0658
38 O :pz -0.0005 0.0038 -0.0252 -0.0013 -0.0136 0.1337 -0.2321
39 O :pz 0.0020 0.0002 0.0130 0.0208 0.0222 -0.0153 1.2288
40 O :dxx -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
41 O :dyy -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
43 O :dxx 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
44 O :dyy 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
45 O :dzz 0.0013 -0.0000 -0.0005 0.0041 -0.0040 -0.0046 0.0421
46 O :dxx 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
47 O :dyy 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
48 O :dzz 0.0010 -0.0005 0.0121 0.0112 -0.0179 -0.0143 0.1996
52 O :fxxz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
53 O :fyyz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
54 O :fzzz 0.0003 -0.0004 0.0008 -0.0010 0.0043 -0.0204 0.0554
Orbital 8 9 10 11 12 13 14
1 C :s 0.0001 -0.0129 -0.0000 -0.0050 0.0616 -0.0279 0.0559
2 C :s -0.3378 -0.1089 -0.0000 -0.0556 0.8859 -0.1817 0.3148
3 C :s -0.1055 -0.4474 -0.0000 -0.0226 -3.4069 0.8171 -0.6173
4 C :s -0.7394 2.3669 0.0000 1.0919 3.0200 -0.7299 -1.5831
5 C :s 1.7906 0.3804 0.0000 3.4296 7.7352 0.4584 -0.7596
6 C :pz -0.7954 -0.1921 0.0000 0.0017 -0.0480 0.9646 0.6821
7 C :pz 0.7962 -0.6590 -0.0000 -0.8511 0.0506 1.0676 4.8744
8 C :pz -3.6996 3.8776 0.0000 4.3049 0.0070 -4.1194 -21.6141
9 C :pz 1.8689 0.4638 0.0000 1.8545 0.6299 1.9708 -0.6101
10 C :dxx -0.0214 0.0027 0.2012 0.0169 0.0187 -0.0970 0.0766
11 C :dyy -0.0214 0.0027 -0.2012 0.0169 0.0187 -0.0970 0.0766
12 C :dzz 0.0273 0.0326 0.0000 -0.0294 0.1096 0.1737 -0.2653
13 C :dxx 0.0756 -0.0740 -1.0393 -0.0956 -0.5300 0.6324 -0.5883
14 C :dyy 0.0756 -0.0740 1.0393 -0.0956 -0.5300 0.6324 -0.5883
15 C :dzz -0.1500 -0.1476 -0.0000 0.1754 -1.0079 -0.8119 1.3337
16 C :dxx -0.2851 -0.1011 0.6497 0.0714 -2.1403 0.0094 -0.2444
17 C :dyy -0.2851 -0.1011 -0.6497 0.0714 -2.1403 0.0094 -0.2444
18 C :dzz -0.0276 1.0267 0.0000 0.5311 -1.5739 1.6806 -2.9361
19 C :fxxz 0.0193 -0.0120 -0.0000 -0.0192 -0.0019 0.0296 0.0972
20 C :fyyz 0.0193 -0.0120 0.0000 -0.0192 -0.0019 0.0296 0.0972
21 C :fzzz 0.0188 -0.0112 0.0000 -0.0060 -0.0045 0.0167 0.0991
22 C :fxxz 0.3635 -0.3305 0.0035 -0.3537 -0.0069 0.4809 2.1161
23 C :fyyz 0.3635 -0.3305 -0.0035 -0.3537 -0.0069 0.4809 2.1161
24 C :fzzz 0.3767 -0.1687 -0.0000 -0.2897 0.0233 0.5587 2.0435
25 C :g500 -0.0089 -0.0010 0.0968 0.0090 -0.0028 -0.0445 0.0417
26 C :g500 -0.0178 -0.0019 0.0000 0.0180 -0.0057 -0.0890 0.0834
27 C :g500 0.0026 0.0089 0.0967 -0.0111 0.0354 0.0372 -0.0823
28 C :g500 -0.0089 -0.0010 -0.0968 0.0090 -0.0028 -0.0445 0.0417
29 C :g500 0.0026 0.0089 -0.0967 -0.0111 0.0354 0.0372 -0.0823
30 C :g500 0.0124 0.0259 0.0000 -0.0059 0.0435 0.0902 -0.1398
31 O :s -0.0272 0.0414 -0.0000 -0.1276 -0.0167 -0.0252 -0.0073
32 O :s 0.1382 0.0558 0.0000 -0.1654 -0.0140 -0.1243 -0.0829
33 O :s 0.3051 -0.2612 0.0000 1.5834 0.2670 0.3892 -0.2684
34 O :s 0.3536 -0.1482 -0.0000 2.0092 0.2803 0.4612 -0.8871
35 O :s -2.2665 -1.7588 -0.0000 -13.9688 -2.2549 -5.5459 10.4558
36 O :pz -0.4704 -0.4205 0.0000 -0.1537 0.1842 0.4466 -0.3783
37 O :pz -0.1222 0.2187 -0.0000 0.3977 -0.2042 -0.6161 0.7940
38 O :pz 0.5254 -0.9528 -0.0000 -1.5283 0.9027 2.4965 -2.9658
39 O :pz -0.5099 2.7135 0.0000 3.5844 -0.3879 0.3667 -3.2398
40 O :dxx 0.0123 -0.0116 0.0039 0.0517 0.0064 0.0100 -0.0050
41 O :dyy 0.0123 -0.0116 -0.0039 0.0517 0.0064 0.0100 -0.0050
42 O :dzz 0.0091 -0.0206 -0.0000 0.0501 0.0068 0.0069 0.0161
43 O :dxx 0.0265 -0.0332 -0.0078 0.1003 0.0182 0.0217 0.0001
44 O :dyy 0.0265 -0.0332 0.0078 0.1003 0.0182 0.0217 0.0001
45 O :dzz 0.0088 0.0340 -0.0000 0.1470 0.0337 0.0645 -0.1300
46 O :dxx 0.2882 -0.1319 0.0224 1.5567 0.2416 0.3739 -0.3952
47 O :dyy 0.2882 -0.1319 -0.0224 1.5567 0.2416 0.3739 -0.3952
48 O :dzz 0.2640 -0.5836 0.0000 1.2919 0.2202 0.2969 -0.1529
49 O :fxxz -0.0033 0.0132 -0.0009 0.0091 -0.0038 -0.0096 0.0114
50 O :fyyz -0.0033 0.0132 0.0009 0.0091 -0.0038 -0.0096 0.0114
52 O :fxxz -0.0591 0.1358 0.0006 0.1659 -0.0824 -0.2404 0.2871
53 O :fyyz -0.0591 0.1358 -0.0006 0.1659 -0.0824 -0.2404 0.2871
54 O :fzzz -0.0621 0.1894 0.0000 0.2014 -0.0812 -0.2363 0.2337
55 O :g500 0.0039 -0.0032 0.0010 0.0176 0.0031 0.0046 -0.0029
56 O :g500 0.0078 -0.0065 0.0000 0.0352 0.0062 0.0093 -0.0058
57 O :g500 0.0059 -0.0064 0.0015 0.0373 0.0028 0.0053 -0.0055
58 O :g500 0.0039 -0.0032 -0.0010 0.0176 0.0031 0.0046 -0.0029
59 O :g500 0.0059 -0.0064 -0.0015 0.0373 0.0028 0.0053 -0.0055
60 O :g500 0.0036 -0.0084 0.0000 0.0162 0.0007 -0.0005 0.0129
Orbital 15
10 C :dxx 0.0393
11 C :dyy -0.0393
13 C :dxx -0.2146
14 C :dyy 0.2146
16 C :dxx 0.1915
17 C :dyy -0.1915
19 C :fxxz 0.0112
20 C :fyyz -0.0112
22 C :fxxz -0.0988
23 C :fyyz 0.0988
25 C :g500 0.0184
27 C :g500 0.0199
28 C :g500 -0.0184
29 C :g500 -0.0199
40 O :dxx -0.0396
41 O :dyy 0.0396
43 O :dxx 0.1227
44 O :dyy -0.1227
46 O :dxx -0.5087
47 O :dyy 0.5087
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
2 C :px -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
3 C :px 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
4 C :px 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
5 C :dxz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
6 C :dxz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
7 C :dxz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
8 C :fxxx -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
9 C :fxyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
10 C :fxzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
11 C :fxxx -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
12 C :fxyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
13 C :fxzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
17 O :px -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
18 O :px 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
19 O :px 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
20 O :px -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
21 O :dxz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
22 O :dxz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
23 O :dxz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
24 O :fxxx -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
25 O :fxyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
26 O :fxzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
27 O :fxxx -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
28 O :fxyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
29 O :fxzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
Orbital 8 9 10 11
1 C :px 0.0613 0.0000 -0.0496 1.0273
2 C :px -0.1865 -0.0000 -0.0805 -2.5246
3 C :px 0.9464 -0.0000 0.1524 11.6900
4 C :px 0.0428 -0.0000 -0.5129 -1.3350
5 C :dxz -0.8153 0.0000 -0.5912 0.0008
6 C :dxz 4.9278 -0.0000 3.6979 0.0567
7 C :dxz -0.7249 -0.0000 -1.0019 -0.0364
8 C :fxxx -0.0086 -0.0229 -0.0044 -0.0953
9 C :fxyy -0.0086 0.0688 -0.0044 -0.0953
10 C :fxzz -0.0003 0.0000 0.0412 -0.1010
11 C :fxxx -0.1001 0.2147 0.0941 -1.6975
12 C :fxyy -0.1001 -0.6442 0.0941 -1.6975
13 C :fxzz -0.1576 -0.0000 -0.3589 -1.6538
14 C :g500 -0.4210 0.0006 -0.2993 -0.0013
15 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
17 O :px -0.4474 -0.0000 0.4871 0.0941
18 O :px -2.2780 -0.0000 2.9489 0.5355
19 O :px 8.4397 0.0000 -10.8328 -1.9320
20 O :px -0.8871 -0.0000 1.6311 0.2635
21 O :dxz 0.0282 -0.0000 0.0138 -0.0030
22 O :dxz -0.0739 -0.0000 -0.0573 0.0323
23 O :dxz 0.6284 0.0000 -0.1251 -0.0968
24 O :fxxx -0.0364 -0.0010 0.0487 0.0069
25 O :fxyy -0.0364 0.0031 0.0487 0.0069
26 O :fxzz -0.0376 0.0000 0.0357 0.0042
27 O :fxxx -0.9706 0.0087 1.2324 0.2083
28 O :fxyy -0.9706 -0.0260 1.2324 0.2083
29 O :fxzz -0.9574 -0.0000 1.3392 0.2241
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
2 C :py -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
3 C :py 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
4 C :py 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
5 C :dyz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
6 C :dyz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
7 C :dyz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
8 C :fxxy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
9 C :fyyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
10 C :fyzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
11 C :fxxy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
12 C :fyyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
13 C :fyzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
17 O :py -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
18 O :py 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
19 O :py 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
20 O :py -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
21 O :dyz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
22 O :dyz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
23 O :dyz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
24 O :fxxy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
25 O :fyyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
26 O :fyzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
27 O :fxxy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
28 O :fyyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
29 O :fyzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
Orbital 8 9 10 11
1 C :py 0.0613 -0.0000 -0.0496 1.0273
2 C :py -0.1865 -0.0000 -0.0805 -2.5246
3 C :py 0.9464 -0.0000 0.1524 11.6900
4 C :py 0.0428 0.0000 -0.5129 -1.3350
5 C :dyz -0.8153 0.0000 -0.5912 0.0008
6 C :dyz 4.9278 0.0000 3.6979 0.0567
7 C :dyz -0.7249 -0.0000 -1.0019 -0.0364
8 C :fxxy -0.0086 0.0688 -0.0044 -0.0953
9 C :fyyy -0.0086 -0.0229 -0.0044 -0.0953
10 C :fyzz -0.0003 0.0000 0.0412 -0.1010
11 C :fxxy -0.1001 -0.6442 0.0941 -1.6975
12 C :fyyy -0.1001 0.2147 0.0941 -1.6975
13 C :fyzz -0.1576 -0.0000 -0.3589 -1.6538
14 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
15 C :g500 -0.4210 0.0006 -0.2993 -0.0013
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
17 O :py -0.4474 0.0000 0.4871 0.0941
18 O :py -2.2780 -0.0000 2.9489 0.5355
19 O :py 8.4397 0.0000 -10.8328 -1.9320
20 O :py -0.8871 -0.0000 1.6311 0.2635
21 O :dyz 0.0282 -0.0000 0.0138 -0.0030
22 O :dyz -0.0739 -0.0000 -0.0573 0.0323
23 O :dyz 0.6284 0.0000 -0.1251 -0.0968
24 O :fxxy -0.0364 0.0031 0.0487 0.0069
25 O :fyyy -0.0364 -0.0010 0.0487 0.0069
26 O :fyzz -0.0376 0.0000 0.0357 0.0042
27 O :fxxy -0.9706 -0.0260 1.2324 0.2083
28 O :fyyy -0.9706 0.0087 1.2324 0.2083
29 O :fyzz -0.9574 -0.0000 1.3392 0.2241
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.4024 -0.0787 1.1524 0.1237 -0.9258 -2.5161 -0.2631
2 C :dxy 2.0787 0.4292 -6.9572 -0.7345 4.0520 11.4934 1.1946
3 C :dxy -1.2993 -0.3830 1.2202 0.2693 -0.4161 -0.9952 -0.2686
4 C :fxyz 0.0001 -0.0224 0.0033 -0.1055 0.0352 -0.0239 -0.0133
5 C :fxyz -0.0070 0.1975 -0.0614 1.0722 -0.3330 0.1748 -0.1713
6 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
7 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
8 C :g500 -0.1933 -0.0397 0.5960 0.0600 -0.3257 -1.2774 -0.1103
9 O :dxy -0.0078 0.0792 0.0077 -0.0174 -0.0173 -0.0045 -0.0180
10 O :dxy 0.0155 -0.2454 -0.0399 0.0362 0.2746 0.0173 -0.9605
11 O :dxy -0.0448 1.0175 0.0232 -0.5535 -0.0286 -0.0495 0.8242
12 O :fxyz 0.0018 -0.0012 -0.0036 0.0031 0.0750 -0.0355 0.0192
13 O :fxyz -0.0013 -0.0003 0.0322 -0.0571 -0.8952 0.4582 -0.2326
14 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
15 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
16 O :g500 -0.0030 0.0145 0.0031 -0.0030 -0.0019 -0.0070 -0.0419
Orbital 8 9 10
1 C :dxy -0.0000 -0.1590 -0.0156
2 C :dxy 0.0000 0.7407 0.0175
3 C :dxy -0.0000 0.0238 0.0621
4 C :fxyz -0.0000 0.1788 -1.1836
5 C :fxyz 0.0000 0.1329 0.6557
6 C :g500 -0.2887 -0.1813 -0.0228
7 C :g500 0.2887 -0.1813 -0.0228
8 C :g500 -0.0000 0.5747 0.1370
9 O :dxy -0.0000 -0.0208 0.0352
10 O :dxy -0.0000 0.0582 -0.0985
11 O :dxy 0.0000 -0.2164 -0.2012
12 O :fxyz 0.0000 -0.0231 -0.0036
13 O :fxyz 0.0000 0.4950 0.1634
14 O :g500 -0.0015 -0.0143 0.0185
15 O :g500 0.0015 -0.0143 0.0185
16 O :g500 0.0000 0.0543 0.0129
Total CPU time used in SIRIUS : 2.63 seconds
Total wall time used in SIRIUS : 0.95 seconds
Date and time (Linux) : Wed Jan 22 16:03:06 2020
Host name : nazare014.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6542
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4928
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 : -113.0513804548057379
Iter. 1: Coupled cluster CC2 energy : -113.0464932046782565
Iter. 2: Coupled cluster CC2 energy : -113.0725023944375920
Iter. 3: Coupled cluster CC2 energy : -113.0964875444577444
Iter. 4: Coupled cluster CC2 energy : -113.0963926051179556
Iter. 5: Coupled cluster CC2 energy : -113.0955650120742746
Iter. 6: Coupled cluster CC2 energy : -113.0960375962875730
Iter. 7: Coupled cluster CC2 energy : -113.0959971487316551
Iter. 8: Coupled cluster CC2 energy : -113.0959693759064777
Iter. 9: Coupled cluster CC2 energy : -113.0959715492706437
Iter. 10: Coupled cluster CC2 energy : -113.0959687479655287
Iter. 11: Coupled cluster CC2 energy : -113.0959694498544792
Iter. 12: Coupled cluster CC2 energy : -113.0959687365796071
Iter. 13: Coupled cluster CC2 energy : -113.0959684438060293
Iter. 14: Coupled cluster CC2 energy : -113.0959683607824076
Iter. 15: Coupled cluster CC2 energy : -113.0959682925672070
Iter. 16: Coupled cluster CC2 energy : -113.0959682856273929
CC2 energy converged to within 0.10D-07 is -113.095968285627
Final 2-norm of the CC vector function: 7.50178227D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6069279196
Total MP2 energy: -113.0513804548
Total CC2 energy: -113.0959682856
+--------------------------------------------+
! 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.166
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201045203 5.9893486688
2 0.2676231054 7.2823951436
3 0.4615777027 12.5601682099
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.875863765307884
@@ 1 2 -112.828345180261834
@@ 1 3 -112.634390582966176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6343 %
Double Excitation Contribution : 7.3657 %
||T1||/||T2|| : 3.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.662701 |
