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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) : Sat Jan 25 18:01:02 2020
Host name : nazare054.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
.MAX IT
100
.FREEZE
2 0
*CCEXCI
.NCCEXCI
1 1 1 1
1 1 1 1
**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 3.200
*******************************************************************
*********** 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 1.37167768 Isotope 1
6 : 0.00000000 0.00000000 -1.82832232 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 -1.8283223221
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3716776779
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 : 1.693367 0.000000
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.693367
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 19.660124 0.000000 1.000000 0.000000
IC 19.660124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 25705.79 MHz ( 0.857453 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 60 32 32 16
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C s 5
6 C pz 8
7 C pz 11
8 C pz 14
9 C pz 17
10 C dxx 18
11 C dyy 21
12 C dzz 23
13 C dxx 24
14 C dyy 27
15 C dzz 29
16 C dxx 30
17 C dyy 33
18 C dzz 35
19 C fxxz 38
20 C fyyz 43
21 C fzzz 45
22 C fxxz 48
23 C fyyz 53
24 C fzzz 55
25 C g500 56
26 C g500 59
27 C g500 61
28 C g500 66
29 C g500 68
30 C g500 70
31 O s 71
32 O s 72
33 O s 73
34 O s 74
35 O s 75
36 O pz 78
37 O pz 81
38 O pz 84
39 O pz 87
40 O dxx 88
41 O dyy 91
42 O dzz 93
43 O dxx 94
44 O dyy 97
45 O dzz 99
46 O dxx 100
47 O dyy 103
48 O dzz 105
49 O fxxz 108
50 O fyyz 113
51 O fzzz 115
52 O fxxz 118
53 O fyyz 123
54 O fzzz 125
55 O g500 126
56 O g500 129
57 O g500 131
58 O g500 136
59 O g500 138
60 O g500 140
Symmetry B1 ( 2)
61 C px 6
62 C px 9
63 C px 12
64 C px 15
65 C dxz 20
66 C dxz 26
67 C dxz 32
68 C fxxx 36
69 C fxyy 39
70 C fxzz 41
71 C fxxx 46
72 C fxyy 49
73 C fxzz 51
74 C g500 58
75 C g500 63
76 C g500 65
77 O px 76
78 O px 79
79 O px 82
80 O px 85
81 O dxz 90
82 O dxz 96
83 O dxz 102
84 O fxxx 106
85 O fxyy 109
86 O fxzz 111
87 O fxxx 116
88 O fxyy 119
89 O fxzz 121
90 O g500 128
91 O g500 133
92 O g500 135
Symmetry B2 ( 3)
93 C py 7
94 C py 10
95 C py 13
96 C py 16
97 C dyz 22
98 C dyz 28
99 C dyz 34
100 C fxxy 37
101 C fyyy 42
102 C fyzz 44
103 C fxxy 47
104 C fyyy 52
105 C fyzz 54
106 C g500 60
107 C g500 67
108 C g500 69
109 O py 77
110 O py 80
111 O py 83
112 O py 86
113 O dyz 92
114 O dyz 98
115 O dyz 104
116 O fxxy 107
117 O fyyy 112
118 O fyzz 114
119 O fxxy 117
120 O fyyy 122
121 O fyzz 124
122 O g500 130
123 O g500 137
124 O g500 139
Symmetry A2 ( 4)
125 C dxy 19
126 C dxy 25
127 C dxy 31
128 C fxyz 40
129 C fxyz 50
130 C g500 57
131 C g500 62
132 C g500 64
133 O dxy 89
134 O dxy 95
135 O dxy 101
136 O fxyz 110
137 O fxyz 120
138 O g500 127
139 O g500 132
140 O g500 134
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00348749 0.00886432 0.02956818
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.30 seconds
Total CPU time used in HERMIT: 4.61 seconds
Total wall time used in HERMIT: 1.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 1 1 1 1
NCCEXCI for triplet: 1 1 1 1
*** 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
-20.681556 -11.339278 -1.364752 -0.801429 -0.534389
-0.283495
Huckel EWMO eigenvalues for symmetry : 2
-0.645071 -0.378029
Huckel EWMO eigenvalues for symmetry : 3
-0.645071 -0.378029
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 25 18:01:03 2020
Host name : nazare054.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 1.18 seconds
WALL time used in FORMSUP is 0.60 seconds
@ 1 -112.198149132 2.29D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.993008
@ MULPOP C 1.08; O -1.08;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.039521493 2.96D+00 1.59D-01 5 1 1 0
Virial theorem: -V/T = 2.025856
@ MULPOP C -0.52; O 0.52;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.460025418 4.03D-01 -4.21D-01 5 1 1 0
Virial theorem: -V/T = 2.011390
@ MULPOP C 0.28; O -0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.473564614 1.08D-01 -1.35D-02 5 1 1 0
Virial theorem: -V/T = 2.008587
@ MULPOP C 0.45; O -0.45;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.476313500 8.02D-02 -2.75D-03 5 1 1 0
Virial theorem: -V/T = 2.008549
@ MULPOP C 0.46; O -0.46;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -112.479804659 3.78D-02 -3.49D-03 5 1 1 0
Virial theorem: -V/T = 2.008456
@ MULPOP C 0.45; O -0.45;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.480940996 9.31D-03 -1.14D-03 5 1 1 0
Virial theorem: -V/T = 2.007990
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 8 -112.480989222 2.53D-03 -4.82D-05 5 1 1 0
