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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-35.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:59:59 2020
Host name : nazare065.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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: 1.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 1 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
Nuclear charge: 17.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 17 :
"/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
----------------------------
17 : 0.00000000 0.00000000 0.09804650 Isotope 1
1 : 0.00000000 0.00000000 -3.40195350 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
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
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
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
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
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -3.4019534961
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0980465039
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.360345 0.000000 1.000000 0.000000
IC 3.360345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 150395.00 MHz ( 5.016637 cm-1)
@ Nuclear repulsion energy : 4.857142857143 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
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 -1.73516293 -4.41034397 -14.71132396
Time used in DERHAM is 0.12 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120098 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 1.88 seconds
Total CPU time used in HERMIT: 2.21 seconds
Total wall time used in HERMIT: 0.57 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
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
-104.884251 -10.683411 -8.072280 -2.396790 -0.650071
-0.347397 -0.222224 -0.197849 -0.021874
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.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 18
@ 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 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 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 18 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 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -459.953416071 1.40D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004270
@ MULPOP H 0.07; Cl -0.07;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.013898372 2.68D-01 -6.05D-02 5 2 2 0
Virial theorem: -V/T = 1.999656
@ MULPOP H 0.21; Cl -0.21;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.017986156 8.51D-02 -4.09D-03 5 2 2 0
Virial theorem: -V/T = 2.001220
@ MULPOP H 0.20; Cl -0.20;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.018455741 1.90D-02 -4.70D-04 5 2 2 0
Virial theorem: -V/T = 2.000746
@ MULPOP H 0.22; Cl -0.22;
-----------------------------------------------------------------------------
@ 5 -460.018524956 5.97D-03 -6.92D-05 5 2 2 0
Virial theorem: -V/T = 2.000778
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 6 -460.018533104 1.66D-03 -8.15D-06 5 2 2 0
Virial theorem: -V/T = 2.000788
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 7 -460.018533583 2.45D-04 -4.79D-07 5 2 2 0
Virial theorem: -V/T = 2.000790
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 8 -460.018533590 5.62D-05 -7.74D-09 5 2 2 0
Virial theorem: -V/T = 2.000789
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 9 -460.018533591 1.17D-05 -3.83D-10 5 2 2 0
Virial theorem: -V/T = 2.000790
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 10 -460.018533591 1.52D-06 -1.81D-11 5 2 2 0
Virial theorem: -V/T = 2.000790
@ MULPOP H 0.23; Cl -0.23;
-----------------------------------------------------------------------------
@ 11 -460.018533591 3.77D-07 -2.84D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.018533590864 3.77D-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 : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.86104394 -10.58042178 -8.04689984 -1.05897521 -0.51186476
-0.01069539 0.23273053 0.25134595 0.35323668 0.52750182
0.59642267 0.91619581 0.93434991 1.13608272 1.35206867
1.44756508 1.48019295 1.52547295 1.89199083 2.09453145
2.23261028 2.28988393 2.43204281 3.06093248 3.14755197