| 3 3 | 1 1 | 197 | | -0.662701 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121640 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.062715 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.121640 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.192493
Printed all double excitations greater than 0.054280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5937 %
Double Excitation Contribution : 12.4063 %
||T1||/||T2|| : 2.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 113 | | -0.207474 |
| 2 2 | 1 1 | 166 | | 0.607224 |
| 3 3 | 1 1 | 197 | | 0.607224 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.125190 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.208679 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.125190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9249
Printed all single excitations greater than 0.187183
Printed all double excitations greater than 0.070445
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7821 %
Double Excitation Contribution : 7.2179 %
||T1||/||T2|| : 3.5853
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 | | 0.487744 |
| 1 1 | 2 3 | 112 | | 0.773527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 3 2 | 113 57 | 6385 | 0.056081 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.058530 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.091692 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.058530 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.091692 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.053824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.192647
Printed all double excitations greater than 0.053732
--------------------------
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.166
Start vector guessed from diagonal
... selected element no.197
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1625764009 4.4239289086
2 0.1881546855 5.1199494385
3 0.3900935692 10.6149859883
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.933391884717253
@@ 1 2 -112.907813600108909
@@ 1 3 -112.705874716465559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0509 %
Double Excitation Contribution (+/-): 1.2339 % / 0.7151 %
||T1||/||T2|| : 7.0927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.678088 |
| 3 3 | 1 1 | 197 | | 0.678088 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.084234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198041
Printed all double excitations greater than 0.027922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6931 %
Double Excitation Contribution (+/-): 0.4191 % / 1.8878 %
||T1||/||T2|| : 6.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.679369 |
| 3 3 | 1 1 | 197 | | 0.679369 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.097932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.030377
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2537 %
Double Excitation Contribution (+/-): 0.5769 % / 1.1694 %
||T1||/||T2|| : 7.5010
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 | | 0.817674 |
| 1 1 | 3 3 | 113 | | -0.500562 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.034592 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.043516 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.034592 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.043516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026429
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2221650021 6.0454172304
2 0.4281489898 11.6505266617
3 0.4484966835 12.2042155726
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.873803283516850
@@ 2 2 -112.667819295784241
@@ 2 3 -112.647471602089709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2152 %
Double Excitation Contribution : 6.7848 %
||T1||/||T2|| : 3.7066
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 | | 0.938481 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103607 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.067729 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.123080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193096
Printed all double excitations greater than 0.052095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8905 %
Double Excitation Contribution : 10.1095 %
||T1||/||T2|| : 2.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.643418 |
| 1 2 | 3 1 | 96 | | -0.279595 |
| 2 1 | 1 2 | 32 | | -0.594721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.112105 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.110756 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.085950 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.143876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.189621
Printed all double excitations greater than 0.063591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5754 %
Double Excitation Contribution : 9.4246 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 94 | | -0.367722 |
| 1 2 | 2 1 | 95 | | 0.693090 |
| 1 2 | 3 1 | 96 | | -0.203130 |
| 2 1 | 1 2 | 32 | | 0.460674 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092136 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.101057 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.088407 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.107291 |
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.081577 |
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.067499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061399
*******************************************************************************
--------------------------
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. 94
Start vector guessed from diagonal
... selected element no. 95
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735040391 4.7212850697
2 0.3498398110 9.5196255078
3 0.4123609143 11.2209112734
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.922464246534233
@@ 2 2 -112.746128474673128
@@ 2 3 -112.683607371284637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5026 %
Double Excitation Contribution (+/-): 0.4378 % / 1.0596 %
||T1||/||T2|| : 8.1106
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 | | 0.949111 |
| 2 1 | 2 3 | 64 | | 0.213038 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036431 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047392 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8845 %
Double Excitation Contribution (+/-): 0.8170 % / 2.2984 %
||T1||/||T2|| : 5.5766
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 | | -0.919775 |
| 2 1 | 2 2 | 33 | | -0.227043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.037542 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.059178 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.076777 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.061470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9554 %
Double Excitation Contribution (+/-): 0.5369 % / 1.5078 %
||T1||/||T2|| : 6.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.856831 |
| 1 2 | 3 1 | 96 | | -0.438254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.061038 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.047432 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.053566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028598
*******************************************************************************
--------------------------
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.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2221650021 6.0454172304
2 0.4281489898 11.6505266617
3 0.4484966835 12.2042155726
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.873803283516835
@@ 3 2 -112.667819295784227
@@ 3 3 -112.647471602089723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2152 %
Double Excitation Contribution : 6.7848 %
||T1||/||T2|| : 3.7066
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 | | 0.938481 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.123080 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.067729 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.103607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.193096
Printed all double excitations greater than 0.052095
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8905 %
Double Excitation Contribution : 10.1095 %
||T1||/||T2|| : 2.9819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.643418 |
| 1 3 | 3 1 | 112 | | -0.279595 |
| 3 1 | 1 2 | 32 | | -0.594721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.143876 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.085950 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.110756 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.112105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.189621
Printed all double excitations greater than 0.063591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5754 %
Double Excitation Contribution : 9.4246 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 110 | | -0.367722 |
| 1 3 | 2 1 | 111 | | 0.693090 |
| 1 3 | 3 1 | 112 | | -0.203130 |
| 3 1 | 1 2 | 32 | | 0.460674 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.107291 |
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.081577 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.088407 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.101057 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.092136 |
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.067499 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061399
*******************************************************************************
--------------------------
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.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1735040391 4.7212850697
2 0.3498398110 9.5196255078
3 0.4123609143 11.2209112734
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.922464246534219
@@ 3 2 -112.746128474673114
@@ 3 3 -112.683607371284637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5026 %
Double Excitation Contribution (+/-): 0.4378 % / 1.0596 %
||T1||/||T2|| : 8.1106
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 | | 0.949111 |
| 3 1 | 2 3 | 64 | | 0.213038 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035951 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.047392 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8845 %
Double Excitation Contribution (+/-): 0.8170 % / 2.2984 %
||T1||/||T2|| : 5.5766
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 | | -0.919775 |
| 3 1 | 2 2 | 33 | | -0.227043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.037542 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.061470 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.076777 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.059178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9554 %
Double Excitation Contribution (+/-): 0.5369 % / 1.5078 %
||T1||/||T2|| : 6.9216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.856831 |
| 1 3 | 3 1 | 112 | | -0.438254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.053566 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.061038 |
| 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.047432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028598
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2094429513 5.6992326179
2 0.2201062034 5.9893944669
3 0.5288193815 14.3899073678
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.886525334328496
@@ 4 2 -112.875862082257953
@@ 4 3 -112.567148904122149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3368 %
Double Excitation Contribution : 8.6632 %
||T1||/||T2|| : 3.2470
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 | | 0.657904 |
| 3 2 | 1 1 | 49 | | -0.657897 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.108289 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108287 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.108289 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058867
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8051 %
Double Excitation Contribution : 10.1949 %
||T1||/||T2|| : 2.9680
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 | | 0.652474 |
| 3 2 | 1 1 | 49 | | 0.652531 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123884 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115633 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115642 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.189531
Printed all double excitations greater than 0.063859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8994 %
Double Excitation Contribution : 11.1006 %
||T1||/||T2|| : 2.8299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.641612 |
| 3 2 | 2 1 | 50 | | 0.641626 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.134778 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.126282 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.126280 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.134776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9442
Printed all single excitations greater than 0.188573
Printed all double excitations greater than 0.066635
*******************************************************************************
--------------------------
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. 49
Start vector guessed from diagonal
... selected element no. 80
Start vector guessed from diagonal
... selected element no. 81
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1881498427 5.1198176590
2 0.2079202575 5.6577980125
3 0.5298679596 14.4184406282
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.907818442920160
@@ 4 2 -112.888048028103739
@@ 4 3 -112.566100326063207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6930 %
Double Excitation Contribution (+/-): 0.4192 % / 1.8879 %
||T1||/||T2|| : 6.5073
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 | | 0.679404 |
| 3 2 | 1 1 | 49 | | 0.679338 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051101 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046829 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046823 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197679
Printed all double excitations greater than 0.030378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1729 %
Double Excitation Contribution (+/-): 0.4601 % / 2.3670 %
||T1||/||T2|| : 5.8627
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 | | -0.678740 |