Virial theorem: -V/T = 2.007933
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 9 -112.480990040 4.97D-04 -8.18D-07 5 1 1 0
Virial theorem: -V/T = 2.007909
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 10 -112.480990071 1.54D-04 -3.05D-08 5 1 1 0
Virial theorem: -V/T = 2.007904
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 11 -112.480990073 4.84D-05 -2.42D-09 5 1 1 0
Virial theorem: -V/T = 2.007904
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 12 -112.480990073 1.36D-05 -2.05D-10 5 1 1 0
Virial theorem: -V/T = 2.007904
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 13 -112.480990073 9.92D-07 -1.98D-11 5 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -112.480990073276 9.92D-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 -20.63178003 -11.53290223 -1.24505131 -0.80994362 -0.50669011
0.14974361 0.18209137 0.30136892 0.47660514 0.54105783
0.70850790 0.77834798 0.84653415 1.16210339 1.27658662
1.57084562 1.67496458 1.86382127 1.92698106 1.95256698
2.04260451 2.24731002 2.42021904 3.28043308 3.51185005
2 B1 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531
0.95024245 1.46226514 1.74109533 1.96561540 2.22933931
2.24516758 2.39455902 3.34915441 3.67927771 3.90372167
4.15976843 4.52371064 4.94975398 5.73493675 5.97491089
6.12853011
3 B2 -0.48216095 -0.01628090 0.27312769 0.56386988 0.67017531
0.95024245 1.46226514 1.74109533 1.96561540 2.22933931
2.24516758 2.39455902 3.34915441 3.67927771 3.90372167
4.15976843 4.52371064 4.94975398 5.73493675 5.97491089
6.12853011
4 A2 0.54105908 1.27658750 1.67496583 1.92697921 3.51185186
3.74700262 4.19010839 4.96681834 5.17783335 6.17815143
7.31369779 9.37557755 9.42074422 11.57492727 12.16717319
21.37497378
E(LUMO) : -0.01628090 au (symmetry 2)
- E(HOMO) : -0.48216095 au (symmetry 2)
------------------------------------------
gap : 0.46588005 au
NOTE: MOLECULAR ORBITALS ARE NOT CANONICAL HARTREE-FOCK ORBITALS
Largest off-diagonal Fock matrix element is 9.20D-01
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.743 0.992
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.480990073276
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -127.480990073276
@ Final gradient norm: 0.000000991667
Date and time (Linux) : Sat Jan 25 18:01:04 2020
Host name : nazare054.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 25Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0001 1.0019 -0.0036 0.0034 0.0025 0.0031 -0.0110
2 C :s 0.0003 0.0048 0.2368 -0.9493 0.2037 -0.3654 0.2048
3 C :s 0.0007 0.0061 -0.0053 -0.0160 -0.0173 -0.3568 1.3085
4 C :s -0.0019 -0.0149 -0.0029 -0.0275 0.0251 -0.1192 0.1365
5 C :s -0.0001 -0.0053 -0.0243 0.1103 0.1312 0.8374 -6.1217
6 C :pz 0.0001 0.0152 0.1275 0.0760 -0.7362 -0.4367 -0.3005
7 C :pz 0.0003 -0.0085 0.0060 -0.0069 0.0041 -0.2156 0.1397
8 C :pz -0.0018 -0.0087 -0.0354 0.0049 0.0182 0.9638 -0.7273
9 C :pz -0.0000 -0.0036 -0.0192 0.0034 0.0796 -1.2971 -0.3367
10 C :dxx -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222
11 C :dyy -0.0001 -0.0008 0.0005 -0.0027 0.0016 0.0082 -0.0222
12 C :dzz 0.0002 -0.0015 0.0018 -0.0043 -0.0006 -0.0022 -0.0215
13 C :dxx 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701
14 C :dyy 0.0006 0.0039 -0.0082 0.0085 0.0006 -0.1107 0.2701
15 C :dzz -0.0008 0.0073 0.0059 0.0104 -0.0224 0.0054 0.3017
16 C :dxx 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132
17 C :dyy 0.0000 0.0014 -0.0050 -0.0045 -0.0094 -0.2286 0.9132
18 C :dzz -0.0003 0.0016 0.0030 -0.0066 -0.0157 -0.3468 0.8408
22 C :fxxz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677
23 C :fyyz 0.0002 0.0004 0.0020 -0.0003 -0.0007 -0.1078 0.0677
24 C :fzzz -0.0000 0.0007 0.0045 -0.0009 0.0007 -0.1184 0.0589
26 C :g500 -0.0001 -0.0005 0.0009 -0.0017 -0.0000 0.0077 -0.0110
27 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112
29 C :g500 0.0000 -0.0008 0.0003 -0.0019 0.0007 0.0012 -0.0112
31 O :s 1.0016 0.0000 -0.0070 -0.0000 0.0024 0.0110 0.0099
32 O :s 0.0054 0.0003 0.8986 0.3086 0.1595 0.2583 0.2009
33 O :s 0.0004 -0.0000 0.0053 0.0059 -0.0018 -0.1073 -0.1108
34 O :s -0.0033 -0.0004 -0.0095 -0.0006 -0.0017 -0.2409 -0.2373
35 O :s -0.0020 -0.0004 -0.0113 0.0429 0.0970 1.6931 1.5968
36 O :pz -0.0089 -0.0000 -0.0387 0.2441 0.5847 -0.5033 -0.1366
37 O :pz 0.0060 -0.0012 0.0030 -0.0046 0.0010 -0.0927 -0.1330
38 O :pz 0.0013 0.0040 -0.0179 0.0005 -0.0303 0.3918 0.5407
39 O :pz 0.0019 0.0002 0.0048 -0.0101 0.0303 -0.7122 -0.5342
45 O :dzz 0.0003 0.0001 -0.0001 -0.0023 -0.0041 -0.0119 -0.0082
46 O :dxx 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390
47 O :dyy 0.0002 -0.0000 0.0022 0.0026 -0.0019 -0.1364 -0.1390