2 B1 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996
1.13997539 1.46030897 1.56909579 1.59738183 1.86926381
2.31426264 2.50553066 3.93289480 3.94230343 4.04366882
4.30422078 4.46905013 4.50056416 5.98092765 6.19711128
6.38813685 8.36317835
3 B2 -8.04542649 -0.46520672 0.30183718 0.42544614 0.67948996
1.13997539 1.46030897 1.56909579 1.59738183 1.86926381
2.31426264 2.50553066 3.93289480 3.94230343 4.04366882
4.30422078 4.46905013 4.50056416 5.98092765 6.19711128
6.38813685 8.36317835
4 A2 0.52750182 1.48019295 1.52547295 2.09453145 3.92664259
3.95036378 4.01991755 4.29648837 6.04529696 8.06373973
8.71692385
E(LUMO) : -0.01069539 au (symmetry 1)
- E(HOMO) : -0.46520672 au (symmetry 2)
------------------------------------------
gap : 0.45451133 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.418 0.384
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.018533590864
@ Nuclear repulsion: 4.857142857143
@ Electronic energy: -464.875676448007
@ Final gradient norm: 0.000000377017
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0000 -0.0002 -0.0002 0.1245 0.5708 0.6958 0.0917
2 H :s 0.0000 -0.0000 0.0000 -0.0044 -0.0197 0.0062 -0.2288
3 H :s -0.0000 0.0001 -0.0001 -0.0248 -0.0257 -0.2719 2.1747
4 H :s -0.0000 0.0001 -0.0000 -0.0271 -0.0419 0.7810 -1.8171
5 H :pz -0.0000 -0.0000 0.0000 -0.0019 0.0023 0.0090 -0.0545
6 H :pz -0.0000 -0.0000 -0.0003 0.0140 0.0037 -0.0504 0.1975
7 H :pz -0.0000 0.0000 -0.0002 0.0077 0.0301 -0.0031 -0.1077
8 H :dxx -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108
9 H :dyy -0.0000 -0.0000 -0.0000 0.0002 0.0004 0.0022 -0.0108
10 H :dzz -0.0000 -0.0000 -0.0000 0.0003 0.0006 0.0021 -0.0103
11 H :dxx 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302
12 H :dyy 0.0000 -0.0000 0.0000 0.0005 -0.0006 0.0180 -0.1302
13 H :dzz -0.0000 0.0000 -0.0001 0.0026 0.0031 0.0204 -0.1311
14 H :fxxz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223
15 H :fyyz -0.0000 -0.0000 0.0000 -0.0011 0.0001 0.0044 -0.0223
16 H :fzzz 0.0000 0.0000 0.0000 -0.0009 0.0006 0.0045 -0.0202
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0001 -0.0001 -0.0059
18 Cl :s 0.0025 -1.0030 0.0014 -0.0003 -0.0061 -0.0066 -0.1000
19 Cl :s 0.0065 -0.0086 -0.0073 0.9779 -0.1605 -0.1984 -0.1698
20 Cl :s 0.0011 0.0093 -0.0009 0.0148 0.0030 0.0472 1.9057
21 Cl :s -0.0034 -0.0167 0.0011 -0.0319 0.0054 0.1882 -1.5177
22 Cl :s -0.0015 0.0008 0.0020 0.0006 -0.0717 -0.7731 -3.3933
23 Cl :pz -0.0020 -0.0042 0.9876 -0.0015 0.0080 -0.0815 0.0816
24 Cl :pz -0.0066 -0.0242 -0.0393 -0.0108 -0.7024 0.2998 0.5024
25 Cl :pz 0.0038 0.0154 0.0257 0.0139 0.0120 0.3751 -0.3713
26 Cl :pz 0.0040 0.0153 0.0256 -0.0167 -0.0417 -0.6152 0.6529
27 Cl :pz 0.0015 0.0055 0.0082 0.0025 0.0113 0.5230 -0.3934
28 Cl :dxx -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445
29 Cl :dyy -0.0006 0.0030 0.0012 0.0002 -0.0064 -0.0065 0.0445
30 Cl :dzz -0.0006 -0.0003 -0.0010 0.0013 0.0143 0.0161 0.0776
31 Cl :dxx -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515
32 Cl :dyy -0.0001 -0.0041 -0.0008 0.0011 0.0079 0.0162 0.2515
33 Cl :dzz -0.0000 0.0051 0.0054 -0.0004 -0.0113 -0.0110 0.2549
34 Cl :dxx -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699
35 Cl :dyy -0.0001 0.0011 0.0001 0.0026 -0.0008 0.0693 0.6699
36 Cl :dzz -0.0001 0.0009 0.0002 0.0031 0.0270 0.0804 0.7996
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0028 0.0064 0.0823 -0.0850
42 Cl :fzzz -0.0001 -0.0004 -0.0011 0.0013 0.0005 0.0832 -0.0808
43 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150
44 Cl :g500 -0.0001 0.0015 0.0003 0.0003 -0.0023 -0.0028 0.0299
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285
46 Cl :g500 -0.0000 0.0007 0.0002 0.0001 -0.0011 -0.0014 0.0150
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0006 0.0011 0.0025 0.0285
48 Cl :g500 -0.0000 -0.0002 -0.0005 0.0006 0.0029 0.0042 0.0151
Orbital 8 9 10 11 12 13 14
1 H :s 0.0369 -0.1844 0.0000 -0.1293 -0.9188 0.1392 2.4453
2 H :s 0.1405 -0.0422 -0.0000 -0.1525 -0.0112 0.0030 1.4599
3 H :s -1.1961 0.1198 -0.0000 1.3512 0.1730 0.0545 -6.8503
4 H :s 1.2787 1.8153 -0.0000 -0.6510 -1.5287 -0.6516 0.1253
5 H :pz -0.0055 0.1474 0.0000 -0.4379 -0.7615 -0.0545 -0.2476
6 H :pz 0.0096 -0.5516 -0.0000 1.5709 2.8397 0.2022 0.9653
