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Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : 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 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 1.41454261 Isotope 1
6 : 0.00000000 0.00000000 -1.88545739 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 -1.8854573947
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 20.908081 0.000000 1.000000 0.000000
IC 20.908081 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 24171.47 MHz ( 0.806273 cm-1)
@ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 11673104 ( 24.0% )
HERMIT - Megabytes written: 133.668
Time used in TWOINT is 4.30 seconds
Total CPU time used in HERMIT: 4.59 seconds
Total wall time used in HERMIT: 1.16 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
-20.681446 -11.339105 -1.351310 -0.799255 -0.539995
-0.293788
Huckel EWMO eigenvalues for symmetry : 2
-0.641560 -0.381540
Huckel EWMO eigenvalues for symmetry : 3
-0.641560 -0.381540
**********************************************************************
*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 -112.141295897 2.37D+00 -1.12D+02 5 1 1 0
Virial theorem: -V/T = 1.991209
@ MULPOP C 1.15; O -1.15;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -111.821082604 3.52D+00 3.20D-01 5 1 1 0
Virial theorem: -V/T = 2.026516
@ MULPOP C -0.74; O 0.74;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -112.417069186 6.04D-01 -5.96D-01 5 1 1 0
Virial theorem: -V/T = 2.012969
@ MULPOP C 0.21; O -0.21;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -112.443023306 1.09D-01 -2.60D-02 5 1 1 0
Virial theorem: -V/T = 2.008487
@ MULPOP C 0.45; O -0.45;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -112.446527713 9.74D-02 -3.50D-03 5 1 1 0
Virial theorem: -V/T = 2.008368
@ MULPOP C 0.46; O -0.46;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.452097547 5.22D-02 -5.57D-03 5 1 1 0
Virial theorem: -V/T = 2.008249
@ MULPOP C 0.45; O -0.45;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -112.454298122 1.68D-02 -2.20D-03 5 1 1 0
Virial theorem: -V/T = 2.007597
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 8 -112.454531086 7.85D-03 -2.33D-04 5 1 1 0
Virial theorem: -V/T = 2.007343
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 9 -112.454532228 5.45D-03 -1.14D-06 5 1 1 0
Virial theorem: -V/T = 2.007336
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 10 -112.454536350 1.15D-03 -4.12D-06 5 1 1 0
Virial theorem: -V/T = 2.007308
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 11 -112.454536492 3.44D-04 -1.42D-07 5 1 1 0
Virial theorem: -V/T = 2.007310
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 12 -112.454536508 3.82D-05 -1.61D-08 5 1 1 0
Virial theorem: -V/T = 2.007311
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 13 -112.454536509 3.43D-06 -2.16D-10 5 1 1 0
Virial theorem: -V/T = 2.007311
@ MULPOP C 0.45; O -0.45;
-----------------------------------------------------------------------------
@ 14 -112.454536509 3.99D-07 -2.16D-12 5 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -112.454536508519 3.99D-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 -20.62455974 -11.53388580 -1.22996536 -0.81188981 -0.49304738
0.13855742 0.18051769 0.29065568 0.48016498 0.53955767
0.70879700 0.77825583 0.84303422 1.14513785 1.27887674
1.57302040 1.67268766 1.86435765 1.91213750 1.93004846
2.03563491 2.21705861 2.40243463 3.22053615 3.50643440
2 B1 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638
0.94786984 1.44954863 1.72969191 1.81283289 1.96356425
2.22640168 2.35697238 3.47632651 3.63519822 3.91412786
4.15675281 4.48691677 4.99539473 5.63177059 6.07776311
6.12277250
3 B2 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638
0.94786984 1.44954863 1.72969191 1.81283289 1.96356425
2.22640168 2.35697238 3.47632651 3.63519822 3.91412786
4.15675281 4.48691677 4.99539473 5.63177059 6.07776311
6.12277250
4 A2 0.53955767 1.27887674 1.67268766 1.91213750 3.50643440
3.73927357 4.19076497 4.96061628 5.14084885 6.16798165
7.30882305 9.38771995 9.40298663 11.56125652 12.17576937
21.36732467
E(LUMO) : -0.02150692 au (symmetry 3)
- E(HOMO) : -0.47733258 au (symmetry 3)
------------------------------------------
gap : 0.45582566 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 2.919 1.036
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.454536508519
@ Nuclear repulsion: 14.545454545455
@ Electronic energy: -126.999991053974
@ Final gradient norm: 0.000000399286
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 -0.0033 0.0036 0.0025 0.0023 0.0115
2 C :s 0.0002 0.0048 0.2197 -0.9632 0.1674 -0.3580 -0.2211
3 C :s 0.0005 0.0062 -0.0069 -0.0146 -0.0143 -0.2927 -1.3121
4 C :s -0.0015 -0.0152 0.0022 -0.0323 0.0137 -0.0848 -0.1779
5 C :s -0.0000 -0.0054 -0.0191 0.1087 0.1209 0.6456 6.0700
6 C :pz 0.0001 0.0140 0.1179 0.0776 -0.7632 -0.4856 0.2905
7 C :pz 0.0003 -0.0078 0.0061 -0.0069 0.0055 -0.1853 -0.1562
8 C :pz -0.0017 -0.0081 -0.0325 0.0030 0.0058 0.8362 0.7854
9 C :pz -0.0000 -0.0034 -0.0165 0.0021 0.0716 -1.1149 0.1689
10 C :dxx -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226
11 C :dyy -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226
12 C :dzz 0.0001 -0.0015 0.0015 -0.0043 -0.0003 -0.0025 0.0205
13 C :dxx 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749
14 C :dyy 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749
15 C :dzz -0.0006 0.0072 0.0059 0.0100 -0.0222 0.0129 -0.2928
16 C :dxx 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170
17 C :dyy 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170
18 C :dzz -0.0002 0.0016 0.0025 -0.0071 -0.0163 -0.2737 -0.8750
22 C :fxxz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755
23 C :fyyz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755
24 C :fzzz 0.0000 0.0006 0.0044 -0.0011 0.0014 -0.0996 -0.0711
26 C :g500 -0.0001 -0.0006 0.0010 -0.0018 -0.0003 0.0064 0.0115
27 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111
29 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111
31 O :s 1.0016 0.0000 -0.0068 -0.0001 0.0025 0.0082 -0.0076
32 O :s 0.0053 0.0003 0.9072 0.2885 0.1669 0.2420 -0.1753
33 O :s 0.0004 -0.0000 0.0053 0.0056 -0.0034 -0.0790 0.0821
34 O :s -0.0033 -0.0003 -0.0099 -0.0011 -0.0027 -0.2163 0.2043
35 O :s -0.0020 -0.0002 -0.0054 0.0400 0.1119 1.3979 -1.2732
36 O :pz -0.0086 0.0001 -0.0282 0.2109 0.5522 -0.5609 0.1315
37 O :pz 0.0056 -0.0013 0.0029 -0.0041 0.0017 -0.1043 0.1350
38 O :pz 0.0017 0.0036 -0.0170 -0.0000 -0.0325 0.4334 -0.5472
39 O :pz 0.0018 0.0002 0.0032 -0.0083 0.0313 -0.6718 0.4608
46 O :dxx 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092
47 O :dyy 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092
48 O :dzz 0.0007 -0.0006 0.0049 -0.0076 -0.0223 -0.0707 0.0732