| 3 2 | 1 1 | 49 | | 0.678746 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059991 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.051422 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051422 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.059991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1908 %
Double Excitation Contribution (+/-): 1.0353 % / 2.7739 %
||T1||/||T2|| : 5.0252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.669584 |
| 3 2 | 2 1 | 50 | | 0.670121 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.068407 |
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.050382 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.063984 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.050341 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.063932 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.068354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.196154
Printed all double excitations greater than 0.039034
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 : -113.0959682856273929
Iter. 1: Coupled cluster CCSD energy : -112.9834478749966706
Iter. 2: Coupled cluster CCSD energy : -113.0201224479413895
Iter. 3: Coupled cluster CCSD energy : -113.0317362376731580
Iter. 4: Coupled cluster CCSD energy : -113.0313601829642209
Iter. 5: Coupled cluster CCSD energy : -113.0307992720347130
Iter. 6: Coupled cluster CCSD energy : -113.0304120414394617
Iter. 7: Coupled cluster CCSD energy : -113.0301865079930934
Iter. 8: Coupled cluster CCSD energy : -113.0301828704437668
Iter. 9: Coupled cluster CCSD energy : -113.0301723060400434
Iter. 10: Coupled cluster CCSD energy : -113.0301763129010908
Iter. 11: Coupled cluster CCSD energy : -113.0301730130882873
Iter. 12: Coupled cluster CCSD energy : -113.0301730919555752
Iter. 13: Coupled cluster CCSD energy : -113.0301728306350384
Iter. 14: Coupled cluster CCSD energy : -113.0301727871269009
Iter. 15: Coupled cluster CCSD energy : -113.0301727434489010
Iter. 16: Coupled cluster CCSD energy : -113.0301727688963354
Iter. 17: Coupled cluster CCSD energy : -113.0301727682036557
CCSD energy converged to within 0.10D-07 is -113.030172768204
Final 2-norm of the CC vector function: 4.17411844D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.0959682856
Total CCSD energy: -113.0301727682
+--------------------------------------------+
! 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 0.1764972251 4.8027338041
2 0.2951476133 8.0313751046
3 0.4785208774 13.0212154487
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.853675543106306
@@ 1 2 -112.735025154885832
@@ 1 3 -112.551651890756389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9213 %
Double Excitation Contribution : 8.0787 %
||T1||/||T2|| : 3.3732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.660796 |
| 3 3 | 1 1 | 197 | | -0.660796 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.131376 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.058212 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.131376 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.058212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191751
Printed all double excitations greater than 0.056846
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4798 %
Double Excitation Contribution : 8.5202 %
||T1||/||T2|| : 3.2767
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 | | 0.263383 |
| 1 1 | 3 3 | 113 | | -0.295522 |
| 2 2 | 1 1 | 166 | | 0.588720 |
| 3 3 | 1 1 | 197 | | 0.588720 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114725 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.118618 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114725 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.070442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.191290
Printed all double excitations greater than 0.058379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3508 %
Double Excitation Contribution : 8.6492 %
||T1||/||T2|| : 3.2499
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 | | 0.672090 |
| 1 1 | 2 3 | 112 | | 0.564833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | 0.013719 |
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.037096 |
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.043680 |
| 1 1 1 1 | 4 1 3 2 | 114 56 | 6497 | 0.019102 |
| 1 1 1 1 | 8 1 3 2 | 118 56 | 6959 | -0.020493 |
| 1 1 1 1 | 2 2 3 2 | 112 57 | 6273 | -0.017060 |
| 1 1 1 1 | 3 2 3 2 | 113 57 | 6385 | 0.039147 |
| 1 1 1 1 | 4 2 3 2 | 114 57 | 6498 | 0.018584 |
| 1 1 1 1 | 8 2 3 2 | 118 57 | 6960 | -0.019638 |
| 1 1 1 1 | 1 3 3 2 | 111 58 | 6163 | 0.013851 |
| 1 1 1 1 | 2 3 3 2 | 112 58 | 6274 | 0.017792 |
| 1 1 1 1 | 3 3 3 2 | 113 58 | 6386 | -0.018225 |
| 1 1 1 1 | 1 4 3 2 | 111 59 | 6164 | 0.012801 |
| 1 1 1 1 | 2 4 3 2 | 112 59 | 6275 | 0.012792 |
| 1 1 1 1 | 1 7 3 2 | 111 62 | 6167 | 0.016651 |
| 1 1 1 1 | 1 8 3 2 | 111 63 | 6168 | -0.018246 |
| 1 1 1 1 | 2 8 3 2 | 112 63 | 6279 | -0.016298 |
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.043931 |
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.034513 |
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.013761 |
| 1 1 1 1 | 4 1 3 3 | 114 111 | 6552 | -0.012695 |
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.025027 |
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.018028 |
| 1 1 1 1 | 9 1 3 3 | 119 111 | 7132 | -0.012613 |
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.030632 |
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.019464 |
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.023906 |
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.011783 |
| 1 1 1 1 | 8 4 3 3 | 118 114 | 7017 | 0.015180 |
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.054941 |
| 2 1 2 1 | 2 1 1 2 | 167 56 | 13917 | 0.021777 |
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.054693 |
| 2 1 2 1 | 2 2 1 2 | 167 57 | 13918 | 0.016567 |
| 2 1 2 1 | 3 2 1 2 | 168 57 | 14085 | 0.012295 |
| 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.023877 |
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.020530 |
| 2 1 2 1 | 3 1 1 3 | 168 111 | 14139 | -0.013057 |
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.014581 |
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.014955 |
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.014783 |
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.054941 |
| 3 1 3 1 | 2 1 1 2 | 198 56 | 19559 | 0.021777 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.054693 |
| 3 1 3 1 | 2 2 1 2 | 198 57 | 19560 | 0.016567 |
| 3 1 3 1 | 3 2 1 2 | 199 57 | 19758 | 0.012295 |
| 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | -0.023877 |
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.020530 |
| 3 1 3 1 | 3 1 1 3 | 199 111 | 19812 | -0.013057 |
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.014581 |
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.014955 |
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.014783 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.039926 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.028809 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.032567 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | 19669 | 0.015158 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | 19473 | 0.015158 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.039926 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.028809 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | 27863 | -0.048783 |
| 2 2 1 1 | 2 1 3 2 | 64 32 | 27926 | -0.036166 |
| 2 2 1 1 | 5 1 3 2 | 67 32 | 28121 | -0.015592 |
| 2 2 1 1 | 1 2 3 2 | 63 33 | 27864 | -0.025829 |
| 2 2 1 1 | 2 2 3 2 | 64 33 | 27927 | -0.013339 |
| 2 2 1 1 | 1 5 3 2 | 63 36 | 27867 | -0.012006 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.053529 |
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.047944 |
| 2 2 1 1 | 3 1 3 3 | 65 63 | 28021 | -0.014025 |
| 2 2 1 1 | 5 1 3 3 | 67 63 | 28152 | -0.017488 |
| 1 2 2 1 | 1 1 1 2 | 94 32 | 30281 | 0.036151 |
| 1 2 2 1 | 2 1 1 2 | 95 32 | 30375 | 0.033318 |
| 1 2 2 1 | 3 1 1 2 | 96 32 | 30470 | -0.017948 |
| 1 2 2 1 | 1 2 1 2 | 94 33 | 30282 | 0.013363 |
| 1 2 2 1 | 1 1 1 3 | 94 63 | 30312 | 0.017883 |
| 1 2 2 1 | 2 1 1 3 | 95 63 | 30406 | 0.019272 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | 41393 | -0.048783 |
| 3 3 1 1 | 2 1 3 2 | 64 32 | 41456 | -0.036166 |
| 3 3 1 1 | 5 1 3 2 | 67 32 | 41651 | -0.015592 |
| 3 3 1 1 | 1 2 3 2 | 63 33 | 41394 | -0.025829 |
| 3 3 1 1 | 2 2 3 2 | 64 33 | 41457 | -0.013339 |
| 3 3 1 1 | 1 5 3 2 | 63 36 | 41397 | -0.012006 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.053529 |
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.047944 |
| 3 3 1 1 | 3 1 3 3 | 65 63 | 41551 | -0.014025 |
| 3 3 1 1 | 5 1 3 3 | 67 63 | 41682 | -0.017488 |
| 1 3 3 1 | 1 1 1 2 | 110 32 | 45435 | 0.036151 |
| 1 3 3 1 | 2 1 1 2 | 111 32 | 45545 | 0.033318 |
| 1 3 3 1 | 3 1 1 2 | 112 32 | 45656 | -0.017948 |
| 1 3 3 1 | 1 2 1 2 | 110 33 | 45436 | 0.013363 |
| 1 3 3 1 | 1 1 1 3 | 110 63 | 45466 | 0.017883 |
| 1 3 3 1 | 2 1 1 3 | 111 63 | 45576 | 0.019272 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.037139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9165
Printed all single excitations greater than 0.191155
Printed all double excitations greater than 0.011764
--------------------------
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 0.1249201812 3.3992510455
2 0.1517639890 4.1297082135
3 0.3783440853 10.2952662677
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.905252587031327
@@ 1 2 -112.878408779220294
@@ 1 3 -112.651828682938941
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4487 %
Double Excitation Contribution (+/-): 0.7832 % / 0.7681 %
||T1||/||T2|| : 7.9663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.679508 |
| 3 3 | 1 1 | 197 | | 0.679508 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.062452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198443
Printed all double excitations greater than 0.024910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0345 %
Double Excitation Contribution (+/-): 0.2506 % / 1.7149 %
||T1||/||T2|| : 7.0624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.681165 |
| 3 3 | 1 1 | 197 | | 0.681165 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.087825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3948 %
Double Excitation Contribution (+/-): 0.2934 % / 1.3118 %
||T1||/||T2|| : 7.8294
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 | | 0.768629 |
| 1 1 | 3 3 | 113 | | -0.561646 |
| 1 1 | 4 3 | 114 | | -0.215042 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.034321 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.034321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.025339
*******************************************************************************
--------------------------
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 0.2047606243 5.5718200198
2 0.3975386323 10.8175764631
3 0.4240188784 11.5381406132
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.825412143870622
@@ 2 2 -112.632634135854943
@@ 2 3 -112.606153889776110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9733 %
Double Excitation Contribution : 6.0267 %
||T1||/||T2|| : 3.9488
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 | | 0.939765 |
| 2 1 | 2 3 | 64 | | 0.200251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067447 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.068051 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.068846 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193880
Printed all double excitations greater than 0.049099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4281 %
Double Excitation Contribution : 17.5719 %
||T1||/||T2|| : 2.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.645844 |
| 1 2 | 3 1 | 96 | | -0.367564 |
| 2 1 | 1 2 | 32 | | -0.474981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098201 |
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.109339 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.238911 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.121813 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.124323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.181580
Printed all double excitations greater than 0.083838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5479 %
Double Excitation Contribution : 23.4521 %
||T1||/||T2|| : 1.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.572663 |
| 1 2 | 3 1 | 96 | | -0.293767 |
| 2 1 | 1 2 | 32 | | 0.555853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.140577 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.283260 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103004 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | 50216 | 0.103287 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.194302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.174983
Printed all double excitations greater than 0.096855
*******************************************************************************
--------------------------
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 0.1519859576 4.1357482858
2 0.3353208782 9.1245452490
3 0.3748135184 10.1991946556
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.878186810637985
@@ 2 2 -112.694851890051368
@@ 2 3 -112.655359249829232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.2343 % / 1.1224 %
||T1||/||T2|| : 8.5267
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 | | 0.949823 |
| 2 1 | 2 3 | 64 | | 0.224140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024593 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039176 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.034478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1383 %
Double Excitation Contribution (+/-): 0.3910 % / 3.4707 %
||T1||/||T2|| : 4.9895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | -0.201400 |
| 2 1 | 1 2 | 32 | | -0.891005 |
| 2 1 | 2 2 | 33 | | -0.222458 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.045211 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.044589 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.093242 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.056098 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.081911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4838 %