7 H :pz -0.1068 0.4839 0.0000 -0.9692 -2.5701 -0.1079 -1.0692
8 H :dxx 0.0044 0.0006 0.0013 -0.0050 -0.0110 0.0029 0.0271
9 H :dyy 0.0044 0.0006 -0.0013 -0.0050 -0.0110 0.0029 0.0271
10 H :dzz 0.0066 -0.0009 0.0000 -0.0084 -0.0016 -0.0006 0.0345
11 H :dxx 0.0741 -0.0140 -0.0079 -0.0836 -0.0522 0.0049 0.5560
12 H :dyy 0.0741 -0.0140 0.0079 -0.0836 -0.0522 0.0049 0.5560
13 H :dzz 0.0563 0.0363 0.0000 -0.0409 -0.1341 0.0241 0.4893
14 H :fxxz -0.0017 0.0535 0.0000 -0.1620 -0.2770 -0.0162 -0.0829
15 H :fyyz -0.0017 0.0535 -0.0000 -0.1620 -0.2770 -0.0162 -0.0829
16 H :fzzz -0.0015 0.0590 0.0000 -0.1601 -0.2873 -0.0216 -0.0965
17 Cl :s -0.0115 -0.0059 -0.0000 -0.0018 0.0002 0.0319 0.0020
18 Cl :s -0.1927 -0.1020 -0.0000 -0.0293 0.0081 0.6104 0.0380
19 Cl :s -0.2328 -0.1346 -0.0000 -0.0305 0.0393 2.3188 0.1340
20 Cl :s 3.9017 2.2674 -0.0000 0.6899 -0.3593 -12.1236 -0.8730
21 Cl :s -1.7862 -0.0539 0.0000 -0.7071 -1.8969 13.4037 0.8178
22 Cl :s -10.3747 -8.3649 0.0000 -0.7808 5.9194 16.3842 1.8139
23 Cl :pz 0.3630 -1.0584 -0.0000 -0.5047 0.3483 -0.2969 0.9967
24 Cl :pz 1.3992 -4.0978 -0.0000 -1.8771 0.8284 -0.8907 3.1142
25 Cl :pz -1.7641 4.6454 0.0000 2.2642 -2.5380 1.8033 -5.4744
26 Cl :pz 3.1109 -7.4979 0.0000 -3.7631 5.3627 -3.5316 9.8370
27 Cl :pz -0.9213 3.8818 0.0000 1.1042 -2.2097 0.1180 -2.2232
28 Cl :dxx 0.1146 0.0457 -0.0685 0.0663 -0.0362 -0.3215 -0.0402
29 Cl :dyy 0.1146 0.0457 0.0685 0.0663 -0.0362 -0.3215 -0.0402
30 Cl :dzz 0.1040 0.0932 0.0000 -0.0806 0.0435 -0.2747 0.0166
31 Cl :dxx 0.5201 0.3246 -0.0532 0.0744 -0.0708 -1.6302 -0.0797
32 Cl :dyy 0.5201 0.3246 0.0532 0.0744 -0.0708 -1.6302 -0.0797
33 Cl :dzz 0.5199 0.2657 -0.0000 0.1507 0.0071 -1.6832 -0.1977
34 Cl :dxx 1.7778 1.2767 -0.4865 0.4204 -0.9435 -3.9401 -0.3627
35 Cl :dyy 1.7778 1.2767 0.4865 0.4204 -0.9435 -3.9401 -0.3627
36 Cl :dzz 1.7902 1.1342 0.0000 -0.1867 0.2776 -3.9024 0.1395
37 Cl :fxxz -0.0125 0.0215 -0.0001 0.0070 -0.0339 0.0155 -0.0453
38 Cl :fyyz -0.0125 0.0215 0.0001 0.0070 -0.0339 0.0155 -0.0453
39 Cl :fzzz -0.0069 0.0086 -0.0000 0.0055 -0.0169 0.0137 -0.0256
40 Cl :fxxz -0.4036 0.9712 0.0030 0.4975 -0.6935 0.4735 -1.2679
41 Cl :fyyz -0.4036 0.9712 -0.0030 0.4975 -0.6935 0.4735 -1.2679
42 Cl :fzzz -0.4239 1.0215 -0.0000 0.4956 -0.7577 0.4773 -1.4633
43 Cl :g500 0.0302 0.0128 0.0084 0.0073 0.0019 -0.0886 -0.0120
44 Cl :g500 0.0605 0.0257 -0.0000 0.0146 0.0037 -0.1772 -0.0239
45 Cl :g500 0.0594 0.0413 0.0071 0.0118 -0.0176 -0.1652 -0.0122
46 Cl :g500 0.0302 0.0128 -0.0084 0.0073 0.0019 -0.0886 -0.0120
47 Cl :g500 0.0594 0.0413 -0.0071 0.0118 -0.0176 -0.1652 -0.0122
48 Cl :g500 0.0299 0.0257 0.0000 -0.0032 -0.0144 -0.0776 0.0080
Orbital 15
1 H :s -0.6995
2 H :s -0.6954
3 H :s 3.3953
4 H :s -0.6690
5 H :pz 0.5648
6 H :pz -2.1357
7 H :pz 1.4591
11 H :dxx -0.2012
12 H :dyy -0.2012
13 H :dzz -0.3542
14 H :fxxz 0.2068
15 H :fyyz 0.2068
16 H :fzzz 0.2007
18 Cl :s 0.1151
19 Cl :s 0.4716
20 Cl :s -3.1579
21 Cl :s 3.3803
22 Cl :s 4.2590
23 Cl :pz 3.2848
24 Cl :pz 10.7085
25 Cl :pz -15.6016
26 Cl :pz 25.6458
27 Cl :pz -4.7287
28 Cl :dxx 0.0185
29 Cl :dyy 0.0185
30 Cl :dzz -0.2199
31 Cl :dxx -0.5441
32 Cl :dyy -0.5441
33 Cl :dzz -0.2593
34 Cl :dxx -1.0721
35 Cl :dyy -1.0721
36 Cl :dzz -1.2382
37 Cl :fxxz -0.0726
38 Cl :fyyz -0.0726
39 Cl :fzzz -0.0480
40 Cl :fxxz -3.3989
41 Cl :fyyz -3.3989
42 Cl :fzzz -3.5323
45 Cl :g500 -0.0644
47 Cl :g500 -0.0644
48 Cl :g500 -0.0605
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434
2 H :px -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628
3 H :px -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505
4 H :dxz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205
5 H :dxz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607
6 H :fxxx 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
7 H :fxyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
8 H :fxzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629
9 Cl :px -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538
10 Cl :px -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554
11 Cl :px 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348
12 Cl :px 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304
13 Cl :px 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745