52 O :fxxz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568
53 O :fyyz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568
54 O :fzzz 0.0001 -0.0003 0.0006 0.0013 0.0069 -0.0531 0.0657
Orbital 8 9 10 11 12 13 14
1 C :s -0.0008 -0.0100 0.0000 -0.0276 0.0583 0.0221 0.0244
2 C :s -0.1940 -0.0352 0.0000 -0.2541 0.8197 0.2626 0.2264
3 C :s -0.1971 -0.1674 0.0000 0.5678 -3.1970 -1.0749 -1.2196
4 C :s -0.3943 0.9689 -0.0000 -0.2619 2.7065 1.6829 1.4341
5 C :s 2.2381 -0.3729 -0.0000 1.0752 8.4195 -0.7097 0.0062
6 C :pz -0.6303 -0.0123 0.0000 -0.0632 -0.0816 -0.8116 0.7686
7 C :pz 0.7576 -0.5553 -0.0000 -0.7663 -0.2400 -1.1077 3.9005
8 C :pz -3.4245 2.4728 -0.0000 3.7095 1.2167 4.7541 -16.1525
9 C :pz 2.4731 -0.1176 -0.0000 1.0821 1.0945 -2.2105 -0.0462
10 C :dxx -0.0119 -0.0152 -0.1998 0.0310 0.0131 0.1091 0.1088
11 C :dyy -0.0119 -0.0152 0.1998 0.0310 0.0131 0.1091 0.1088
12 C :dzz 0.0210 0.0578 -0.0000 -0.0612 0.1144 -0.1655 -0.2191
13 C :dxx 0.0368 0.0676 1.0315 -0.0666 -0.4762 -0.6994 -0.7555
14 C :dyy 0.0368 0.0676 -1.0315 -0.0666 -0.4762 -0.6994 -0.7555
15 C :dzz -0.1534 -0.3150 0.0000 0.3704 -1.0063 0.7159 0.9962
16 C :dxx -0.2764 -0.0679 -0.6512 0.3977 -2.0946 -0.0331 -0.2158
17 C :dyy -0.2764 -0.0679 0.6512 0.3977 -2.0946 -0.0331 -0.2158
18 C :dzz 0.0183 0.6665 -0.0000 0.5531 -1.3522 -1.5967 -1.9830
19 C :fxxz 0.0199 -0.0071 -0.0004 -0.0156 -0.0060 -0.0324 0.0760
20 C :fyyz 0.0199 -0.0071 0.0004 -0.0156 -0.0060 -0.0324 0.0760
21 C :fzzz 0.0172 -0.0155 -0.0000 -0.0227 -0.0094 -0.0238 0.0709
22 C :fxxz 0.3487 -0.2542 0.0002 -0.3502 -0.1197 -0.5252 1.6589
23 C :fyyz 0.3487 -0.2542 -0.0002 -0.3502 -0.1197 -0.5252 1.6589
24 C :fzzz 0.3763 -0.1732 0.0000 -0.3046 -0.0956 -0.5657 1.7122
25 C :g500 -0.0060 -0.0086 -0.0962 0.0156 -0.0046 0.0473 0.0492
26 C :g500 -0.0121 -0.0173 -0.0000 0.0313 -0.0091 0.0946 0.0985
27 C :g500 0.0030 0.0134 -0.0955 -0.0154 0.0365 -0.0316 -0.0570
28 C :g500 -0.0060 -0.0086 0.0962 0.0156 -0.0046 0.0473 0.0492
29 C :g500 0.0030 0.0134 0.0955 -0.0154 0.0365 -0.0316 -0.0570
30 C :g500 0.0115 0.0301 -0.0000 -0.0245 0.0443 -0.0815 -0.1038
31 O :s -0.0237 0.0715 -0.0000 -0.0959 -0.0491 0.0484 0.0208
32 O :s -0.0667 0.0421 -0.0000 -0.1212 -0.0508 0.1370 0.1155
33 O :s 0.2691 -0.7557 0.0000 1.0805 0.5960 -0.5616 -0.1667
34 O :s 0.4580 0.0271 -0.0000 1.5368 0.9515 -1.0529 -0.8934
35 O :s -2.9575 1.9807 0.0000 -8.9142 -5.4092 6.4459 5.5446
36 O :pz -0.3839 -0.3642 -0.0000 -0.3861 0.0334 -0.2990 -0.3042
37 O :pz 0.0858 0.4782 0.0000 0.8419 0.0896 0.3294 0.5339
38 O :pz -0.3630 -2.0742 -0.0000 -3.2687 -0.4105 -1.1832 -2.0116
39 O :pz 0.5133 1.8277 0.0000 3.1858 0.8954 -1.0159 -1.7649
40 O :dxx 0.0101 -0.0270 -0.0033 0.0374 0.0186 -0.0180 -0.0049
41 O :dyy 0.0101 -0.0270 0.0033 0.0374 0.0186 -0.0180 -0.0049
42 O :dzz 0.0065 -0.0260 0.0000 0.0386 0.0234 -0.0212 -0.0154
43 O :dxx 0.0183 -0.0589 0.0085 0.0673 0.0428 -0.0368 -0.0147
44 O :dyy 0.0183 -0.0589 -0.0085 0.0673 0.0428 -0.0368 -0.0147
45 O :dzz 0.0229 -0.0476 0.0000 0.0914 0.0384 -0.0427 0.0131
46 O :dxx 0.2963 -0.4790 -0.0205 1.0984 0.6122 -0.6194 -0.3268
47 O :dyy 0.2963 -0.4790 0.0205 1.0984 0.6122 -0.6194 -0.3268
48 O :dzz 0.2099 -0.6980 0.0000 0.9484 0.5456 -0.5119 -0.2831
49 O :fxxz 0.0024 0.0162 0.0007 0.0152 0.0045 0.0019 0.0051
50 O :fyyz 0.0024 0.0162 -0.0007 0.0152 0.0045 0.0019 0.0051
51 O :fzzz 0.0008 0.0115 0.0000 0.0118 0.0009 0.0040 0.0035
52 O :fxxz 0.0308 0.2310 -0.0016 0.3444 0.0377 0.1269 0.1830
53 O :fyyz 0.0308 0.2310 0.0016 0.3444 0.0377 0.1269 0.1830
54 O :fzzz 0.0460 0.2503 0.0000 0.3590 0.0537 0.1174 0.2164
55 O :g500 0.0033 -0.0098 -0.0009 0.0118 0.0062 -0.0059 -0.0003
56 O :g500 0.0065 -0.0195 0.0000 0.0237 0.0124 -0.0118 -0.0005
57 O :g500 0.0062 -0.0148 -0.0010 0.0267 0.0151 -0.0140 -0.0085
58 O :g500 0.0033 -0.0098 0.0009 0.0118 0.0062 -0.0059 -0.0003
59 O :g500 0.0062 -0.0148 0.0010 0.0267 0.0151 -0.0140 -0.0085
60 O :g500 0.0022 -0.0064 0.0000 0.0141 0.0083 -0.0081 -0.0091
Orbital 15
13 C :dxx -0.0147
14 C :dyy 0.0147
16 C :dxx 0.1085
17 C :dyy -0.1085
19 C :fxxz 0.0127
20 C :fyyz -0.0127
22 C :fxxz -0.1042
23 C :fyyz 0.1042
40 O :dxx -0.0410
41 O :dyy 0.0410
43 O :dxx 0.1303
44 O :dyy -0.1303
46 O :dxx -0.5092
47 O :dyy 0.5092
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273
2 C :px -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245
3 C :px 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055
4 C :px -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063
5 C :dxz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058
6 C :dxz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108
7 C :dxz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184
8 C :fxxx -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
9 C :fxyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
10 C :fxzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019
11 C :fxxx -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
12 C :fxyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
13 C :fxzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864
14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104
17 O :px -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858
18 O :px -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255
19 O :px 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277
20 O :px -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292
21 O :dxz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590
22 O :dxz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497
23 O :dxz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056
24 O :fxxx -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
25 O :fxyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
26 O :fxzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019
27 O :fxxx -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
28 O :fxyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
29 O :fxzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086
Orbital 8 9 10 11
1 C :px -0.0021 0.0000 0.0762 1.0322
2 C :px 0.1610 0.0000 0.0324 -2.5384
3 C :px -0.7543 -0.0000 0.0570 11.7424
4 C :px 0.0446 0.0000 0.4159 -1.3361
5 C :dxz 0.9543 -0.0000 0.5243 -0.0282
6 C :dxz -5.8042 0.0000 -3.2405 0.2049
7 C :dxz 0.9793 -0.0000 0.8861 -0.0606
8 C :fxxx 0.0054 -0.0228 0.0013 -0.0964
9 C :fxyy 0.0054 0.0685 0.0013 -0.0964
10 C :fxzz 0.0029 0.0000 -0.0302 -0.1005
11 C :fxxx 0.0797 0.2153 -0.0900 -1.6956
12 C :fxyy 0.0797 -0.6458 -0.0900 -1.6956
13 C :fxzz 0.1160 0.0000 0.1739 -1.6775
14 C :g500 0.4915 0.0001 0.2669 -0.0155
15 C :g500 0.4915 -0.0003 0.2669 -0.0155
16 C :g500 0.4949 -0.0000 0.2653 -0.0174
17 O :px 0.2840 -0.0000 -0.5556 0.0528
18 O :px 1.5510 0.0000 -3.4567 0.3776
19 O :px -5.7602 0.0000 12.7217 -1.3608