Double Excitation Contribution (+/-): 0.2823 % / 2.2339 %
||T1||/||T2|| : 6.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.784542 |
| 1 2 | 3 1 | 96 | | -0.508582 |
| 2 1 | 1 2 | 32 | | -0.203298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.059272 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.038610 |
| 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | -0.037299 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.040700 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031725
*******************************************************************************
--------------------------
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 0.2047606243 5.5718200198
2 0.3975386323 10.8175764631
3 0.4240188784 11.5381406132
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.825412143870608
@@ 3 2 -112.632634135854943
@@ 3 3 -112.606153889776110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9733 %
Double Excitation Contribution : 6.0267 %
||T1||/||T2|| : 3.9488
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 | | 0.939765 |
| 3 1 | 2 3 | 64 | | 0.200251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095564 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.068846 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.068051 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.067447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.193880
Printed all double excitations greater than 0.049099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4281 %
Double Excitation Contribution : 17.5719 %
||T1||/||T2|| : 2.1659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.645844 |
| 1 3 | 3 1 | 112 | | -0.367564 |
| 3 1 | 1 2 | 32 | | -0.474981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.121813 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.238911 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.109339 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.098201 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.124323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.181580
Printed all double excitations greater than 0.083838
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.5479 %
Double Excitation Contribution : 23.4521 %
||T1||/||T2|| : 1.8067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.572663 |
| 1 3 | 3 1 | 112 | | -0.293767 |
| 3 1 | 1 2 | 32 | | 0.555853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103004 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.283260 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.140577 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.194302 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.103287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.174983
Printed all double excitations greater than 0.096855
*******************************************************************************
--------------------------
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 0.1519859576 4.1357482858
2 0.3353208782 9.1245452490
3 0.3748135184 10.1991946556
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.878186810637970
@@ 3 2 -112.694851890051353
@@ 3 3 -112.655359249829246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6432 %
Double Excitation Contribution (+/-): 0.2343 % / 1.1224 %
||T1||/||T2|| : 8.5267
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 | | 0.949823 |
| 3 1 | 2 3 | 64 | | 0.224140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.034478 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039176 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198639
Printed all double excitations greater than 0.023296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1383 %
Double Excitation Contribution (+/-): 0.3910 % / 3.4707 %
||T1||/||T2|| : 4.9895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | -0.201400 |
| 3 1 | 1 2 | 32 | | -0.891005 |
| 3 1 | 2 2 | 33 | | -0.222458 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.045211 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.093242 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.044589 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.081911 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.056098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4838 %
Double Excitation Contribution (+/-): 0.2823 % / 2.2339 %
||T1||/||T2|| : 6.2244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.784542 |
| 1 3 | 3 1 | 112 | | -0.508582 |
| 3 1 | 1 2 | 32 | | -0.203298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040700 |
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.038610 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.059272 |
| 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | -0.037299 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.037753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031725
*******************************************************************************
--------------------------
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 0.1733165857 4.7161842027
2 0.1764978677 4.8027512892
3 0.5317007586 14.4683136277
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.856856182530237
@@ 4 2 -112.853674900542430
@@ 4 3 -112.498472009576929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5521 %
Double Excitation Contribution : 8.4479 %
||T1||/||T2|| : 3.2920
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 | | 0.659408 |
| 3 2 | 1 1 | 49 | | -0.659408 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.108361 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108361 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.108361 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.191366
Printed all double excitations greater than 0.058130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7121 %
Double Excitation Contribution : 11.2879 %
||T1||/||T2|| : 2.8034
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 | | 0.649158 |
| 3 2 | 1 1 | 49 | | 0.649158 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.135427 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122694 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.122694 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.188374
Printed all double excitations greater than 0.067195
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2532 %
Double Excitation Contribution : 8.7468 %
||T1||/||T2|| : 3.2300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 81 | | 0.653379 |
| 3 2 | 2 1 | 50 | | 0.653389 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.109838 |
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.080359 |
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.080358 |
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.109836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.191053
Printed all double excitations greater than 0.059150
*******************************************************************************
--------------------------
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 0.1517634550 4.1296936820
2 0.1672980637 4.5524118886
3 0.5010926317 13.6354241265
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.878409313242813
@@ 4 2 -112.862874704515576
@@ 4 3 -112.529080136483856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0344 %
Double Excitation Contribution (+/-): 0.2506 % / 1.7150 %
||T1||/||T2|| : 7.0623
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 | | 0.681166 |
| 3 2 | 1 1 | 49 | | 0.681166 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049369 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038453 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038453 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2971 %
Double Excitation Contribution (+/-): 0.2425 % / 2.4603 %
||T1||/||T2|| : 5.9998
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 | | -0.679938 |
| 3 2 | 1 1 | 49 | | 0.679938 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063637 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.045793 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045793 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.063637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.197279
Printed all double excitations greater than 0.032881
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5228 %
Double Excitation Contribution (+/-): 7.4978 % / 91.9794 %
||T1||/||T2|| : 0.0725
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 | | -0.049619 |
| 3 2 | 1 1 | 49 | | 0.049619 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.245737 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.856127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8935
Printed all single excitations greater than 0.014461
Printed all double excitations greater than 0.199477
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 : -113.0301727682036557
Iter. 1: Coupled cluster CC3 energy : -113.0816741295446519
Iter. 2: Coupled cluster CC3 energy : -113.0746107709382784
Iter. 3: Coupled cluster CC3 energy : -113.0774720870002170
Iter. 4: Coupled cluster CC3 energy : -113.0790677535455586
Iter. 5: Coupled cluster CC3 energy : -113.0789701235362372
Iter. 6: Coupled cluster CC3 energy : -113.0790540179054489
Iter. 7: Coupled cluster CC3 energy : -113.0790751461349544
Iter. 8: Coupled cluster CC3 energy : -113.0790752500464436
Iter. 9: Coupled cluster CC3 energy : -113.0790758980716362
Iter. 10: Coupled cluster CC3 energy : -113.0790757585014603
Iter. 11: Coupled cluster CC3 energy : -113.0790761197864214
Iter. 12: Coupled cluster CC3 energy : -113.0790762818913038
Iter. 13: Coupled cluster CC3 energy : -113.0790763196490474
Iter. 14: Coupled cluster CC3 energy : -113.0790763366952092
Iter. 15: Coupled cluster CC3 energy : -113.0790763406265143
CC3 energy converged to within 0.10D-07 is -113.079076340627
Final 2-norm of the CC vector function: 3.90759996D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.0301727682
Total CC3 energy: -113.0790763406
+--------------------------------------------+
! 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
3 4.56756399D-01 1.80100611D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724603
3 0.45675640
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00180101
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55562837D-01 1.99298917D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724604
3 0.45556284
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00199299
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55348806D-01 1.96455036D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724611
3 0.45534881
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00196455
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55221960D-01 1.97077154D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724609
3 0.45522196
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00197077
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55524737D-01 1.71871877D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724609
3 0.45552474
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00171872
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.55904413D-01 1.51788308D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724628
3 0.45590441
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00151788
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56439936D-01 8.40002293D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724628
3 0.45643994
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 8.400023D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56575565D-01 2.97032671D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724619
3 0.45657556
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.970327D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56576365D-01 2.94987188D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724616
3 0.45657636
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.949872D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56586707D-01 3.15576830D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724612
3 0.45658671
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 3.155768D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56591800D-01 2.96775382D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724613
3 0.45659180
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.967754D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56594013D-01 2.93685426D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724615
3 0.45659401
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.936854D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56600058D-01 2.75272662D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724617
3 0.45660006
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.752727D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56602686D-01 2.73889744D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724622
3 0.45660269
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.738897D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56607992D-01 2.73471668D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724637
3 0.45660799
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.734717D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
3 4.56612568D-01 2.71669998D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18764990
2 0.29724654
3 0.45661257
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.716700D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.478521
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1876499017 5.1062135729
2 0.2972465401 8.0884898077
3 0.4566125677 12.4250600137
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.891426438897255
@@ 1 2 -112.781829800527262
@@ 1 3 -112.622463772967151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9965 %
Double Excitation Contribution : 13.0035 %
||T1||/||T2|| : 2.5865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.642844 |
| 3 3 | 1 1 | 197 | | -0.642844 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.181517 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.093068 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.181517 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.093068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.186544
Printed all double excitations greater than 0.072121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.6790 %