48 O :dzz 0.0008 -0.0006 0.0063 -0.0082 -0.0216 -0.0869 -0.0868
52 O :fxxz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567
53 O :fyyz 0.0002 -0.0005 0.0020 -0.0010 0.0022 -0.0435 -0.0567
54 O :fzzz 0.0001 -0.0003 0.0005 0.0013 0.0066 -0.0498 -0.0674
Orbital 8 9 10 11 12 13 14
1 C :s -0.0016 -0.0110 -0.0000 0.0227 -0.0586 0.0237 0.0274
2 C :s -0.2274 -0.0396 -0.0000 0.2132 -0.8283 0.2589 0.2291
3 C :s -0.1805 -0.2281 0.0000 -0.4221 3.2378 -1.0687 -1.2054
4 C :s -0.3605 1.1936 -0.0000 0.0106 -2.7983 1.5586 1.2147
5 C :s 2.1305 -0.2719 -0.0000 -1.6178 -8.3627 -0.5839 -0.1152
6 C :pz -0.6888 -0.0177 -0.0000 0.0530 0.0673 -0.8449 0.7295
7 C :pz 0.7285 -0.6023 0.0000 0.7998 0.1801 -1.1209 4.0758
8 C :pz -3.2766 2.7812 0.0000 -3.8778 -0.9782 4.7534 -16.9546
9 C :pz 2.4071 -0.0581 0.0000 -1.2585 -1.0637 -2.1703 -0.1450
10 C :dxx -0.0131 -0.0104 -0.1999 -0.0290 -0.0126 0.1073 0.1090
11 C :dyy -0.0131 -0.0104 0.1999 -0.0290 -0.0126 0.1073 0.1090
12 C :dzz 0.0226 0.0514 0.0000 0.0530 -0.1173 -0.1639 -0.2258
13 C :dxx 0.0428 0.0350 1.0317 0.0792 0.4787 -0.6930 -0.7631
14 C :dyy 0.0428 0.0350 -1.0317 0.0792 0.4787 -0.6930 -0.7631
15 C :dzz -0.1562 -0.2867 -0.0000 -0.3022 1.0261 0.7084 1.0362
16 C :dxx -0.2650 -0.0724 -0.6507 -0.3124 2.1077 -0.0545 -0.2234
17 C :dyy -0.2650 -0.0724 0.6507 -0.3124 2.1077 -0.0545 -0.2234
18 C :dzz 0.0591 0.7216 0.0000 -0.5514 1.3639 -1.6196 -2.1379
19 C :fxxz 0.0190 -0.0084 -0.0003 0.0167 0.0053 -0.0324 0.0785
20 C :fyyz 0.0190 -0.0084 0.0003 0.0167 0.0053 -0.0324 0.0785
21 C :fzzz 0.0167 -0.0162 0.0000 0.0210 0.0079 -0.0236 0.0752
22 C :fxxz 0.3342 -0.2777 -0.0003 0.3576 0.0942 -0.5293 1.7288
23 C :fyyz 0.3342 -0.2777 0.0003 0.3576 0.0942 -0.5293 1.7288
24 C :fzzz 0.3651 -0.1823 -0.0000 0.3074 0.0676 -0.5741 1.7771
25 C :g500 -0.0064 -0.0066 -0.0962 -0.0146 0.0050 0.0467 0.0499
26 C :g500 -0.0129 -0.0133 -0.0000 -0.0291 0.0099 0.0934 0.0997
27 C :g500 0.0032 0.0121 -0.0957 0.0133 -0.0371 -0.0312 -0.0590
28 C :g500 -0.0064 -0.0066 0.0962 -0.0146 0.0050 0.0467 0.0499
29 C :g500 0.0032 0.0121 0.0957 0.0133 -0.0371 -0.0312 -0.0590
30 C :g500 0.0127 0.0285 0.0000 0.0189 -0.0464 -0.0812 -0.1067
31 O :s -0.0246 0.0656 -0.0000 0.1055 0.0440 0.0434 0.0157
32 O :s -0.0341 0.0355 0.0000 0.1397 0.0443 0.1307 0.0820
33 O :s 0.2809 -0.6773 0.0000 -1.1943 -0.5591 -0.5275 -0.1667
34 O :s 0.4516 0.0259 0.0000 -1.6708 -0.8565 -0.9602 -0.9522
35 O :s -3.0074 1.4099 -0.0000 9.9970 5.0855 6.2650 6.2770
36 O :pz -0.4257 -0.3582 0.0000 0.3378 -0.0759 -0.3269 -0.3151
37 O :pz 0.0517 0.4455 -0.0000 -0.7632 -0.0069 0.3914 0.5648
38 O :pz -0.2254 -1.9710 0.0000 2.9969 0.0727 -1.4419 -2.0872
39 O :pz 0.4456 2.0052 0.0000 -3.3168 -0.6821 -0.8861 -1.9903
40 O :dxx 0.0106 -0.0243 -0.0034 -0.0411 -0.0170 -0.0165 -0.0045
41 O :dyy 0.0106 -0.0243 0.0034 -0.0411 -0.0170 -0.0165 -0.0045
42 O :dzz 0.0069 -0.0241 0.0000 -0.0431 -0.0205 -0.0183 -0.0117
43 O :dxx 0.0196 -0.0551 0.0085 -0.0754 -0.0392 -0.0335 -0.0110
44 O :dyy 0.0196 -0.0551 -0.0085 -0.0754 -0.0392 -0.0335 -0.0110
45 O :dzz 0.0223 -0.0360 0.0000 -0.0983 -0.0422 -0.0469 -0.0048
46 O :dxx 0.3036 -0.4193 -0.0210 -1.2074 -0.5666 -0.5756 -0.3386
47 O :dyy 0.3036 -0.4193 0.0210 -1.2074 -0.5666 -0.5756 -0.3386
48 O :dzz 0.2083 -0.6795 0.0000 -1.0311 -0.4963 -0.4680 -0.2912
49 O :fxxz 0.0019 0.0166 0.0007 -0.0148 -0.0028 0.0031 0.0052
50 O :fyyz 0.0019 0.0166 -0.0007 -0.0148 -0.0028 0.0031 0.0052
51 O :fzzz 0.0005 0.0112 -0.0000 -0.0111 0.0006 0.0051 0.0046
52 O :fxxz 0.0176 0.2219 -0.0015 -0.3156 -0.0043 0.1511 0.1926
53 O :fyyz 0.0176 0.2219 0.0015 -0.3156 -0.0043 0.1511 0.1926
54 O :fzzz 0.0322 0.2477 -0.0000 -0.3340 -0.0205 0.1419 0.2188
55 O :g500 0.0035 -0.0088 -0.0009 -0.0131 -0.0059 -0.0057 -0.0003
56 O :g500 0.0069 -0.0176 0.0000 -0.0261 -0.0119 -0.0114 -0.0006
57 O :g500 0.0062 -0.0127 -0.0012 -0.0300 -0.0135 -0.0125 -0.0095
58 O :g500 0.0035 -0.0088 0.0009 -0.0131 -0.0059 -0.0057 -0.0003
59 O :g500 0.0062 -0.0127 0.0012 -0.0300 -0.0135 -0.0125 -0.0095
60 O :g500 0.0024 -0.0061 0.0000 -0.0157 -0.0068 -0.0066 -0.0069
Orbital 15
10 C :dxx -0.0124
11 C :dyy 0.0124
13 C :dxx 0.0528
14 C :dyy -0.0528
16 C :dxx -0.1237
17 C :dyy 0.1237
19 C :fxxz -0.0125
20 C :fyyz 0.0125
22 C :fxxz 0.1049
23 C :fyyz -0.1049
40 O :dxx 0.0407
41 O :dyy -0.0407
43 O :dxx -0.1289
44 O :dyy 0.1289
46 O :dxx 0.5081
47 O :dyy -0.5081
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2780 -0.8073 0.5333 0.1129 0.0479 -1.2290 -0.0521
2 C :px -0.0034 -0.0672 -1.0279 0.1230 -0.0863 -2.8849 0.5136
3 C :px 0.0363 0.3477 4.7399 -0.5998 0.3945 12.2292 -2.0723
4 C :px -0.0169 -0.3373 -2.0131 -0.3294 -0.6864 -1.3151 -0.0141