14 Cl :dxz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329
15 Cl :dxz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164
16 Cl :dxz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740
17 Cl :fxxx -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
18 Cl :fxyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
19 Cl :fxzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244
20 Cl :fxxx -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
21 Cl :fxyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
22 Cl :fxzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826
23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.4958 -2.1937 0.0048 0.3671
2 H :px -0.0000 1.8956 8.3560 -0.0332 -1.4108
3 H :px -0.0000 -0.7666 -1.6795 -0.0502 0.7722
4 H :dxz 0.0000 -0.0297 0.0041 0.0090 -0.1304
5 H :dxz -0.0000 0.2332 -0.0541 -0.1037 1.1557
6 H :fxxx -0.0006 -0.1833 -0.8346 0.0009 0.1386
7 H :fxyy 0.0018 -0.1833 -0.8346 0.0009 0.1386
8 H :fxzz 0.0000 -0.1988 -0.8325 0.0022 0.1243
9 Cl :px 0.0000 -0.2824 -0.3035 1.0322 -0.3228
10 Cl :px 0.0000 -0.9693 -0.9698 4.7505 -0.9447
11 Cl :px -0.0000 1.3673 1.3340 -11.5211 0.7020
12 Cl :px 0.0000 -2.3170 -1.9680 30.9589 0.4137
13 Cl :px -0.0000 0.5984 0.6182 -2.7626 0.1302
14 Cl :dxz -0.0000 0.5833 0.0748 0.0162 -0.1039
15 Cl :dxz 0.0000 -0.9833 -0.0871 -0.0548 0.3158
16 Cl :dxz -0.0000 -0.7548 -0.1773 -0.0743 0.6495
17 Cl :fxxx 0.0216 0.0157 -0.0008 -0.1837 -0.0173
18 Cl :fxyy -0.0648 0.0157 -0.0008 -0.1837 -0.0173
19 Cl :fxzz -0.0000 -0.0309 0.0181 -0.1831 -0.0006
20 Cl :fxxx -0.2167 0.2008 0.3163 -4.2332 0.0563
21 Cl :fxyy 0.6501 0.2008 0.3163 -4.2332 0.0563
22 Cl :fxzz -0.0000 0.7919 0.0938 -4.1613 -0.4755
23 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300
24 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300
25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0039 0.0883 -0.4669 0.5870 -0.1374 0.4434
2 H :py -0.0001 0.0093 -0.3095 1.6826 -2.1412 0.5118 -1.6628
3 H :py -0.0000 -0.0168 0.1707 -0.9817 1.3640 -0.1192 0.2505
4 H :dyz 0.0000 0.0001 0.0012 -0.0016 0.0015 -0.0054 0.0205
5 H :dyz -0.0001 -0.0030 -0.0065 0.0061 -0.0167 0.0364 -0.1607
6 H :fxxy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
7 H :fyyy 0.0000 -0.0012 0.0334 -0.1751 0.2184 -0.0538 0.1711
8 H :fyzz -0.0000 -0.0014 0.0314 -0.1745 0.2226 -0.0495 0.1629
9 Cl :py -1.0023 0.0065 -1.2204 -0.2675 0.1358 3.2645 0.2538
10 Cl :py -0.0033 -0.9562 -4.6929 -0.9574 0.4741 10.4701 0.8554
11 Cl :py 0.0057 -0.0275 5.2984 1.1131 -0.5535 -15.7800 -1.1348
12 Cl :py 0.0045 0.0294 -8.3826 -1.6787 0.8417 26.0512 1.7304
13 Cl :py 0.0011 -0.0358 3.2095 0.8374 -0.6094 -4.8318 -0.3745
14 Cl :dyz 0.0027 0.0015 -0.0073 0.1003 0.1260 -0.0034 0.7329
15 Cl :dyz -0.0076 -0.0001 -0.0069 0.0298 0.0620 0.0145 -1.3164
16 Cl :dyz 0.0001 0.0061 -0.0473 0.5322 0.8914 0.0083 -0.8740
17 Cl :fxxy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
18 Cl :fyyy -0.0005 0.0008 0.0166 0.0035 -0.0014 -0.0655 -0.0101
19 Cl :fyzz -0.0008 -0.0004 0.0156 -0.0027 0.0016 -0.0683 0.0244
20 Cl :fxxy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
21 Cl :fyyy -0.0003 -0.0033 1.1324 0.2240 -0.1099 -3.5841 -0.1622
22 Cl :fyzz -0.0002 -0.0081 1.1315 0.2374 -0.1085 -3.5683 -0.5826
23 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
24 Cl :g500 0.0008 0.0000 0.0012 -0.0041 -0.0113 -0.0026 0.2418
25 Cl :g500 0.0007 0.0001 0.0010 -0.0040 -0.0070 -0.0027 0.2475
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.4958 -2.1937 0.0048 0.3671
2 H :py -0.0000 1.8956 8.3560 -0.0332 -1.4108
3 H :py -0.0000 -0.7666 -1.6795 -0.0502 0.7722
4 H :dyz 0.0000 -0.0297 0.0041 0.0090 -0.1304
5 H :dyz -0.0000 0.2332 -0.0541 -0.1037 1.1557
6 H :fxxy 0.0018 -0.1833 -0.8346 0.0009 0.1386
7 H :fyyy -0.0006 -0.1833 -0.8346 0.0009 0.1386
8 H :fyzz 0.0000 -0.1988 -0.8325 0.0022 0.1243
9 Cl :py 0.0000 -0.2824 -0.3035 1.0322 -0.3228
10 Cl :py 0.0000 -0.9693 -0.9698 4.7505 -0.9447
11 Cl :py -0.0000 1.3673 1.3340 -11.5211 0.7020
12 Cl :py -0.0000 -2.3170 -1.9680 30.9589 0.4137
13 Cl :py -0.0000 0.5984 0.6182 -2.7626 0.1302
14 Cl :dyz -0.0000 0.5833 0.0748 0.0162 -0.1039
15 Cl :dyz 0.0000 -0.9833 -0.0871 -0.0548 0.3158
16 Cl :dyz -0.0000 -0.7548 -0.1773 -0.0743 0.6495