Double Excitation Contribution : 25.3210 %
||T1||/||T2|| : 1.7173
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 | | 0.283370 |
| 1 1 | 3 3 | 113 | | -0.294298 |
| 2 2 | 1 1 | 166 | | 0.504771 |
| 3 3 | 1 1 | 197 | | 0.504771 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.204610 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.104982 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.281329 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.204610 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.104982 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.104533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.172834
Printed all double excitations greater than 0.100640
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.4178 %
Double Excitation Contribution : 30.5822 %
||T1||/||T2|| : 1.5066
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 | | 0.671462 |
| 1 1 | 2 3 | 112 | | 0.352458 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.127906 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.172596 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.127906 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.217504 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.217504 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8557
Printed all single excitations greater than 0.166635
Printed all double excitations greater than 0.110602
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= 0.456613
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187872 5.112258
2 0.296714 8.074006
3 0.455905 12.405814
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= 0.455905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187875 5.112341
2 0.296702 8.073663
3 0.455920 12.406212
Converged root to diff. -0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.623156409873928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1484 %
Double Excitation Contribution : 12.8516 %
||T1||/||T2|| : 2.6041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.643431 |
| 3 3 | 1 1 | 197 | | -0.643431 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179998 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.092224 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.179998 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.092224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.186707
Printed all double excitations greater than 0.071698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.7931 %
Double Excitation Contribution : 24.2069 %
||T1||/||T2|| : 1.7695
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 | | 0.281676 |
| 1 1 | 3 3 | 113 | | -0.293878 |
| 2 2 | 1 1 | 166 | | 0.511134 |
| 3 3 | 1 1 | 197 | | 0.511134 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.200546 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.102306 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.270640 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.200546 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.102306 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.106142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.174119
Printed all double excitations greater than 0.098401
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.8306 %
Double Excitation Contribution : 29.1694 %
||T1||/||T2|| : 1.5583
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 | | 0.609206 |
| 1 1 | 2 3 | 112 | | 0.477175 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.141628 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.127810 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.141628 |
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.187796 |
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.187796 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.183395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8715
Printed all single excitations greater than 0.168322
Printed all double excitations greater than 0.108017
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= 0.296702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189312 5.151440
2 0.294781 8.021401
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= 0.294781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189330 5.151941
2 0.294772 8.021153
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.784304393375407
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0569 %
Double Excitation Contribution : 11.9431 %
||T1||/||T2|| : 2.7153
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.646929 |
| 3 3 | 1 1 | 197 | | -0.646929 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.170783 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.087016 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.170783 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.087016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.187677
Printed all double excitations greater than 0.069118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8358 %
Double Excitation Contribution : 19.1642 %
||T1||/||T2|| : 2.0538
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 | | 0.273174 |
| 1 1 | 3 3 | 113 | | -0.291119 |
| 2 2 | 1 1 | 166 | | 0.539450 |
| 3 3 | 1 1 | 197 | | 0.539450 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179606 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.088647 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.219170 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.179606 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088647 |
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.111133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.179818
Printed all double excitations greater than 0.087554
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190144 5.174082
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.190144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.190142 5.174022
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.888934518789839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5044 %
Double Excitation Contribution : 11.4956 %
||T1||/||T2|| : 2.7747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.648647 |
| 3 3 | 1 1 | 197 | | -0.648647 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.166125 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.084319 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.166125 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.084319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.188154
Printed all double excitations greater than 0.067810
--------------------------
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= 0.378344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1455882347 3.9616573916
2 0.1688766249 4.5953667238
3 0.3710332993 10.0963296611
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.933488105899315
@@ 1 2 -112.910199715740688
@@ 1 3 -112.708043041356447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2687 %
Double Excitation Contribution (+/-): 1.8088 % / 0.9224 %
||T1||/||T2|| : 5.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.675605 |
| 3 3 | 1 1 | 197 | | 0.675605 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.107520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197250
Printed all double excitations greater than 0.033053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4550 %
Double Excitation Contribution (+/-): 0.2873 % / 3.2577 %
||T1||/||T2|| : 5.2162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.675740 |
| 3 3 | 1 1 | 197 | | 0.675740 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.137316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196423
Printed all double excitations greater than 0.037656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7076 %
Double Excitation Contribution (+/-): 0.3849 % / 1.9075 %
||T1||/||T2|| : 6.5285
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 | | 0.784900 |
| 1 1 | 3 3 | 113 | | -0.531000 |
| 1 1 | 4 3 | 114 | | -0.206025 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.042982 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.042982 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.032158 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.032158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.197694
Printed all double excitations greater than 0.030282
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= 0.371033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145558 3.960844
2 0.168887 4.595651
3 0.371113 10.098497
Converged root to diff. -0.000080 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.707963390664275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2834 %
Double Excitation Contribution (+/-): 1.7948 % / 0.9218 %
||T1||/||T2|| : 5.9842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.675659 |
| 3 3 | 1 1 | 197 | | 0.675659 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.106997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4725 %
Double Excitation Contribution (+/-): 0.2870 % / 3.2405 %
||T1||/||T2|| : 5.2296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.675805 |
| 3 3 | 1 1 | 197 | | 0.675805 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.136821 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196441
Printed all double excitations greater than 0.037563
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7109 %
Double Excitation Contribution (+/-): 0.3841 % / 1.9050 %
||T1||/||T2|| : 6.5334
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 | | 0.784924 |
| 1 1 | 3 3 | 113 | | -0.531033 |
| 1 1 | 4 3 | 114 | | -0.206031 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.042924 |
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.042924 |
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.032149 |
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.032149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197698
Printed all double excitations greater than 0.030259
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= 0.168887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144923 3.943562
2 0.169179 4.603603
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= 0.169179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144926 3.943630
2 0.169181 4.603659
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.909894988156466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5943 %
Double Excitation Contribution (+/-): 1.4916 % / 0.9141 %
||T1||/||T2|| : 6.3693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.676832 |
| 3 3 | 1 1 | 197 | | 0.676832 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.094724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.6037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8615 %
Double Excitation Contribution (+/-): 0.2839 % / 2.8546 %
||T1||/||T2|| : 5.5554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | -0.677295 |
| 3 3 | 1 1 | 197 | | 0.677295 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.196836
Printed all double excitations greater than 0.035432
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.144926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.144874 3.942234
Converged root to diff. 0.000051 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.934201912618349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6212 %
Double Excitation Contribution (+/-): 1.4656 % / 0.9132 %
||T1||/||T2|| : 6.4061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 166 | | 0.676933 |
| 3 3 | 1 1 | 197 | | 0.676933 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.093611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.197607
Printed all double excitations greater than 0.030847
*******************************************************************************
--------------------------
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= 0.424019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2079837341 5.6595252975
2 0.3595711428 9.7844285174
3 0.4180420427 11.3755026393
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.871092606546767
@@ 2 2 -112.719505197830514
@@ 2 3 -112.661034297944070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8329 %
Double Excitation Contribution : 9.1671 %
||T1||/||T2|| : 3.1478
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 | | 0.928488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101882 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076812 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.091263 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190613
Printed all double excitations greater than 0.060555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3455 %
Double Excitation Contribution : 62.6545 %
||T1||/||T2|| : 0.7720
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 | | -0.565800 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.278154 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.548439 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.344233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.122222
Printed all double excitations greater than 0.158309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8794 %
Double Excitation Contribution : 20.1206 %
||T1||/||T2|| : 1.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.755538 |
| 1 2 | 3 1 | 96 | | -0.431596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.159893 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.094301 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.206935 |
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.120333 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.178751
Printed all double excitations greater than 0.089712
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= 0.418042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208026 5.660669
2 0.359841 9.791766
3 0.418077 11.376446
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.660999612963863
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8588 %
Double Excitation Contribution : 9.1412 %
||T1||/||T2|| : 3.1527
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 | | 0.928614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101647 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076787 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.090964 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4471 %