5 C :dxz -0.0030 0.0055 0.0182 0.1557 -0.3748 0.0118 -0.4305
6 C :dxz -0.0126 -0.0214 -0.0839 -0.7873 1.9218 -0.0764 2.5764
7 C :dxz -0.0302 0.0263 0.0413 0.4453 -1.4897 0.0038 -1.0890
8 C :fxxx -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132
9 C :fxyy -0.0005 -0.0029 -0.0263 0.0035 -0.0023 -0.0655 0.0132
10 C :fxzz -0.0008 -0.0015 -0.0270 0.0076 0.0013 -0.0613 -0.0004
11 C :fxxx -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854
12 C :fxyy -0.0034 -0.0391 -0.4860 0.0698 -0.0351 -1.3152 0.1854
13 C :fxzz -0.0097 -0.0333 -0.4872 0.0543 -0.0525 -1.3290 0.3633
14 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132
15 C :g500 0.0001 0.0025 0.0083 0.0745 -0.1770 0.0072 -0.2132
16 C :g500 -0.0006 0.0024 0.0085 0.0744 -0.1781 0.0067 -0.2252
17 O :px -0.8652 0.3766 0.0182 -0.6602 -0.1464 -0.1360 -0.1879
18 O :px -0.0033 0.0530 0.0396 1.1946 0.5909 0.1306 -0.2277
19 O :px 0.0454 -0.2102 -0.1420 -4.5705 -2.2437 -0.4999 0.8239
20 O :px -0.0615 0.1634 0.1532 1.7681 1.5287 0.2454 0.5934
21 O :dxz 0.0021 0.0006 -0.0025 0.0004 0.0065 -0.0038 -0.0573
22 O :dxz 0.0033 0.0037 0.0059 0.0005 0.0062 0.0060 0.1395
23 O :dxz 0.0177 0.0081 -0.0060 0.0089 -0.0237 -0.0029 -1.0182
24 O :fxxx -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043
25 O :fxyy -0.0005 0.0010 0.0002 0.0196 0.0098 0.0013 -0.0043
26 O :fxzz -0.0010 0.0010 0.0005 0.0187 0.0069 0.0013 -0.0020
27 O :fxxx -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981
28 O :fxyy -0.0046 0.0236 0.0137 0.5044 0.2446 0.0490 -0.0981
29 O :fxzz -0.0085 0.0229 0.0170 0.5080 0.2508 0.0522 -0.1091
Orbital 8 9 10 11
1 C :px 0.0101 0.0748 1.0318 0.0000
2 C :px -0.1778 0.0348 -2.5408 -0.0000
3 C :px 0.8418 0.0551 11.7492 -0.0000
4 C :px -0.0403 0.4339 -1.3382 -0.0000
5 C :dxz -0.9306 0.5349 -0.0249 -0.0000
6 C :dxz 5.6578 -3.3151 0.1895 0.0000
7 C :dxz -0.9354 0.9064 -0.0539 0.0000
8 C :fxxx -0.0065 0.0015 -0.0963 0.0173
9 C :fxyy -0.0065 0.0015 -0.0963 -0.0519
10 C :fxzz -0.0027 -0.0334 -0.1012 0.0000
11 C :fxxx -0.0869 -0.0944 -1.6991 0.1811
12 C :fxyy -0.0869 -0.0944 -1.6991 -0.5433
13 C :fxzz -0.1398 0.1943 -1.6668 0.0000
14 C :g500 -0.4797 0.2721 -0.0139 0.0226
15 C :g500 -0.4797 0.2721 -0.0139 -0.0678
16 C :g500 -0.4813 0.2726 -0.0160 -0.0000
17 O :px -0.3041 -0.5508 0.0625 0.0000
18 O :px -1.6489 -3.4025 0.4262 -0.0000
19 O :px 6.1147 12.5256 -1.5391 -0.0000
20 O :px -0.5277 -1.7256 0.2335 -0.0000
21 O :dxz 0.0351 -0.0043 -0.0063 0.0000
22 O :dxz -0.1124 0.0477 0.0375 -0.0000
23 O :dxz 0.4828 0.2510 -0.0474 0.0000
24 O :fxxx -0.0251 -0.0542 0.0044 -0.0054
25 O :fxyy -0.0251 -0.0542 0.0044 0.0162
26 O :fxzz -0.0297 -0.0478 0.0051 0.0000
27 O :fxxx -0.7068 -1.4255 0.1672 -0.0727
28 O :fxyy -0.7068 -1.4255 0.1672 0.2181
29 O :fxzz -0.6735 -1.4724 0.1519 0.0000
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2780 -0.8073 -0.5333 0.1129 0.0479 -1.2290 -0.0521
2 C :py -0.0034 -0.0672 1.0279 0.1230 -0.0863 -2.8849 0.5136
3 C :py 0.0363 0.3477 -4.7399 -0.5998 0.3945 12.2292 -2.0723
4 C :py -0.0169 -0.3373 2.0131 -0.3294 -0.6864 -1.3151 -0.0141
5 C :dyz -0.0030 0.0055 -0.0182 0.1557 -0.3748 0.0118 -0.4305
6 C :dyz -0.0126 -0.0214 0.0839 -0.7873 1.9218 -0.0764 2.5764
7 C :dyz -0.0302 0.0263 -0.0413 0.4453 -1.4897 0.0038 -1.0890
8 C :fxxy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132
9 C :fyyy -0.0005 -0.0029 0.0263 0.0035 -0.0023 -0.0655 0.0132
10 C :fyzz -0.0008 -0.0015 0.0270 0.0076 0.0013 -0.0613 -0.0004
11 C :fxxy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854
12 C :fyyy -0.0034 -0.0391 0.4860 0.0698 -0.0351 -1.3152 0.1854
13 C :fyzz -0.0097 -0.0333 0.4872 0.0543 -0.0525 -1.3290 0.3633
14 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132
15 C :g500 0.0001 0.0025 -0.0083 0.0745 -0.1770 0.0072 -0.2132
16 C :g500 -0.0006 0.0024 -0.0085 0.0744 -0.1781 0.0067 -0.2252
17 O :py -0.8652 0.3766 -0.0182 -0.6602 -0.1464 -0.1360 -0.1879
18 O :py -0.0033 0.0530 -0.0396 1.1946 0.5909 0.1306 -0.2277
19 O :py 0.0454 -0.2102 0.1420 -4.5705 -2.2437 -0.4999 0.8239
20 O :py -0.0615 0.1634 -0.1532 1.7681 1.5287 0.2454 0.5934
21 O :dyz 0.0021 0.0006 0.0025 0.0004 0.0065 -0.0038 -0.0573
22 O :dyz 0.0033 0.0037 -0.0059 0.0005 0.0062 0.0060 0.1395
23 O :dyz 0.0177 0.0081 0.0060 0.0089 -0.0237 -0.0029 -1.0182
24 O :fxxy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043
25 O :fyyy -0.0005 0.0010 -0.0002 0.0196 0.0098 0.0013 -0.0043
26 O :fyzz -0.0010 0.0010 -0.0005 0.0187 0.0069 0.0013 -0.0020
27 O :fxxy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981
28 O :fyyy -0.0046 0.0236 -0.0137 0.5044 0.2446 0.0490 -0.0981
29 O :fyzz -0.0085 0.0229 -0.0170 0.5080 0.2508 0.0522 -0.1091
Orbital 8 9 10 11
1 C :py 0.0101 0.0748 1.0318 0.0000