20 O :px 0.4692 0.0000 -1.7229 0.2199
21 O :dxz -0.0332 -0.0000 -0.0014 -0.0066
22 O :dxz 0.1063 0.0000 0.0384 0.0355
23 O :dxz -0.4383 0.0000 0.2706 -0.0454
24 O :fxxx 0.0237 -0.0007 -0.0545 0.0036
25 O :fxyy 0.0237 0.0022 -0.0545 0.0036
26 O :fxzz 0.0283 -0.0000 -0.0498 0.0050
27 O :fxxx 0.6673 0.0053 -1.4485 0.1486
28 O :fxyy 0.6673 -0.0159 -1.4485 0.1486
29 O :fxzz 0.6310 -0.0000 -1.4860 0.1262
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273
2 C :py -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245
3 C :py 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055
4 C :py -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063
5 C :dyz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058
6 C :dyz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108
7 C :dyz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184
8 C :fxxy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
9 C :fyyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139
10 C :fyzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019
11 C :fxxy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
12 C :fyyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878
13 C :fyzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864
14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004
16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104
17 O :py -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858
18 O :py -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255
19 O :py 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277
20 O :py -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292
21 O :dyz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590
22 O :dyz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497
23 O :dyz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056
24 O :fxxy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
25 O :fyyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045
26 O :fyzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019
27 O :fxxy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
28 O :fyyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985
29 O :fyzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086
Orbital 8 9 10 11
1 C :py -0.0021 -0.0000 0.0762 1.0322
2 C :py 0.1610 0.0000 0.0324 -2.5384
3 C :py -0.7543 -0.0000 0.0570 11.7424
4 C :py 0.0446 0.0000 0.4159 -1.3361
5 C :dyz 0.9543 0.0000 0.5243 -0.0282
6 C :dyz -5.8042 -0.0000 -3.2405 0.2049
7 C :dyz 0.9793 -0.0000 0.8861 -0.0606
8 C :fxxy 0.0054 0.0685 0.0013 -0.0964
9 C :fyyy 0.0054 -0.0228 0.0013 -0.0964
10 C :fyzz 0.0029 0.0000 -0.0302 -0.1005
11 C :fxxy 0.0797 -0.6458 -0.0900 -1.6956
12 C :fyyy 0.0797 0.2153 -0.0900 -1.6956
13 C :fyzz 0.1160 0.0000 0.1739 -1.6775
14 C :g500 0.4915 -0.0003 0.2669 -0.0155
15 C :g500 0.4915 0.0001 0.2669 -0.0155
16 C :g500 0.4949 0.0000 0.2653 -0.0174
17 O :py 0.2840 0.0000 -0.5556 0.0528
18 O :py 1.5510 -0.0000 -3.4567 0.3776
19 O :py -5.7602 -0.0000 12.7217 -1.3608
20 O :py 0.4692 0.0000 -1.7229 0.2199
21 O :dyz -0.0332 -0.0000 -0.0014 -0.0066
22 O :dyz 0.1063 0.0000 0.0384 0.0355
23 O :dyz -0.4383 0.0000 0.2706 -0.0454
24 O :fxxy 0.0237 0.0022 -0.0545 0.0036
25 O :fyyy 0.0237 -0.0007 -0.0545 0.0036
26 O :fyzz 0.0283 0.0000 -0.0498 0.0050
27 O :fxxy 0.6673 -0.0159 -1.4485 0.1486
28 O :fyyy 0.6673 0.0053 -1.4485 0.1486
29 O :fyzz 0.6310 -0.0000 -1.4860 0.1262
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :dxy -0.3996 -0.0120 -1.1494 0.1337 -0.7432 2.5737 0.2424
2 C :dxy 2.0630 0.0294 6.9473 -0.8005 3.3536 -11.6835 -1.1114
3 C :dxy -1.3024 -0.2169 -1.2383 0.2142 -0.3741 1.0268 0.2034
4 C :fxyz -0.0008 -0.0254 -0.0092 -0.1036 -0.0062 -0.0006 0.0161
5 C :fxyz 0.0005 0.2085 0.0972 1.0282 -0.2330 -0.0769 0.0955
6 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200
7 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200
8 C :g500 -0.1911 0.0010 -0.5951 0.0657 -0.2551 1.2684 0.0629
9 O :dxy -0.0066 0.0821 -0.0012 -0.0174 -0.0142 0.0059 0.0106
10 O :dxy 0.0169 -0.2607 0.0111 0.0293 0.1548 -0.0662 0.9995
11 O :dxy -0.0409 1.0183 0.0534 -0.4055 -0.0131 0.0216 -0.7596
12 O :fxyz 0.0014 0.0003 0.0032 0.0087 0.0868 0.0289 -0.0076
13 O :fxyz -0.0032 -0.0084 -0.0267 -0.0797 -0.9688 -0.3299 0.0716
14 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332
15 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332
16 O :g500 -0.0021 0.0169 -0.0005 0.0005 -0.0012 0.0005 0.0360
Orbital 8 9 10
1 C :dxy -0.0000 -0.0091 -0.0170
2 C :dxy 0.0000 0.0440 0.1426
3 C :dxy -0.0000 0.0475 -0.0453
4 C :fxyz 0.0000 0.0903 1.1856
5 C :fxyz -0.0000 0.0418 -0.5891
6 C :g500 -0.2887 -0.1129 -0.0056
7 C :g500 0.2887 -0.1129 -0.0056
8 C :g500 0.0000 0.6396 -0.0712
9 O :dxy -0.0000 -0.0022 -0.0253
10 O :dxy 0.0000 0.1102 0.0509
11 O :dxy 0.0000 -0.1679 0.1235
13 O :fxyz 0.0000 0.2766 -0.1162
14 O :g500 -0.0003 -0.0030 -0.0106
15 O :g500 0.0003 -0.0030 -0.0106
16 O :g500 0.0000 0.0318 -0.0273
Total CPU time used in SIRIUS : 3.01 seconds
Total wall time used in SIRIUS : 1.06 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 -20.6246
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5339
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 : -112.8974519653664856
Iter. 1: Coupled cluster CC2 energy : -112.8922806321082959
Iter. 2: Coupled cluster CC2 energy : -112.9360213615867536
Iter. 3: Coupled cluster CC2 energy : -112.9766776856544084
Iter. 4: Coupled cluster CC2 energy : -113.0618250463920020
Iter. 5: Coupled cluster CC2 energy : -112.9570989935032088
Iter. 6: Coupled cluster CC2 energy : -113.0500030159863343
Iter. 7: Coupled cluster CC2 energy : -113.0653379667647869
Iter. 8: Coupled cluster CC2 energy : -113.0616463925757387
Iter. 9: Coupled cluster CC2 energy : -113.0613243305884907
Iter. 10: Coupled cluster CC2 energy : -113.0610184071925630
Iter. 11: Coupled cluster CC2 energy : -113.0611105494823931
Iter. 12: Coupled cluster CC2 energy : -113.0610284109034467
Iter. 13: Coupled cluster CC2 energy : -113.0610262319820833
Iter. 14: Coupled cluster CC2 energy : -113.0610134031103371
Iter. 15: Coupled cluster CC2 energy : -113.0610048700712724
Iter. 16: Coupled cluster CC2 energy : -113.0610034889065787
Iter. 17: Coupled cluster CC2 energy : -113.0610039345905875
Iter. 18: Coupled cluster CC2 energy : -113.0610036797002067
Iter. 19: Coupled cluster CC2 energy : -113.0610038995848754
Iter. 20: Coupled cluster CC2 energy : -113.0610038502943411
Iter. 21: Coupled cluster CC2 energy : -113.0610038671818813
Iter. 22: Coupled cluster CC2 energy : -113.0610038622991311
CC2 energy converged to within 0.10D-07 is -113.061003862299
Final 2-norm of the CC vector function: 9.05982089D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4545365085
Total MP2 energy: -112.8974519654