17 Cl :fxxy -0.0648 0.0157 -0.0008 -0.1837 -0.0173
18 Cl :fyyy 0.0216 0.0157 -0.0008 -0.1837 -0.0173
19 Cl :fyzz 0.0000 -0.0309 0.0181 -0.1831 -0.0006
20 Cl :fxxy 0.6501 0.2008 0.3163 -4.2332 0.0563
21 Cl :fyyy -0.2167 0.2008 0.3163 -4.2332 0.0563
22 Cl :fyzz -0.0000 0.7919 0.0938 -4.1613 -0.4755
23 Cl :g500 -0.0013 0.1837 0.0254 0.0067 -0.0300
24 Cl :g500 0.0004 0.1837 0.0254 0.0067 -0.0300
25 Cl :g500 -0.0000 0.1830 0.0024 0.0139 -0.1030
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0027 -0.0159 0.0343 -0.1384 -0.0038 -0.0000 0.0004
2 H :dxy 0.0159 0.1040 -0.2254 1.0530 -0.1011 0.0000 0.0395
3 H :fxyz -0.0001 -0.0005 -0.0084 -0.0090 0.0782 0.0000 -0.0059
4 Cl :dxy 0.1370 -0.9051 -0.1810 0.0902 -0.0566 0.0000 -0.3791
5 Cl :dxy 0.1064 1.5763 0.3264 -0.1570 -0.2932 -0.0000 -2.4522
6 Cl :dxy 0.9730 0.9877 0.2284 -0.1862 -0.0661 0.0000 -0.6158
7 Cl :fxyz 0.0002 0.0209 -0.1010 -0.0037 -0.0490 0.0000 0.0444
8 Cl :fxyz -0.0061 -0.1718 0.9939 0.3380 0.0195 -0.0000 -0.0182
9 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 -0.2887 0.4394
10 Cl :g500 -0.0168 -0.2925 -0.0594 0.0240 -0.0566 0.2887 0.4394
11 Cl :g500 -0.0142 -0.2930 -0.0661 0.0623 0.6957 0.0000 0.3447
Orbital 8 9 10
1 H :dxy -0.0035 0.0161 -1.2284
2 H :dxy -0.0860 0.0277 0.6167
3 H :fxyz 0.0522 0.9995 0.0210
4 Cl :dxy 0.0167 0.0050 0.0046
5 Cl :dxy 0.0602 -0.0125 -0.0328
6 Cl :dxy 0.0269 -0.0503 -0.0537
7 Cl :fxyz 1.2613 -0.1120 -0.0461
8 Cl :fxyz -0.7021 0.1393 0.0764
9 Cl :g500 -0.0160 0.0176 0.0124
10 Cl :g500 -0.0160 0.0176 0.0124
11 Cl :g500 0.0116 -0.0751 -0.0216
Total CPU time used in SIRIUS : 1.48 seconds
Total wall time used in SIRIUS : 0.40 seconds
Date and time (Linux) : Wed Jan 22 19:00:00 2020
Host name : nazare065.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 -104.8610
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5804
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0469
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0454
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0454
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -460.2518643283769961
Iter. 1: Coupled cluster CC2 energy : -460.2518244961212872
Iter. 2: Coupled cluster CC2 energy : -460.2531854919335501
Iter. 3: Coupled cluster CC2 energy : -460.2534275262173082
Iter. 4: Coupled cluster CC2 energy : -460.2534252969486488
Iter. 5: Coupled cluster CC2 energy : -460.2534238787911818
Iter. 6: Coupled cluster CC2 energy : -460.2534247879626150
Iter. 7: Coupled cluster CC2 energy : -460.2534249594635867
Iter. 8: Coupled cluster CC2 energy : -460.2534249521412448
CC2 energy converged to within 0.10D-07 is -460.253424952141
Final 2-norm of the CC vector function: 2.19517003D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0185335909
Total MP2 energy: -460.2518643284
Total CC2 energy: -460.2534249521
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3121961128 8.4952883749
2 0.5094621116 13.8631692595
3 0.5451905725 14.8353901371
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.941228839317773
@@ 1 2 -459.743962840530571
@@ 1 3 -459.708234379597798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6543 %
Double Excitation Contribution : 3.3457 %
||T1||/||T2|| : 5.3748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.949677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.074988 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.053808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.196626
Printed all double excitations greater than 0.036583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1288 %
Double Excitation Contribution : 3.8712 %
||T1||/||T2|| : 4.9832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.793648 |
| 1 1 | 3 2 | 46 | | 0.320808 |
| 2 2 | 1 1 | 87 | | 0.277569 |
| 3 3 | 1 1 | 110 | | 0.277569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.049385 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.059388 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | -0.044373 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | -0.044373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196091
Printed all double excitations greater than 0.039351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0851 %
Double Excitation Contribution : 3.9149 %