2 C :py -0.1778 0.0348 -2.5408 -0.0000
3 C :py 0.8418 0.0551 11.7492 -0.0000
4 C :py -0.0403 0.4339 -1.3382 0.0000
5 C :dyz -0.9306 0.5349 -0.0249 0.0000
6 C :dyz 5.6578 -3.3151 0.1895 0.0000
7 C :dyz -0.9354 0.9064 -0.0539 -0.0000
8 C :fxxy -0.0065 0.0015 -0.0963 -0.0519
9 C :fyyy -0.0065 0.0015 -0.0963 0.0173
10 C :fyzz -0.0027 -0.0334 -0.1012 0.0000
11 C :fxxy -0.0869 -0.0944 -1.6991 -0.5433
12 C :fyyy -0.0869 -0.0944 -1.6991 0.1811
13 C :fyzz -0.1398 0.1943 -1.6668 0.0000
14 C :g500 -0.4797 0.2721 -0.0139 -0.0678
15 C :g500 -0.4797 0.2721 -0.0139 0.0226
16 C :g500 -0.4813 0.2726 -0.0160 -0.0000
17 O :py -0.3041 -0.5508 0.0625 0.0000
18 O :py -1.6489 -3.4025 0.4262 -0.0000
19 O :py 6.1147 12.5256 -1.5391 0.0000
20 O :py -0.5277 -1.7256 0.2335 -0.0000
21 O :dyz 0.0351 -0.0043 -0.0063 -0.0000
22 O :dyz -0.1124 0.0477 0.0375 0.0000
23 O :dyz 0.4828 0.2510 -0.0474 0.0000
24 O :fxxy -0.0251 -0.0542 0.0044 0.0162
25 O :fyyy -0.0251 -0.0542 0.0044 -0.0054
26 O :fyzz -0.0297 -0.0478 0.0051 0.0000
27 O :fxxy -0.7068 -1.4255 0.1672 0.2181
28 O :fyyy -0.7068 -1.4255 0.1672 -0.0727
29 O :fyzz -0.6735 -1.4724 0.1519 -0.0000
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3992 -0.0267 -1.1487 0.1399 -0.7764 2.5632 0.2581
2 C :dxy 2.0594 0.1168 6.9435 -0.8360 3.4783 -11.6434 -1.1815
3 C :dxy -1.3006 -0.2503 -1.2357 0.2309 -0.3832 1.0201 0.2189
4 C :fxyz -0.0007 -0.0250 -0.0085 -0.1030 0.0005 0.0023 0.0144
5 C :fxyz -0.0004 0.2096 0.0953 1.0314 -0.2541 -0.0927 0.1061
6 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267
7 C :g500 -0.1920 -0.0108 -0.5917 0.0717 -0.3888 1.2186 0.1267
8 C :g500 -0.1910 -0.0076 -0.5945 0.0685 -0.2631 1.2717 0.0752
9 O :dxy -0.0070 0.0814 -0.0026 -0.0176 -0.0153 0.0059 0.0117
10 O :dxy 0.0182 -0.2577 0.0171 0.0300 0.1764 -0.0643 0.9953
11 O :dxy -0.0430 1.0162 0.0368 -0.4321 -0.0153 0.0282 -0.7683
12 O :fxyz 0.0014 0.0000 0.0034 0.0079 0.0848 0.0308 -0.0089
13 O :fxyz -0.0030 -0.0072 -0.0288 -0.0784 -0.9556 -0.3549 0.0901
14 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338
15 O :g500 -0.0019 0.0160 -0.0016 -0.0000 -0.0043 0.0014 0.0338
16 O :g500 -0.0024 0.0164 -0.0012 0.0002 -0.0013 0.0018 0.0364
Orbital 8 9 10
1 C :dxy -0.0000 -0.0313 -0.0135
2 C :dxy 0.0000 0.1400 0.1395
3 C :dxy -0.0000 0.0461 -0.0495
4 C :fxyz -0.0000 0.1062 1.1861
5 C :fxyz 0.0000 0.0540 -0.5992
6 C :g500 -0.2887 -0.1224 -0.0036
7 C :g500 0.2887 -0.1224 -0.0036
8 C :g500 -0.0000 0.6291 -0.0835
9 O :dxy -0.0000 -0.0059 -0.0275
10 O :dxy 0.0000 0.1112 0.0617
11 O :dxy 0.0000 -0.1773 0.1352
13 O :fxyz 0.0000 0.3167 -0.1255
14 O :g500 -0.0012 -0.0053 -0.0119
15 O :g500 0.0012 -0.0053 -0.0119
16 O :g500 0.0000 0.0365 -0.0276
Total CPU time used in SIRIUS : 2.84 seconds
Total wall time used in SIRIUS : 1.01 seconds
Date and time (Linux) : Sat Jan 25 18:01:04 2020
Host name : nazare054.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 -20.6318
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5329
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 : -112.9368830580439607
Iter. 1: Coupled cluster CC2 energy : -112.9295471753167135
Iter. 2: Coupled cluster CC2 energy : -112.9731533654581597
Iter. 3: Coupled cluster CC2 energy : -113.0388375778713765
Iter. 4: Coupled cluster CC2 energy : -113.0729496484253360
Iter. 5: Coupled cluster CC2 energy : -113.0386294433860144
Iter. 6: Coupled cluster CC2 energy : -113.0589698709199382
Iter. 7: Coupled cluster CC2 energy : -113.0620243061332104
Iter. 8: Coupled cluster CC2 energy : -113.0642872579750104
Iter. 9: Coupled cluster CC2 energy : -113.0639166328107450
Iter. 10: Coupled cluster CC2 energy : -113.0638501615268012
Iter. 11: Coupled cluster CC2 energy : -113.0637188928737089
Iter. 12: Coupled cluster CC2 energy : -113.0635734376625692
Iter. 13: Coupled cluster CC2 energy : -113.0635765695606239
Iter. 14: Coupled cluster CC2 energy : -113.0635674443110616
Iter. 15: Coupled cluster CC2 energy : -113.0635655615325987
Iter. 16: Coupled cluster CC2 energy : -113.0635652549069334
Iter. 17: Coupled cluster CC2 energy : -113.0635651416818490
Iter. 18: Coupled cluster CC2 energy : -113.0635652425129081
Iter. 19: Coupled cluster CC2 energy : -113.0635652085014584
Iter. 20: Coupled cluster CC2 energy : -113.0635652236278190
Iter. 21: Coupled cluster CC2 energy : -113.0635652325905909
CC2 energy converged to within 0.10D-07 is -113.063565232591
Final 2-norm of the CC vector function: 4.73834791D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4809900733
Total MP2 energy: -112.9368830580
Total CC2 energy: -113.0635652326
+--------------------------------------------+
! 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 1 roots.