Total CC2 energy: -113.0610038623
+--------------------------------------------+
! 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.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1819198271 4.9502903095
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.879084035241846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 76.0867 %
Double Excitation Contribution : 23.9133 %
||T1||/||T2|| : 1.7838
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 | | 0.589813 |
| 3 3 | 1 1 | 197 | | 0.589975 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.178376 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.300492 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.178431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.174455
Printed all double excitations greater than 0.097802
--------------------------
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.197
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408677305 3.8332059382
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.920136131771287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3432 %
Double Excitation Contribution (+/-): 2.7592 % / 0.8976 %
||T1||/||T2|| : 5.1329
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 | | 0.674882 |
| 3 3 | 1 1 | 197 | | 0.674704 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.133010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.196309
Printed all double excitations greater than 0.038245
*******************************************************************************
--------------------------
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 0.2207181635 6.0060467483
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.840285698828765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8949 %
Double Excitation Contribution : 12.1051 %
||T1||/||T2|| : 2.6946
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 | | 0.911678 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.127935 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.095968 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.074901 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.109372 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.151332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.187505
Printed all double excitations greater than 0.069585
*******************************************************************************
--------------------------
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 0.1829771934 4.9790627120
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.878026668872081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7966 %
Double Excitation Contribution (+/-): 0.9046 % / 2.2988 %
||T1||/||T2|| : 5.4970
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 | | -0.241292 |
| 2 1 | 1 3 | 63 | | 0.926488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.051979 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.067956 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.040555 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.050901 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035796
*******************************************************************************
--------------------------
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 0.2207181635 6.0060467483
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.840285698828779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8949 %
Double Excitation Contribution : 12.1051 %
||T1||/||T2|| : 2.6946
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 | | 0.911678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.151332 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.109372 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.074901 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.127935 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.095968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.187505
Printed all double excitations greater than 0.069585
*******************************************************************************
--------------------------
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 0.1829771934 4.9790627120
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.878026668872096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7966 %
Double Excitation Contribution (+/-): 0.9046 % / 2.2988 %
||T1||/||T2|| : 5.4970
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 | | -0.241292 |
| 3 1 | 1 3 | 63 | | 0.926488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.050901 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.040555 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.067956 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.051979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.196771
Printed all double excitations greater than 0.035796
*******************************************************************************
--------------------------
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 0.1874075647 5.0996192465
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.873596297613489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8525 %
Double Excitation Contribution : 17.1475 %
||T1||/||T2|| : 2.1981
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 | | -0.628503 |
| 3 2 | 1 1 | 49 | | 0.628500 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.165038 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.165038 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.165038 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.165039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.182047
Printed all double excitations greater than 0.082819
*******************************************************************************
--------------------------
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 0.1669486494 4.5429038414
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.894055212925153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4762 %
Double Excitation Contribution (+/-): 0.5984 % / 3.9254 %
||T1||/||T2|| : 4.5941
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 | | 0.674727 |
| 3 2 | 1 1 | 49 | | 0.674747 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.080933 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.073925 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.073931 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.080922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.195424
Printed all double excitations greater than 0.042538
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 : -113.0610038622991311
Iter. 1: Coupled cluster CCSD energy : -112.7324850049141816
Iter. 2: Coupled cluster CCSD energy : -112.8913692707196503
Iter. 3: Coupled cluster CCSD energy : -112.9231085658529565