||T1||/||T2|| : 4.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | -0.425862 |
| 1 1 | 3 2 | 46 | | 0.529668 |
| 1 1 | 4 2 | 47 | | -0.223381 |
| 2 2 | 1 1 | 87 | | 0.415652 |
| 2 2 | 2 1 | 88 | | 0.198267 |
| 3 3 | 1 1 | 110 | | 0.415652 |
| 3 3 | 2 1 | 111 | | 0.198267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.070895 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.049383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.196046
Printed all double excitations greater than 0.039572
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 44
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1350593330 3.6751514018
2 0.4589791467 12.4894579064
3 0.4877592424 13.2726041474
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.118365619126337
@@ 1 2 -459.794445805398595
@@ 1 3 -459.765665709723123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5352 %
Double Excitation Contribution (+/-): 0.1209 % / 0.3439 %
||T1||/||T2|| : 14.6338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.957833 |
| 1 1 | 2 2 | 45 | | 0.221036 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.014274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.199535
Printed all double excitations greater than 0.013635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9062 %
Double Excitation Contribution (+/-): 0.4198 % / 0.6740 %
||T1||/||T2|| : 9.5092
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 | 87 | | 0.665939 |
| 3 3 | 1 1 | 110 | | 0.665939 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.023680 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.031626 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.023680 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.031626 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.198903
Printed all double excitations greater than 0.020917
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1946 %
Double Excitation Contribution (+/-): 0.2197 % / 0.5857 %
||T1||/||T2|| : 11.0980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.921102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.019873 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.020467 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.019226 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.019226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9219
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017949
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408450289 3.8325881944
2 0.4216972044 11.4749646484
3 0.4574937061 12.4490370098
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.112579923278531
@@ 2 2 -459.831727747770685
@@ 2 3 -459.795931246062139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1689 %
Double Excitation Contribution : 5.8311 %
||T1||/||T2|| : 4.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.952449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.160311 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.058598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7355 %
Double Excitation Contribution : 5.2645 %
||T1||/||T2|| : 4.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.921195 |
| 1 2 | 3 1 | 49 | | 0.245392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.057237 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.129963 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.079577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9795 %
Double Excitation Contribution : 5.0205 %
||T1||/||T2|| : 4.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.208316 |
| 1 2 | 3 1 | 49 | | 0.942069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073434 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.056844 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.078445 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.094018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044813
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1246070113 3.3907292593
2 0.4078610521 11.0984637919
3 0.4495835879 12.2337917441
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.128817940858539
@@ 2 2 -459.845563900078957
@@ 2 3 -459.803841364269260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6137 %
Double Excitation Contribution (+/-): 0.2238 % / 1.1625 %