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1913007691 5.2055587271
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.872264463510206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.4633 %
Double Excitation Contribution : 20.5367 %
||T1||/||T2|| : 1.9671
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 | | 0.597449 |
| 3 3 | 1 1 | 197 | | 0.597677 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.165736 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.278677 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.165803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9202
Printed all single excitations greater than 0.178284
Printed all double excitations greater than 0.090635
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no.166
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390704735 3.7843000876
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.924494759056387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8510 %
Double Excitation Contribution (+/-): 2.2953 % / 0.8537 %
||T1||/||T2|| : 5.5458
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 | | 0.677103 |
| 3 3 | 1 1 | 197 | | 0.677202 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.120570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035491
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2144088421 5.8343613815
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.849156390451427
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4068 %
Double Excitation Contribution : 10.5932 %
||T1||/||T2|| : 2.9052
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 | | 0.921832 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.120588 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.088493 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.069748 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.100147 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.142729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065095
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1760604190 4.7908477047
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.887504813621291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3027 %
Double Excitation Contribution (+/-): 0.7696 % / 1.9277 %
||T1||/||T2|| : 6.0061
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 | | -0.230769 |
| 2 1 | 1 3 | 63 | | 0.933190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.047893 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.062534 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.036819 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.046940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032847
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2144088421 5.8343613815
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.849156390451441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4068 %
Double Excitation Contribution : 10.5932 %
||T1||/||T2|| : 2.9052
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 | | 0.921832 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.142729 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.100147 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.069748 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.120588 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.088493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.189110
Printed all double excitations greater than 0.065095
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 63
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1760604190 4.7908477047
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.887504813621305
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3027 %
Double Excitation Contribution (+/-): 0.7696 % / 1.9277 %
||T1||/||T2|| : 6.0061
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 | | -0.230769 |
| 3 1 | 1 3 | 63 | | 0.933190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.046940 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.036819 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.062534 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.047893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032847
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1853371806 5.0432812291
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.878228052012801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.3594 %
Double Excitation Contribution : 14.6406 %
||T1||/||T2|| : 2.4146
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 | | -0.638385 |
| 3 2 | 1 1 | 49 | | 0.638489 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.151133 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.151107 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.151134 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.151108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.184780
Printed all double excitations greater than 0.076526
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 1 roots.
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1647763639 4.4837929464
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.898788868704841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1457 %
Double Excitation Contribution (+/-): 0.5578 % / 3.2964 %
||T1||/||T2|| : 4.9945
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 | | 0.677449 |
| 3 2 | 1 1 | 49 | | 0.677423 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.073215 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.067034 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.067032 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.073214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.196108
Printed all double excitations greater than 0.039265
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 : -113.0635652325905909
Iter. 1: Coupled cluster CCSD energy : -112.7860601405524221
Iter. 2: Coupled cluster CCSD energy : -112.9081477972579819
Iter. 3: Coupled cluster CCSD energy : -112.9381237287503978
Iter. 4: Coupled cluster CCSD energy : -112.9330267501370741
Iter. 5: Coupled cluster CCSD energy : -112.9277488682059385
Iter. 6: Coupled cluster CCSD energy : -112.9259233454151712
Iter. 7: Coupled cluster CCSD energy : -112.9249977803707878
Iter. 8: Coupled cluster CCSD energy : -112.9248760589651255
Iter. 9: Coupled cluster CCSD energy : -112.9248380062865067
Iter. 10: Coupled cluster CCSD energy : -112.9248595298472253
Iter. 11: Coupled cluster CCSD energy : -112.9248397835439732
Iter. 12: Coupled cluster CCSD energy : -112.9248401798358401
Iter. 13: Coupled cluster CCSD energy : -112.9248395447012996
Iter. 14: Coupled cluster CCSD energy : -112.9248392489828348
Iter. 15: Coupled cluster CCSD energy : -112.9248396202222153
Iter. 16: Coupled cluster CCSD energy : -112.9248400680793623
Iter. 17: Coupled cluster CCSD energy : -112.9248400196560453
Iter. 18: Coupled cluster CCSD energy : -112.9248400834486574
Iter. 19: Coupled cluster CCSD energy : -112.9248400774937551
CCSD energy converged to within 0.10D-07 is -112.924840077494
Final 2-norm of the CC vector function: 2.09541312D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4809900733
Total RSTAR energy: -113.0635652326
Total CCSD energy: -112.9248400775
+--------------------------------------------+
! 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 1 roots.
Vector nr. 1 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 0.1053805081 2.8675494929
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.819459569441094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3838 %
Double Excitation Contribution : 9.6162 %
||T1||/||T2|| : 3.0658
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 | | 0.659503 |
| 3 3 | 1 1 | 197 | | -0.659495 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.148624 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.148623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.190141
Printed all double excitations greater than 0.062020
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 1 roots.