Iter. 4: Coupled cluster CCSD energy : -112.9151755190762856
Iter. 5: Coupled cluster CCSD energy : -112.9069799592572849
Iter. 6: Coupled cluster CCSD energy : -112.9038000778956103
Iter. 7: Coupled cluster CCSD energy : -112.9024120523830135
Iter. 8: Coupled cluster CCSD energy : -112.9022115875925323
Iter. 9: Coupled cluster CCSD energy : -112.9021412102611066
Iter. 10: Coupled cluster CCSD energy : -112.9021954474327032
Iter. 11: Coupled cluster CCSD energy : -112.9021680985837577
Iter. 12: Coupled cluster CCSD energy : -112.9021686193808875
Iter. 13: Coupled cluster CCSD energy : -112.9021748378946057
Iter. 14: Coupled cluster CCSD energy : -112.9021766691273854
Iter. 15: Coupled cluster CCSD energy : -112.9021792312491783
Iter. 16: Coupled cluster CCSD energy : -112.9021802705698718
Iter. 17: Coupled cluster CCSD energy : -112.9021802243203751
Iter. 18: Coupled cluster CCSD energy : -112.9021802145477551
CCSD energy converged to within 0.10D-07 is -112.902180214548
Final 2-norm of the CC vector function: 9.15215501D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4545365085
Total RSTAR energy: -113.0610038623
Total CCSD energy: -112.9021802145
+--------------------------------------------+
! 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 0.0923643346 2.5133613950
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.809815879987013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.5134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7640 %
Double Excitation Contribution : 10.2360 %
||T1||/||T2|| : 2.9613
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 | | 0.657346 |
| 3 3 | 1 1 | 197 | | -0.657326 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.071919 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071918 |
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.150288 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.150286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.189488
Printed all double excitations greater than 0.063988
--------------------------
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 0.0507915073 1.3821072187
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.851388707287683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6790 %
Double Excitation Contribution (+/-): 1.1763 % / 1.1446 %
||T1||/||T2|| : 6.4873
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 | | 0.680724 |
| 3 3 | 1 1 | 197 | | 0.680619 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.035476 |
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.038963 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.035472 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.038956 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.073407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.030469
*******************************************************************************
--------------------------
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 0.1353998444 3.6844171890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.766780370107298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0460 %
Double Excitation Contribution : 8.9540 %
||T1||/||T2|| : 3.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 63 | | 0.929678 |
| 2 1 | 2 3 | 64 | | -0.197232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068767 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.092311 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.071356 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.157678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190836
Printed all double excitations greater than 0.059846
*******************************************************************************
--------------------------
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 0.0988288706 2.6892703690
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.803351343944385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1230 %
Double Excitation Contribution (+/-): 0.2900 % / 1.5870 %
||T1||/||T2|| : 7.2303
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 | | 0.948773 |
| 2 1 | 2 3 | 64 | | -0.207378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.027759 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044125 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.059487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027401
*******************************************************************************
--------------------------
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 0.1353998444 3.6844171890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.766780370107298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0460 %
Double Excitation Contribution : 8.9540 %
||T1||/||T2|| : 3.1888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 63 | | 0.929678 |
| 3 1 | 2 3 | 64 | | -0.197232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068767 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.157678 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.071356 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.092311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.190836
Printed all double excitations greater than 0.059846
*******************************************************************************
--------------------------
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 0.0988288706 2.6892703690
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.803351343944385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1230 %
Double Excitation Contribution (+/-): 0.2900 % / 1.5870 %
||T1||/||T2|| : 7.2303
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 | | 0.948773 |
| 3 1 | 2 3 | 64 | | -0.207378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.059487 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.027759 |
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.044125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.198114
Printed all double excitations greater than 0.027401
*******************************************************************************
--------------------------
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 0.0895291757 2.4362127979
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.812651038852039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.4362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5926 %
Double Excitation Contribution : 11.4074 %
||T1||/||T2|| : 2.7868
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 | | -0.653148 |
| 3 2 | 1 1 | 49 | | 0.653158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.073745 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.073744 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.125419 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.125417 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.125419 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.125416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.188247