||T1||/||T2|| : 8.4341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.969931 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.066836 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.027642 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4935 %
Double Excitation Contribution (+/-): 0.4682 % / 1.0383 %
||T1||/||T2|| : 8.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.885811 |
| 1 2 | 3 1 | 49 | | 0.375505 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.026469 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.046929 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.057281 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.026694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1065 %
Double Excitation Contribution (+/-): 0.6307 % / 1.2627 %
||T1||/||T2|| : 7.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.328557 |
| 1 2 | 3 1 | 49 | | 0.912362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.031694 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.043521 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.046230 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (+) 6380 | -0.039235 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.047395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027521
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1408450289 3.8325881944
2 0.4216972044 11.4749646484
3 0.4574937061 12.4490370098
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.112579923278474
@@ 3 2 -459.831727747770628
@@ 3 3 -459.795931246062082
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1689 %
Double Excitation Contribution : 5.8311 %
||T1||/||T2|| : 4.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.952449 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.160311 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.058598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7355 %
Double Excitation Contribution : 5.2645 %
||T1||/||T2|| : 4.2421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.921195 |
| 1 3 | 3 1 | 60 | | 0.245392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.057237 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.129963 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.079577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194664
Printed all double excitations greater than 0.045889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9795 %
Double Excitation Contribution : 5.0205 %
||T1||/||T2|| : 4.3495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.208316 |
| 1 3 | 3 1 | 60 | | 0.942069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.094018 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.078445 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.056844 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.194915
Printed all double excitations greater than 0.044813
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1246070113 3.3907292593
2 0.4078610521 11.0984637919
3 0.4495835879 12.2337917441
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.128817940858482
@@ 3 2 -459.845563900078957
@@ 3 3 -459.803841364269260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6137 %
Double Excitation Contribution (+/-): 0.2238 % / 1.1625 %
||T1||/||T2|| : 8.4341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.969931 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025835 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.066836 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.027642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198609
Printed all double excitations greater than 0.023548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4935 %
Double Excitation Contribution (+/-): 0.4682 % / 1.0383 %
||T1||/||T2|| : 8.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.885811 |
| 1 3 | 3 1 | 60 | | 0.375505 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.026469 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.046929 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.057281 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.026694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.198488
Printed all double excitations greater than 0.024548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1065 %