Vector nr. 2 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 0.0616267562 1.6769493409
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.863213321280071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9199 %
Double Excitation Contribution (+/-): 1.0643 % / 1.0158 %
||T1||/||T2|| : 6.8612
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 | | 0.681748 |
| 3 3 | 1 1 | 197 | | 0.681808 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.029557 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.031427 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.029559 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.031430 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.071085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197909
Printed all double excitations greater than 0.028845
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 3 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 0.1478397553 4.0229243833
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.777000322183213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7956 %
Double Excitation Contribution : 8.2044 %
||T1||/||T2|| : 3.3449
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 | | 0.934409 |
| 2 1 | 2 3 | 64 | | -0.192887 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083878 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.068361 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.144033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 4 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 0.1090860203 2.9683816103
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.815754057192706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2543 %
Double Excitation Contribution (+/-): 0.2733 % / 1.4724 %
||T1||/||T2|| : 7.5023
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 | | 0.950421 |
| 2 1 | 2 3 | 64 | | -0.203797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.030926 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.037347 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.055483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 5 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 0.1478397553 4.0229243833
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.777000322183227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7956 %
Double Excitation Contribution : 8.2044 %
||T1||/||T2|| : 3.3449
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 | | 0.934409 |
| 3 1 | 2 3 | 64 | | 0.192887 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.144033 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.068361 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.083878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.191620
Printed all double excitations greater than 0.057287
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 6 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 0.1090860203 2.9683816103
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.815754057192720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2543 %
Double Excitation Contribution (+/-): 0.2733 % / 1.4724 %
||T1||/||T2|| : 7.5023
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 | | 0.950421 |
| 3 1 | 2 3 | 64 | | 0.203797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.055483 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.030926 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.037347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026425
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 1 roots.
Vector nr. 7 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 0.1026808027 2.7940867723
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.822159274830000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3194 %
Double Excitation Contribution : 10.6806 %
||T1||/||T2|| : 2.8918
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 | | -0.655655 |
| 3 2 | 1 1 | 49 | | 0.655767 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123398 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.123373 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.123396 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.123371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.189018
Printed all double excitations greater than 0.065362
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 1 roots.
Vector nr. 8 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 0.0850459788 2.3142188038
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.839794098724013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.3142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4093 %
Double Excitation Contribution (+/-): 0.3502 % / 2.2405 %
||T1||/||T2|| : 6.1318
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 | | 0.684269 |
| 3 2 | 1 1 | 49 | | 0.684249 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.033938 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.033939 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.056196 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.044499 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.044498 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.056198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032191
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 : -112.9248400774937551
Iter. 1: Coupled cluster CC3 energy : -113.0052473162255069
Iter. 2: Coupled cluster CC3 energy : -112.9965107834703701
Iter. 3: Coupled cluster CC3 energy : -113.0119594404320935
Iter. 4: Coupled cluster CC3 energy : -113.0213304082217149
Iter. 5: Coupled cluster CC3 energy : -113.0205122908311210
Iter. 6: Coupled cluster CC3 energy : -113.0208293201111331
Iter. 7: Coupled cluster CC3 energy : -113.0209467369654135
Iter. 8: Coupled cluster CC3 energy : -113.0209714055691279
Iter. 9: Coupled cluster CC3 energy : -113.0209673634239920
Iter. 10: Coupled cluster CC3 energy : -113.0209697714107762
Iter. 11: Coupled cluster CC3 energy : -113.0209716897989551
Iter. 12: Coupled cluster CC3 energy : -113.0209761886466140
Iter. 13: Coupled cluster CC3 energy : -113.0209777599834950
Iter. 14: Coupled cluster CC3 energy : -113.0209786472764080
Iter. 15: Coupled cluster CC3 energy : -113.0209787715347289
Iter. 16: Coupled cluster CC3 energy : -113.0209787426653776
Iter. 17: Coupled cluster CC3 energy : -113.0209787505023371
CC3 energy converged to within 0.10D-07 is -113.020978750502
Final 2-norm of the CC vector function: 7.83649854D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4809900733
Total RSTAR energy: -112.9248400775
Total CC3 energy: -113.0209787505
+--------------------------------------------+
! 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 1 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.105381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1509482755 4.1075115199
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.870030475022844
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7502 %
Double Excitation Contribution : 16.2498 %
||T1||/||T2|| : 2.2702
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 | | 0.634610 |
| 3 3 | 1 1 | 197 | | -0.634609 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.213464 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.103518 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.213463 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.103517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.183030
Printed all double excitations greater than 0.080622
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149930 4.079796
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149954 4.080444
Converged root to diff. -0.000024 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.871025197893204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1056 %
Double Excitation Contribution : 16.8944 %
||T1||/||T2|| : 2.2179
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 | | 0.632038 |
| 3 3 | 1 1 | 197 | | -0.632038 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.219337 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.106343 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.219336 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.106343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.182325
Printed all double excitations greater than 0.082206
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 118313
Converging for 1 roots.
Vector nr. 2 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= 0.061627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1117058735 3.0396714424
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.909272876999694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5483 %
Double Excitation Contribution (+/-): 2.2894 % / 1.1623 %
||T1||/||T2|| : 5.2888
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 | | 0.675785 |
| 3 3 | 1 1 | 197 | | 0.675815 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.119290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.196518
Printed all double excitations greater than 0.037158
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111879 3.044380
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.111881 3.044448
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.909097329009185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3134 %
Double Excitation Contribution (+/-): 2.5252 % / 1.1614 %
||T1||/||T2|| : 5.1113
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 | | 0.674885 |
| 3 3 | 1 1 | 197 | | 0.674906 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.127313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.196279
Printed all double excitations greater than 0.038401
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 3 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= 0.147840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761985209 4.7946056482
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.844780229645991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4662 %
Double Excitation Contribution : 10.5338 %
||T1||/||T2|| : 2.9143
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 | | 0.927399 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.079267 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075653 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.152102 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.095883 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.065814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189173
Printed all double excitations greater than 0.064912
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175894 4.786324
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175899 4.786461
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.845079522720411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2974 %
Double Excitation Contribution : 10.7026 %
||T1||/||T2|| : 2.8885
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 | | 0.926531 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.080326 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075762 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.154318 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.097034 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.065888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.188995
Printed all double excitations greater than 0.065430
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 4 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= 0.109086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1358384987 3.6963535789
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.885140251793615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2520 %
Double Excitation Contribution (+/-): 0.5102 % / 2.2378 %
||T1||/||T2|| : 5.9489
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 | | -0.235552 |
| 2 1 | 1 3 | 63 | | 0.936131 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.046966 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.063877 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.057475 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.046867 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033154
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135475 3.686472
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135478 3.686555
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.885500340961897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2121 %
Double Excitation Contribution (+/-): 0.5166 % / 2.2713 %
||T1||/||T2|| : 5.9051
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 | | -0.236787 |
| 2 1 | 1 3 | 63 | | 0.935691 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.047499 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.064514 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.058324 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.047259 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197192
Printed all double excitations greater than 0.033394
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 55432
Converging for 1 roots.