Double Excitation Contribution : 62.5529 %
||T1||/||T2|| : 0.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.122528 |
| 2 1 | 1 2 | 32 | | -0.566372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.277368 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.547778 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.344182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.122388
Printed all double excitations greater than 0.158181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9770 %
Double Excitation Contribution : 20.0230 %
||T1||/||T2|| : 1.9986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.756123 |
| 1 2 | 3 1 | 96 | | -0.431691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.159679 |
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.094116 |
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.205580 |
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.119982 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.178860
Printed all double excitations greater than 0.089494
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= 0.359841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208434 5.671777
2 0.362307 9.858878
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= 0.362307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208416 5.671289
2 0.362208 9.856171
Converged root to diff. 0.000099 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.716868700948453
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1956
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 | | 0.929678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099588 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076582 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.088499 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2961 %
Double Excitation Contribution : 61.7039 %
||T1||/||T2|| : 0.7878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | 0.130739 |
| 2 1 | 1 2 | 32 | | -0.570815 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.270005 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.542314 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.343997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.123768
Printed all double excitations greater than 0.157104
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209486 5.700415
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209479 5.700218
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.869597184088477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5567 %
Double Excitation Contribution : 8.4433 %
||T1||/||T2|| : 3.2930
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 | | 0.931908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095026 |
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076062 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083231 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.127636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191371
Printed all double excitations greater than 0.058115
*******************************************************************************
--------------------------
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= 0.374814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1547837203 4.2118792820
2 0.3162134316 8.6046051807
3 0.3675412863 10.0013071539
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.924292620344602
@@ 2 2 -112.762862908987046
@@ 2 3 -112.711535054348815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8095 %
Double Excitation Contribution (+/-): 0.3855 % / 1.8050 %
||T1||/||T2|| : 6.6822
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 | | 0.943717 |
| 2 1 | 2 3 | 64 | | 0.204531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039720 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058655 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.045543 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035536 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1612 %
Double Excitation Contribution (+/-): 2.9290 % / 14.9098 %
||T1||/||T2|| : 2.1461
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 | | -0.832632 |
| 2 1 | 2 2 | 33 | | -0.197492 |
| 2 1 | 1 3 | 63 | | 0.243334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.151183 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.212299 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.113662 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.232875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.181286
Printed all double excitations greater than 0.084472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2889 %
Double Excitation Contribution (+/-): 7.4166 % / 42.2945 %
||T1||/||T2|| : 1.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | -0.370702 |
| 1 2 | 3 1 | 96 | | 0.274601 |
| 2 1 | 1 2 | 32 | | -0.476072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.228308 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.399398 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.155469 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.400669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.141829
Printed all double excitations greater than 0.141012
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= 0.367541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154853 4.213752
2 0.316436 8.610662
3 0.367832 10.009218
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= 0.367832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154851 4.213708
2 0.316434 8.610600
3 0.367824 10.008998
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.711252417168964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8147 %
Double Excitation Contribution (+/-): 0.3845 % / 1.8008 %
||T1||/||T2|| : 6.6903
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 | | 0.943766 |
| 2 1 | 2 3 | 64 | | 0.204596 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039631 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058560 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.045432 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035497 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2706 %
Double Excitation Contribution (+/-): 2.8975 % / 14.8319 %
||T1||/||T2|| : 2.1541
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 | | -0.833461 |
| 2 1 | 2 2 | 33 | | -0.197682 |
| 2 1 | 1 3 | 63 | | 0.242334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.150286 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.211433 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.113583 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.232305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.181406
Printed all double excitations greater than 0.084213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6117 %
Double Excitation Contribution (+/-): 7.3806 % / 42.0077 %
||T1||/||T2|| : 1.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 95 | | -0.376002 |
| 1 2 | 3 1 | 96 | | 0.278070 |
| 2 1 | 1 2 | 32 | | -0.473050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.227728 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.397418 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.155513 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.399677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.142284
Printed all double excitations greater than 0.140554
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= 0.316434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155321 4.226512
2 0.317907 8.650678
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= 0.317907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155312 4.226244
2 0.317868 8.649622
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.761208557644323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8504 %
Double Excitation Contribution (+/-): 0.3782 % / 1.7714 %
||T1||/||T2|| : 6.7468
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 | | 0.944108 |
| 2 1 | 2 3 | 64 | | 0.205110 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039014 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.057852 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.044710 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035204 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0019 %
Double Excitation Contribution (+/-): 2.6798 % / 14.3183 %
||T1||/||T2|| : 2.2098
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 | | -0.838960 |
| 2 1 | 2 2 | 33 | | -0.198982 |
| 2 1 | 1 3 | 63 | | 0.235341 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.143940 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.205930 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.112843 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.228275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.182211
Printed all double excitations greater than 0.082458
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156675 4.263344
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156670 4.263195
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.922406803374784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9476 %
Double Excitation Contribution (+/-): 0.3612 % / 1.6912 %
||T1||/||T2|| : 6.9083
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 | | 0.945030 |
| 2 1 | 2 3 | 64 | | 0.206441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037353 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055970 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.042661 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.034319 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028652
*******************************************************************************
--------------------------
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= 0.424019
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2079837341 5.6595252975
2 0.3595711428 9.7844285174
3 0.4180420427 11.3755026393
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.871092606546739
@@ 3 2 -112.719505197830500
@@ 3 3 -112.661034297944099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8329 %
Double Excitation Contribution : 9.1671 %
||T1||/||T2|| : 3.1478
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 | | 0.928488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134480 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.091263 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076812 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190613
Printed all double excitations greater than 0.060555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.3455 %
Double Excitation Contribution : 62.6545 %
||T1||/||T2|| : 0.7720
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 | | -0.565800 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.548439 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.278154 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.344233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9038
Printed all single excitations greater than 0.122222
Printed all double excitations greater than 0.158309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.8794 %
Double Excitation Contribution : 20.1206 %
||T1||/||T2|| : 1.9925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.755538 |
| 1 3 | 3 1 | 112 | | -0.431596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.094301 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.159893 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174868 |
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.120333 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.206935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.178751
Printed all double excitations greater than 0.089712
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= 0.418042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208026 5.660669
2 0.359841 9.791766
3 0.418077 11.376446
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.660999612963892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8588 %
Double Excitation Contribution : 9.1412 %
||T1||/||T2|| : 3.1527
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 | | 0.928614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134259 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090964 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076787 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.190640
Printed all double excitations greater than 0.060469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.4471 %
Double Excitation Contribution : 62.5529 %
||T1||/||T2|| : 0.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.122528 |
| 3 1 | 1 2 | 32 | | -0.566372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.547778 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.277368 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.344182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.122388
Printed all double excitations greater than 0.158181
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9770 %
Double Excitation Contribution : 20.0230 %
||T1||/||T2|| : 1.9986
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.756123 |
| 1 3 | 3 1 | 112 | | -0.431691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.094116 |
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.159679 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174219 |
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.119982 |
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.205580 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.178860
Printed all double excitations greater than 0.089494
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= 0.359841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208434 5.671777
2 0.362307 9.858878
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= 0.362307
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208416 5.671289
2 0.362208 9.856171
Converged root to diff. 0.000099 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.716868700948424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0811 %
Double Excitation Contribution : 8.9189 %
||T1||/||T2|| : 3.1956
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 | | 0.929678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132233 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.088499 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076582 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190873