Printed all double excitations greater than 0.067550
*******************************************************************************
--------------------------
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 0.0730654013 1.9882107071
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.829114813252829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1499 %
Double Excitation Contribution (+/-): 0.4025 % / 2.4477 %
||T1||/||T2|| : 5.8383
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 | | 0.683616 |
| 3 2 | 1 1 | 49 | | 0.683638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.042405 |
| 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.042404 |
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057388 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045779 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045781 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033765
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 : -112.9021802145477551
Iter. 1: Coupled cluster CC3 energy : -112.9854913591697567
Iter. 2: Coupled cluster CC3 energy : -112.9779108385680075
Iter. 3: Coupled cluster CC3 energy : -113.0016138631549296
Iter. 4: Coupled cluster CC3 energy : -113.0166235309861804
Iter. 5: Coupled cluster CC3 energy : -113.0147577831853454
Iter. 6: Coupled cluster CC3 energy : -113.0152915470393253
Iter. 7: Coupled cluster CC3 energy : -113.0153775276690595
Iter. 8: Coupled cluster CC3 energy : -113.0154004456988304
Iter. 9: Coupled cluster CC3 energy : -113.0153953426768112
Iter. 10: Coupled cluster CC3 energy : -113.0154016585702976
Iter. 11: Coupled cluster CC3 energy : -113.0154047829611699
Iter. 12: Coupled cluster CC3 energy : -113.0154101262326805
Iter. 13: Coupled cluster CC3 energy : -113.0154134939904509
Iter. 14: Coupled cluster CC3 energy : -113.0154147865520571
Iter. 15: Coupled cluster CC3 energy : -113.0154149390197489
Iter. 16: Coupled cluster CC3 energy : -113.0154148754754289
Iter. 17: Coupled cluster CC3 energy : -113.0154148893271611
Iter. 18: Coupled cluster CC3 energy : -113.0154148808136512
CC3 energy converged to within 0.10D-07 is -113.015414880814
Final 2-norm of the CC vector function: 6.72073029D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.4545365085
Total RSTAR energy: -112.9021802145
Total CC3 energy: -113.0154148808
+--------------------------------------------+
! 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= 0.092364
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1504008270 4.0926146903
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.865014053765691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5647 %
Double Excitation Contribution : 18.4353 %
||T1||/||T2|| : 2.1034
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 | | 0.626148 |
| 3 3 | 1 1 | 197 | | -0.626145 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.228908 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.114822 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.228904 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.114820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.180626
Printed all double excitations greater than 0.085873
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148702 4.046384
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.148754 4.047798
Converged root to diff. -0.000052 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.866661037674987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3683 %
Double Excitation Contribution : 19.6317 %
||T1||/||T2|| : 2.0233
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 | | 0.621315 |
| 3 3 | 1 1 | 197 | | -0.621315 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.239209 |
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.119524 |
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.239208 |
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.119523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.179297
Printed all double excitations greater than 0.088615
--------------------------
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= 0.050792
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1119353775 3.0459165628
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.903479503350255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2202 %
Double Excitation Contribution (+/-): 2.4844 % / 1.2954 %
||T1||/||T2|| : 5.0454
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 | | 0.672697 |
| 3 3 | 1 1 | 197 | | 0.672652 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.039788 |
| 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.039785 |
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.123453 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.040132 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.040133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038884
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.111935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112242 3.054268
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112247 3.054387
Converged root to diff. -0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.903168204787733
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8093 %
Double Excitation Contribution (+/-): 2.9010 % / 1.2898 %
||T1||/||T2|| : 4.7814
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 | | 0.671083 |
| 3 3 | 1 1 | 197 | | 0.671052 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.136907 |
| 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.043278 |
| 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.043278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195764
Printed all double excitations greater than 0.040943
*******************************************************************************
--------------------------
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= 0.135400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1718278324 4.6756731645
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.843587048445897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3157 %
Double Excitation Contribution : 10.6843 %
||T1||/||T2|| : 2.8913
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 | | 0.926382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.078080 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.077918 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.146119 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.091615 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.081734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.189014