Vector nr. 5 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= 0.147840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1761985209 4.7946056482
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.844780229645991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4662 %
Double Excitation Contribution : 10.5338 %
||T1||/||T2|| : 2.9143
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 | | 0.927399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.095883 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.152102 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075653 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.079267 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.065814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.189173
Printed all double excitations greater than 0.064912
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.176199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175894 4.786324
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.175894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.175899 4.786461
Converged root to diff. -0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.845079522720411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2974 %
Double Excitation Contribution : 10.7026 %
||T1||/||T2|| : 2.8885
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 | | 0.926531 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.097034 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.154318 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.075762 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.080326 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.065888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.188995
Printed all double excitations greater than 0.065430
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 110700
Converging for 1 roots.
Vector nr. 6 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= 0.109086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1358384987 3.6963535789
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.885140251793615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2520 %
Double Excitation Contribution (+/-): 0.5102 % / 2.2378 %
||T1||/||T2|| : 5.9489
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 | | -0.235552 |
| 3 1 | 1 3 | 63 | | 0.936131 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.057475 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.063877 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035794 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.046966 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.046867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033154
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135475 3.686472
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135478 3.686555
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.885500340961897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2121 %
Double Excitation Contribution (+/-): 0.5166 % / 2.2713 %
||T1||/||T2|| : 5.9051
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 | | -0.236787 |
| 3 1 | 1 3 | 63 | | 0.935691 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058324 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.064514 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036342 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.047499 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.047259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.197192
Printed all double excitations greater than 0.033394
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 51976
Converging for 1 roots.
Vector nr. 7 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= 0.102681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486016214 4.0436558135
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.872377129124231
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9053 %
Double Excitation Contribution : 20.0947 %
||T1||/||T2|| : 1.9941
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 | | -0.619869 |
| 3 2 | 1 1 | 49 | | 0.619969 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.186159 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.186125 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.186158 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.186125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.178780
Printed all double excitations greater than 0.089654
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147875 4.023885
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147897 4.024481
Converged root to diff. -0.000022 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.873081808771431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9022 %
Double Excitation Contribution : 21.0978 %
||T1||/||T2|| : 1.9339
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 | | -0.615853 |
| 3 2 | 1 1 | 49 | | 0.615949 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.192112 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.192077 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.192110 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.192077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.177654
Printed all double excitations greater than 0.091865
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 103842
Converging for 1 roots.
Vector nr. 8 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= 0.085046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1343527458 3.6559241848
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.886626004734339
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1655 %
Double Excitation Contribution (+/-): 0.3282 % / 4.5063 %
||T1||/||T2|| : 4.4368
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 | | 0.676156 |
| 3 2 | 1 1 | 49 | | 0.676140 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.092531 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.072096 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.072094 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.092533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195106
Printed all double excitations greater than 0.043975
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134057 3.647889
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134057
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134054 3.647790
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.886924915303780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8330 %
Double Excitation Contribution (+/-): 0.3281 % / 4.8388 %
||T1||/||T2|| : 4.2841
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 | | 0.674864 |
| 3 2 | 1 1 | 49 | | 0.674850 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.096761 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.076301 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.076299 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.096763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.194765
Printed all double excitations greater than 0.045462
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4809900733
Total MP2 energy: -112.9368830580
Total CC2 energy: -113.0635652326
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1913008 | 5.20556 | 41985.665 | 79.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1390705 | 3.78430 | 30522.441 | 96.85 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2144088 | 5.83436 | 47057.301 | 89.41 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1760604 | 4.79085 | 38640.795 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2144088 | 5.83436 | 47057.301 | 89.41 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1760604 | 4.79085 | 38640.795 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1853372 | 5.04328 | 40676.809 | 85.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1647764 | 4.48379 | 36164.231 | 96.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8722644635
1 ^3A1 -112.9244947591
1 ^1B1 -112.8491563905
1 ^3B1 -112.8875048136
1 ^1B2 -112.8491563905
1 ^3B2 -112.8875048136
1 ^1A2 -112.8782280520
1 ^3A2 -112.8987888687
Total SCF energy: -112.4809900733
Total RSTAR energy: -113.0635652326
Total CCSD energy: -112.9248400775
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1053805 | 2.86755 | 23128.348 | 90.38 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0616268 | 1.67695 | 13525.509 | 97.92 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1478398 | 4.02292 | 32447.075 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1090860 | 2.96838 | 23941.614 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1478398 | 4.02292 | 32447.075 | 91.80 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1090860 | 2.96838 | 23941.614 | 98.25 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1026808 | 2.79409 | 22535.831 | 89.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0850460 | 2.31422 | 18665.435 | 97.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8194595694
1 ^3A1 -112.8632133213
1 ^1B1 -112.7770003222
1 ^3B1 -112.8157540572
1 ^1B2 -112.7770003222
1 ^3B2 -112.8157540572
1 ^1A2 -112.8221592748
1 ^3A2 -112.8397940987
Total SCF energy: -112.4809900733
Total RSTAR energy: -112.9248400775
Total CC3 energy: -113.0209787505
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1499536 | 4.08044 | 32911.000 | 83.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1118814 | 3.04445 | 24555.134 | 96.31 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1758992 | 4.78646 | 38605.418 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1354784 | 3.68656 | 29734.074 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1758992 | 4.78646 | 38605.418 | 89.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1354784 | 3.68656 | 29734.074 | 97.21 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1478969 | 4.02448 | 32459.626 | 78.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1340538 | 3.64779 | 29421.416 | 94.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8710251979
1 ^3A1 -112.9090973290
1 ^1B1 -112.8450795227
1 ^3B1 -112.8855003410
1 ^1B2 -112.8450795227
1 ^3B2 -112.8855003410
1 ^1A2 -112.8730818088
1 ^3A2 -112.8869249153
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 13383.257 3368.547
Date and time (Linux) : Sat Jan 25 18:57:13 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 43 minutes 11 seconds
Total wall time used in DALTON: 56 minutes 11 seconds
Date and time (Linux) : Sat Jan 25 18:57:13 2020
Host name : nazare054.cluster
Reference in New Issue Copy Permalink