Printed all double excitations greater than 0.059729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 38.2961 %
Double Excitation Contribution : 61.7039 %
||T1||/||T2|| : 0.7878
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | 0.130739 |
| 3 1 | 1 2 | 32 | | -0.570815 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.542314 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.270005 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.343997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9101
Printed all single excitations greater than 0.123768
Printed all double excitations greater than 0.157104
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209486 5.700415
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.209486
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.209479 5.700218
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.869597184088448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5567 %
Double Excitation Contribution : 8.4433 %
||T1||/||T2|| : 3.2930
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 | | 0.931908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.127636 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083231 |
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076062 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.095026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.191371
Printed all double excitations greater than 0.058115
*******************************************************************************
--------------------------
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= 0.374814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1547837203 4.2118792820
2 0.3162134316 8.6046051807
3 0.3675412863 10.0013071539
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.924292620344573
@@ 3 2 -112.762862908987017
@@ 3 3 -112.711535054348801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8095 %
Double Excitation Contribution (+/-): 0.3855 % / 1.8050 %
||T1||/||T2|| : 6.6822
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 | | 0.943717 |
| 3 1 | 2 3 | 64 | | 0.204531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.045543 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058655 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039090 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039720 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1612 %
Double Excitation Contribution (+/-): 2.9290 % / 14.9098 %
||T1||/||T2|| : 2.1461
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 | | -0.832632 |
| 3 1 | 2 2 | 33 | | -0.197492 |
| 3 1 | 1 3 | 63 | | 0.243334 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.212299 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.151183 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.232875 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.113662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.181286
Printed all double excitations greater than 0.084472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.2889 %
Double Excitation Contribution (+/-): 7.4166 % / 42.2945 %
||T1||/||T2|| : 1.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | -0.370702 |
| 1 3 | 3 1 | 112 | | 0.274601 |
| 3 1 | 1 2 | 32 | | -0.476072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.399398 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.228308 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.400669 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.155469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9142
Printed all single excitations greater than 0.141829
Printed all double excitations greater than 0.141012
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= 0.367541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154853 4.213752
2 0.316436 8.610662
3 0.367832 10.009218
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= 0.367832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.154851 4.213708
2 0.316434 8.610600
3 0.367824 10.008998
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.711252417168964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8147 %
Double Excitation Contribution (+/-): 0.3845 % / 1.8008 %
||T1||/||T2|| : 6.6903
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 | | 0.943766 |
| 3 1 | 2 3 | 64 | | 0.204596 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.045432 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058560 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039018 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039631 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035497 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.197803
Printed all double excitations greater than 0.029565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2706 %
Double Excitation Contribution (+/-): 2.8975 % / 14.8319 %
||T1||/||T2|| : 2.1541
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 | | -0.833461 |
| 3 1 | 2 2 | 33 | | -0.197682 |
| 3 1 | 1 3 | 63 | | 0.242334 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.211433 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.150286 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.232305 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.113583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.181406
Printed all double excitations greater than 0.084213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.6117 %
Double Excitation Contribution (+/-): 7.3806 % / 42.0077 %
||T1||/||T2|| : 1.0123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 111 | | -0.376002 |
| 1 3 | 3 1 | 112 | | 0.278070 |
| 3 1 | 1 2 | 32 | | -0.473050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.397418 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.227728 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.399677 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.155513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9144
Printed all single excitations greater than 0.142284
Printed all double excitations greater than 0.140554
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= 0.316434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155321 4.226512
2 0.317907 8.650678
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= 0.317907
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155312 4.226244
2 0.317868 8.649622
Converged root to diff. 0.000039 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.761208557644295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8504 %
Double Excitation Contribution (+/-): 0.3782 % / 1.7714 %
||T1||/||T2|| : 6.7468
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 | | 0.944108 |
| 3 1 | 2 3 | 64 | | 0.205110 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044710 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.057852 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038487 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039014 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197839
Printed all double excitations greater than 0.029323
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0019 %
Double Excitation Contribution (+/-): 2.6798 % / 14.3183 %
||T1||/||T2|| : 2.2098
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 | | -0.838960 |
| 3 1 | 2 2 | 33 | | -0.198982 |
| 3 1 | 1 3 | 63 | | 0.235341 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.205930 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.143940 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.228275 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.112843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.182211
Printed all double excitations greater than 0.082458
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155312
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156675 4.263344
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156670 4.263195
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.922406803374756
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9476 %
Double Excitation Contribution (+/-): 0.3612 % / 1.6912 %
||T1||/||T2|| : 6.9083
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 | | 0.945030 |
| 3 1 | 2 3 | 64 | | 0.206441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.042661 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055970 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036928 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037353 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.034319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028652
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.531701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1847499547 5.0273019992
2 0.1870779255 5.0906493092
3 0.4463660838 12.1462390033
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.894326385961918
@@ 4 2 -112.891998415083265
@@ 4 3 -112.632710256871675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6565 %
Double Excitation Contribution : 16.3435 %
||T1||/||T2|| : 2.2624
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 | | 0.630117 |
| 3 2 | 1 1 | 49 | | -0.630117 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.165720 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.165720 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.165720 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.165720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.182928
Printed all double excitations greater than 0.080854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8184 %
Double Excitation Contribution : 19.1816 %
||T1||/||T2|| : 2.0526
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 | | 0.619530 |
| 3 2 | 1 1 | 49 | | 0.619530 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.185853 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.172655 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.172655 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.185853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.179798
Printed all double excitations greater than 0.087594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3407 %
Double Excitation Contribution : 98.6593 %
||T1||/||T2|| : 0.1166
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 | | 0.040836 |
| 3 2 | 1 1 | 49 | | 0.040836 |
| 4 1 | 1 3 | 33 | | -0.089633 |
| 4 1 | 3 3 | 35 | | -0.034041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.916783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.023158
Printed all double excitations greater than 0.198655
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= 0.446366
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185335 5.043230
2 0.187973 5.114995
3 0.451057 12.273881
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= 0.451057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185303 5.042340
2 0.187925 5.113698
3 0.450812 12.267208
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= 0.450812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185306 5.042426
2 0.187929 5.113796
3 0.450824 12.267557
Converged root to diff. -0.000013 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.628251893459137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5962 %
Double Excitation Contribution : 15.4038 %
||T1||/||T2|| : 2.3435
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 | | 0.633752 |
| 3 2 | 1 1 | 49 | | -0.633752 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.159519 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.159519 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.159519 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.159519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.183952
Printed all double excitations greater than 0.078495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7120 %
Double Excitation Contribution : 18.2880 %
||T1||/||T2|| : 2.1138
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 | | 0.623046 |
| 3 2 | 1 1 | 49 | | 0.623046 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.180530 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.167243 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.167243 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.180530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.180789
Printed all double excitations greater than 0.085529
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3533 %
Double Excitation Contribution : 98.6467 %
||T1||/||T2|| : 0.1171
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 | | 0.038788 |
| 3 2 | 1 1 | 49 | | 0.038788 |
| 4 1 | 1 3 | 33 | | -0.092043 |
| 4 1 | 3 3 | 35 | | -0.034567 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.916694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.023266
Printed all double excitations greater than 0.198642
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= 0.187929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186872 5.085050
2 0.190153 5.174337
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= 0.190153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186854 5.084563
2 0.190133 5.173771
Converged root to diff. 0.000021 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.888943758991459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6061 %
Double Excitation Contribution : 13.3939 %
||T1||/||T2|| : 2.5429
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 | | 0.641458 |
| 3 2 | 1 1 | 49 | | -0.641458 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145574 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145574 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145574 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.186125
Printed all double excitations greater than 0.073195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6899 %
Double Excitation Contribution : 16.3101 %
||T1||/||T2|| : 2.2652
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 | | 0.630759 |
| 3 2 | 1 1 | 49 | | 0.630759 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.168248 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.154858 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.154858 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.168248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.182964