Printed all double excitations greater than 0.065374
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171331 4.662166
Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171342 4.662451
Converged root to diff. -0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.844072957144235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1151 %
Double Excitation Contribution : 10.8849 %
||T1||/||T2|| : 2.8613
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 | | 0.925357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.079475 |
| 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.078011 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.148836 |
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.093174 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.082177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.188802
Printed all double excitations greater than 0.065985
*******************************************************************************
--------------------------
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= 0.098829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1333686368 3.6291452165
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.882046244049761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9628 %
Double Excitation Contribution (+/-): 0.6632 % / 2.3740 %
||T1||/||T2|| : 5.6502
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 | | -0.245188 |
| 2 1 | 1 3 | 63 | | 0.932758 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.051827 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.068519 |
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.034856 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051611 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.051176 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034855
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132771 3.612881
Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132778 3.613083
Converged root to diff. -0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.882636509075780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution (+/-): 0.6763 % / 2.4230 %
||T1||/||T2|| : 5.5915
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 | | -0.247258 |
| 2 1 | 1 3 | 63 | | 0.932041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.052643 |
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.069517 |
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.052644 |
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.051830 |
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
*******************************************************************************
--------------------------
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= 0.135400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1718278324 4.6756731645
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.843587048445912
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3157 %
Double Excitation Contribution : 10.6843 %
||T1||/||T2|| : 2.8913
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 | | 0.926382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.091615 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.146119 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.077918 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.078080 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.081734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.189014
Printed all double excitations greater than 0.065374
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171331 4.662166
Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.171331
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.171342 4.662451
Converged root to diff. -0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.844072957144263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1151 %
Double Excitation Contribution : 10.8849 %
||T1||/||T2|| : 2.8613
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 | | 0.925357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.093174 |
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.148836 |
| 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.078011 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.079475 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.082177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.188802
Printed all double excitations greater than 0.065985
*******************************************************************************
--------------------------
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= 0.098829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1333686368 3.6291452165
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.882046244049775
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9628 %
Double Excitation Contribution (+/-): 0.6632 % / 2.3740 %
||T1||/||T2|| : 5.6502
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 | | -0.245188 |
| 3 1 | 1 3 | 63 | | 0.932758 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051611 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.068519 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.034856 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036944 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.051827 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.051176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034855
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.133369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132771 3.612881
Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132778 3.613083
Converged root to diff. -0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.882636509075795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9006 %
Double Excitation Contribution (+/-): 0.6763 % / 2.4230 %
||T1||/||T2|| : 5.5915
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 | | -0.247258 |
| 3 1 | 1 3 | 63 | | 0.932041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052644 |
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.069517 |
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037815 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.052643 |
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.051830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196876
Printed all double excitations greater than 0.035210
*******************************************************************************
--------------------------
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= 0.089529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1483478904 4.0367514435
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.867066990373715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.2485 %