Printed all double excitations greater than 0.080772
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186879 5.085249
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.892196884853618
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6212 %
Double Excitation Contribution : 13.3788 %
||T1||/||T2|| : 2.5445
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 | | 0.641514 |
| 3 2 | 1 1 | 49 | | -0.641514 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145476 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145476 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145476 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.186141
Printed all double excitations greater than 0.073154
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.501093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1688194309 4.5938103957
2 0.1800151247 4.8984607231
3 0.4013737326 10.9219348494
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.910256909749549
@@ 4 2 -112.899061215880920
@@ 4 3 -112.677702608031993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0811 %
Double Excitation Contribution (+/-): 0.2888 % / 3.6301 %
||T1||/||T2|| : 4.9515
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 | | 0.674300 |
| 3 2 | 1 1 | 49 | | 0.674300 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082053 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066020 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.066020 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0416 %
Double Excitation Contribution (+/-): 0.3000 % / 4.6584 %
||T1||/||T2|| : 4.3781
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 | | -0.671934 |
| 3 2 | 1 1 | 49 | | 0.671934 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.094768 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.072091 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.072091 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.094768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.194979
Printed all double excitations greater than 0.044535
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9855 %
Double Excitation Contribution (+/-): 7.0131 % / 92.0014 %
||T1||/||T2|| : 0.0998
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 | | -0.068767 |
| 3 2 | 1 1 | 49 | | 0.068767 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.238498 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.871711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9090
Printed all single excitations greater than 0.019855
Printed all double excitations greater than 0.199012
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= 0.401374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168861 4.594949
2 0.180639 4.915430
3 0.406909 11.072568
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= 0.406909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168853 4.594715
2 0.180602 4.914424
3 0.406619 11.064653
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= 0.406619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.168850 4.594632
2 0.180599 4.914354
3 0.406634 11.065071
Converged root to diff. -0.000015 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.672442440795521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3808 %
Double Excitation Contribution (+/-): 0.2879 % / 3.3312 %
||T1||/||T2|| : 5.1605
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 | | 0.675456 |
| 3 2 | 1 1 | 49 | | 0.675456 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.077699 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061791 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061791 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.077699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3675 %
Double Excitation Contribution (+/-): 0.2967 % / 4.3358 %
||T1||/||T2|| : 4.5373
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 | | -0.673202 |
| 3 2 | 1 1 | 49 | | 0.673202 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.090774 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.068049 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.068049 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.090774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195313
Printed all double excitations greater than 0.043046
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.9349 %
Double Excitation Contribution (+/-): 7.0878 % / 91.9773 %
||T1||/||T2|| : 0.0971
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 | | -0.066917 |
| 3 2 | 1 1 | 49 | | 0.066917 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.239846 |
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.871133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.019338
Printed all double excitations greater than 0.199063
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= 0.180599
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169159 4.603061
2 0.181862 4.948724
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= 0.181862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169168 4.603308
2 0.181870 4.948942
Converged root to diff. -0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.897206050332485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8438 %
Double Excitation Contribution (+/-): 0.2841 % / 2.8721 %
||T1||/||T2|| : 5.5393
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 | | 0.677228 |
| 3 2 | 1 1 | 49 | | 0.677228 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070520 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054938 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054938 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196818
Printed all double excitations greater than 0.035532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8894 %
Double Excitation Contribution (+/-): 0.2896 % / 3.8210 %
||T1||/||T2|| : 4.8298
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 | | -0.675219 |
| 3 2 | 1 1 | 49 | | 0.675219 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.083967 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.061402 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061402 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.083967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.195846
Printed all double excitations greater than 0.040549
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.169168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.169177 4.603548
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.909899064649537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8602 %
Double Excitation Contribution (+/-): 0.2838 % / 2.8561 %
||T1||/||T2|| : 5.5542
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 | | 0.677289 |
| 3 2 | 1 1 | 49 | | 0.677289 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070272 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054680 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054680 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196835
Printed all double excitations greater than 0.035439
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.6069279196
Total MP2 energy: -113.0513804548
Total CC2 energy: -113.0959682856
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2201045 | 5.98935 | 48307.358 | 92.63 |
| ^1A1 | 2 | 0.2676231 | 7.28240 | 58736.482 | 87.59 |
| ^1A1 | 3 | 0.4615777 | 12.56017 | 101304.595 | 92.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1625764 | 4.42393 | 35681.395 | 98.05 |
| ^3A1 | 2 | 0.1881547 | 5.11995 | 41295.180 | 97.69 |
| ^3A1 | 3 | 0.3900936 | 10.61499 | 85615.642 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2221650 | 6.04542 | 48759.581 | 93.22 |
| ^1B1 | 2 | 0.4281490 | 11.65053 | 93967.841 | 89.89 |
| ^1B1 | 3 | 0.4484967 | 12.20422 | 98433.643 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1735040 | 4.72129 | 38079.735 | 98.50 |
| ^3B1 | 2 | 0.3498398 | 9.51963 | 76780.963 | 96.88 |
| ^3B1 | 3 | 0.4123609 | 11.22091 | 90502.759 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2221650 | 6.04542 | 48759.581 | 93.22 |
| ^1B2 | 2 | 0.4281490 | 11.65053 | 93967.841 | 89.89 |
| ^1B2 | 3 | 0.4484967 | 12.20422 | 98433.643 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1735040 | 4.72129 | 38079.735 | 98.50 |
| ^3B2 | 2 | 0.3498398 | 9.51963 | 76780.963 | 96.88 |
| ^3B2 | 3 | 0.4123609 | 11.22091 | 90502.759 | 97.96 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2094430 | 5.69923 | 45967.414 | 91.34 |
| ^1A2 | 2 | 0.2201062 | 5.98939 | 48307.727 | 89.81 |
| ^1A2 | 3 | 0.5288194 | 14.38991 | 116062.438 | 88.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1881498 | 5.11982 | 41294.117 | 97.69 |
| ^3A2 | 2 | 0.2079203 | 5.65780 | 45633.221 | 97.17 |
| ^3A2 | 3 | 0.5298680 | 14.41844 | 116292.574 | 96.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8758637653
2 ^1A1 -112.8283451803
3 ^1A1 -112.6343905830
1 ^3A1 -112.9333918847
2 ^3A1 -112.9078136001
3 ^3A1 -112.7058747165
1 ^1B1 -112.8738032835
2 ^1B1 -112.6678192958
3 ^1B1 -112.6474716021
1 ^3B1 -112.9224642465
2 ^3B1 -112.7461284747
3 ^3B1 -112.6836073713
1 ^1B2 -112.8738032835
2 ^1B2 -112.6678192958
3 ^1B2 -112.6474716021
1 ^3B2 -112.9224642465
2 ^3B2 -112.7461284747
3 ^3B2 -112.6836073713
1 ^1A2 -112.8865253343
2 ^1A2 -112.8758620823
3 ^1A2 -112.5671489041
1 ^3A2 -112.9078184429
2 ^3A2 -112.8880480281
3 ^3A2 -112.5661003261
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.0959682856
Total CCSD energy: -113.0301727682
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1764972 | 4.80273 | 38736.663 | 91.92 |
| ^1A1 | 2 | 0.2951476 | 8.03138 | 64777.413 | 91.48 |
| ^1A1 | 3 | 0.4785209 | 13.02122 | 105023.192 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1249202 | 3.39925 | 27416.810 | 98.45 |
| ^3A1 | 2 | 0.1517640 | 4.12971 | 33308.345 | 98.03 |
| ^3A1 | 3 | 0.3783441 | 10.29527 | 83036.928 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2047606 | 5.57182 | 44939.762 | 93.97 |
| ^1B1 | 2 | 0.3975386 | 10.81758 | 87249.644 | 82.43 |
| ^1B1 | 3 | 0.4240189 | 11.53814 | 93061.386 | 76.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1519860 | 4.13575 | 33357.062 | 98.64 |
| ^3B1 | 2 | 0.3353209 | 9.12455 | 73594.425 | 96.14 |
| ^3B1 | 3 | 0.3748135 | 10.19919 | 82262.058 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2047606 | 5.57182 | 44939.762 | 93.97 |
| ^1B2 | 2 | 0.3975386 | 10.81758 | 87249.644 | 82.43 |
| ^1B2 | 3 | 0.4240189 | 11.53814 | 93061.386 | 76.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1519860 | 4.13575 | 33357.062 | 98.64 |
| ^3B2 | 2 | 0.3353209 | 9.12455 | 73594.425 | 96.14 |
| ^3B2 | 3 | 0.3748135 | 10.19919 | 82262.058 | 97.48 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1733166 | 4.71618 | 38038.593 | 91.55 |
| ^1A2 | 2 | 0.1764979 | 4.80275 | 38736.804 | 88.71 |
| ^1A2 | 3 | 0.5317008 | 14.46831 | 116694.827 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1517635 | 4.12969 | 33308.228 | 98.03 |
| ^3A2 | 2 | 0.1672981 | 4.55241 | 36717.681 | 97.30 |
| ^3A2 | 3 | 0.5010926 | 13.63542 | 109977.120 | 0.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8536755431
2 ^1A1 -112.7350251549
3 ^1A1 -112.5516518908
1 ^3A1 -112.9052525870
2 ^3A1 -112.8784087792
3 ^3A1 -112.6518286829
1 ^1B1 -112.8254121439
2 ^1B1 -112.6326341359
3 ^1B1 -112.6061538898
1 ^3B1 -112.8781868106
2 ^3B1 -112.6948518901
3 ^3B1 -112.6553592498
1 ^1B2 -112.8254121439
2 ^1B2 -112.6326341359
3 ^1B2 -112.6061538898
1 ^3B2 -112.8781868106
2 ^3B2 -112.6948518901
3 ^3B2 -112.6553592498
1 ^1A2 -112.8568561825
2 ^1A2 -112.8536749005
3 ^1A2 -112.4984720096
1 ^3A2 -112.8784093132
2 ^3A2 -112.8628747045
3 ^3A2 -112.5290801365
Total SCF energy: -112.6069279196
Total RSTAR energy: -113.0301727682
Total CC3 energy: -113.0790763406
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1901418 | 5.17402 | 41731.306 | 88.50 |
| ^1A1 | 2 | 0.2947719 | 8.02115 | 64694.964 | 80.84 |
| ^1A1 | 3 | 0.4559199 | 12.40621 | 100062.858 | 70.83 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1448744 | 3.94223 | 31796.261 | 97.62 |
| ^3A1 | 2 | 0.1691814 | 4.60366 | 37131.015 | 96.86 |
| ^3A1 | 3 | 0.3711129 | 10.09850 | 81449.877 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2094792 | 5.70022 | 45975.360 | 91.56 |
| ^1B1 | 2 | 0.3622076 | 9.85617 | 79495.387 | 38.30 |
| ^1B1 | 3 | 0.4180767 | 11.37645 | 91757.235 | 79.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1566695 | 4.26319 | 34384.989 | 97.95 |
| ^3B1 | 2 | 0.3178678 | 8.64962 | 69763.914 | 83.00 |
| ^3B1 | 3 | 0.3678239 | 10.00900 | 80728.019 | 50.61 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2094792 | 5.70022 | 45975.360 | 91.56 |
| ^1B2 | 2 | 0.3622076 | 9.85617 | 79495.387 | 38.30 |
| ^1B2 | 3 | 0.4180767 | 11.37645 | 91757.235 | 79.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1566695 | 4.26319 | 34384.989 | 97.95 |
| ^3B2 | 2 | 0.3178678 | 8.64962 | 69763.914 | 83.00 |
| ^3B2 | 3 | 0.3678239 | 10.00900 | 80728.019 | 50.61 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1868795 | 5.08525 | 41015.299 | 86.62 |
| ^1A2 | 2 | 0.1901326 | 5.17377 | 41729.278 | 83.69 |
| ^1A2 | 3 | 0.4508244 | 12.26756 | 98944.528 | 1.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1691773 | 4.60355 | 37130.120 | 96.86 |
| ^3A2 | 2 | 0.1818703 | 4.94894 | 39915.915 | 95.89 |
| ^3A2 | 3 | 0.4066339 | 11.06507 | 89245.824 | 0.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8889345188
2 ^1A1 -112.7843043934
3 ^1A1 -112.6231564099
1 ^3A1 -112.9342019126
2 ^3A1 -112.9098949882
3 ^3A1 -112.7079633907
1 ^1B1 -112.8695971841
2 ^1B1 -112.7168687009
3 ^1B1 -112.6609996130
1 ^3B1 -112.9224068034
2 ^3B1 -112.7612085576
3 ^3B1 -112.7112524172
1 ^1B2 -112.8695971841
2 ^1B2 -112.7168687009
3 ^1B2 -112.6609996130
1 ^3B2 -112.9224068034
2 ^3B2 -112.7612085576
3 ^3B2 -112.7112524172
1 ^1A2 -112.8921968849
2 ^1A2 -112.8889437590
3 ^1A2 -112.6282518935
1 ^3A2 -112.9098990646
2 ^3A2 -112.8972060503
3 ^3A2 -112.6724424408
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 59089.289 14966.542
Date and time (Linux) : Wed Jan 22 20:12:33 2020
Host name : nazare014.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 16 hours 24 minutes 57 seconds
Total wall time used in DALTON: 4 hours 9 minutes 29 seconds
Date and time (Linux) : Wed Jan 22 20:12:33 2020
Host name : nazare014.cluster
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