Double Excitation Contribution : 22.7515 %
||T1||/||T2|| : 1.8426
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 | | -0.609458 |
| 3 2 | 1 1 | 49 | | 0.609467 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.198512 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.198508 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.198512 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.198508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.175782
Printed all double excitations greater than 0.095397
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.148348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147160 4.004430
Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.147160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147192 4.005304
Converged root to diff. -0.000032 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.868222656290172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3825 %
Double Excitation Contribution : 24.6175 %
||T1||/||T2|| : 1.7499
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 | | -0.601845 |
| 3 2 | 1 1 | 49 | | 0.601854 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.208929 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.208926 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.208929 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.208926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.173646
Printed all double excitations greater than 0.099232
*******************************************************************************
--------------------------
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= 0.073065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1348670653 3.6699195304
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.880547815542116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5084 %
Double Excitation Contribution (+/-): 0.3416 % / 5.1501 %
||T1||/||T2|| : 4.1484
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 | | 0.673972 |
| 3 2 | 1 1 | 49 | | 0.673989 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.099027 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.076955 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.076957 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.099023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194431
Printed all double excitations greater than 0.046868
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134438 3.658234
Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134438
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134445 3.658446
Converged root to diff. -0.000008 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.880969447650358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8742 %
Double Excitation Contribution (+/-): 0.3389 % / 5.7869 %
||T1||/||T2|| : 3.9146
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 | | 0.671509 |
| 3 2 | 1 1 | 49 | | 0.671524 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.106484 |
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.084521 |
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.084523 |
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.106481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049501
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.4545365085
Total MP2 energy: -112.8974519654
Total CC2 energy: -113.0610038623
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1819198 | 4.95029 | 39926.787 | 76.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1408677 | 3.83321 | 30916.893 | 96.34 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2207182 | 6.00605 | 48442.037 | 87.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1829772 | 4.97906 | 40158.852 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2207182 | 6.00605 | 48442.037 | 87.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1829772 | 4.97906 | 40158.852 | 96.80 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1874076 | 5.09962 | 41131.206 | 82.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1669486 | 4.54290 | 36640.993 | 95.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8790840352
1 ^3A1 -112.9201361318
1 ^1B1 -112.8402856988
1 ^3B1 -112.8780266689
1 ^1B2 -112.8402856988
1 ^3B2 -112.8780266689
1 ^1A2 -112.8735962976
1 ^3A2 -112.8940552129
Total SCF energy: -112.4545365085
Total RSTAR energy: -113.0610038623
Total CCSD energy: -112.9021802145
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.0923643 | 2.51336 | 20271.628 | 89.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0507915 | 1.38211 | 11147.447 | 97.68 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1353998 | 3.68442 | 29716.831 | 91.05 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.0988289 | 2.68927 | 21690.430 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1353998 | 3.68442 | 29716.831 | 91.05 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.0988289 | 2.68927 | 21690.430 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.0895292 | 2.43621 | 19649.383 | 88.59 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.0730654 | 1.98821 | 16036.002 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8098158800
1 ^3A1 -112.8513887073
1 ^1B1 -112.7667803701
1 ^3B1 -112.8033513439
1 ^1B2 -112.7667803701
1 ^3B2 -112.8033513439
1 ^1A2 -112.8126510389
1 ^3A2 -112.8291148133
Total SCF energy: -112.4545365085
Total RSTAR energy: -112.9021802145
Total CC3 energy: -113.0154148808
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1487538 | 4.04780 | 32647.695 | 80.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1122467 | 3.05439 | 24635.298 | 95.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1713419 | 4.66245 | 37605.205 | 89.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1327784 | 3.61308 | 29141.484 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1713419 | 4.66245 | 37605.205 | 89.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1327784 | 3.61308 | 29141.484 | 96.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1471922 | 4.00530 | 32304.959 | 75.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1344454 | 3.65845 | 29507.362 | 93.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8666610377
1 ^3A1 -112.9031682048
1 ^1B1 -112.8440729571
1 ^3B1 -112.8826365091
1 ^1B2 -112.8440729571
1 ^3B2 -112.8826365091
1 ^1A2 -112.8682226563
1 ^3A2 -112.8809694477
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14644.669 3685.368
Date and time (Linux) : Sat Jan 25 19:02:30 2020
Host name : nazare054.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 4 minutes 12 seconds
Total wall time used in DALTON: 1 hour 1 minute 28 seconds
Date and time (Linux) : Sat Jan 25 19:02:30 2020
Host name : nazare054.cluster
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