Double Excitation Contribution (+/-): 0.6307 % / 1.2627 %
||T1||/||T2|| : 7.1981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.328557 |
| 1 3 | 3 1 | 60 | | 0.912362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (+) 7832 | -0.039235 |
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.047395 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.043521 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.046230 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.031694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.198097
Printed all double excitations greater than 0.027521
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4908941801 13.3579101411
2 0.4929514181 13.4138904341
3 0.5495440828 14.9538551762
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.762530772041032
@@ 4 2 -459.760473534065909
@@ 4 3 -459.703880869383966
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8102 %
Double Excitation Contribution : 4.1898 %
||T1||/||T2|| : 4.7820
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 | 46 | | 0.670647 |
| 3 2 | 1 1 | 23 | | 0.670605 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043553 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064673 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050323 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043554 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.064679 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.195765
Printed all double excitations greater than 0.040938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9264 %
Double Excitation Contribution : 4.0736 %
||T1||/||T2|| : 4.8527
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 | 46 | | -0.664236 |
| 3 2 | 1 1 | 23 | | 0.664268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041170 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.064726 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041170 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041167 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.064724 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.195884
Printed all double excitations greater than 0.040366
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3284 %
Double Excitation Contribution : 3.6716 %
||T1||/||T2|| : 5.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.654429 |
| 3 2 | 2 1 | 24 | | -0.654719 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.055497 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.055463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.196294
Printed all double excitations greater than 0.038323
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4777085162 12.9991099755
2 0.4945423047 13.4571806617
3 0.5292734202 14.4022623904
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.775716435913182
@@ 4 2 -459.758882647424002
@@ 4 3 -459.724151531897746
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7273 %
Double Excitation Contribution (+/-): 0.3866 % / 0.8861 %
||T1||/||T2|| : 8.8074
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 | 46 | | 0.671141 |
| 3 2 | 1 1 | 23 | | 0.671142 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | -0.025803 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.031700 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.025804 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.031701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022563
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5636 %
Double Excitation Contribution (+/-): 0.4145 % / 1.0219 %
||T1||/||T2|| : 8.2835
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 | 46 | | 0.676086 |
| 3 2 | 1 1 | 23 | | -0.676085 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.026751 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.032914 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024423 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | -0.026751 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.032914 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.198558
Printed all double excitations greater than 0.023970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9268 %
Double Excitation Contribution (+/-): 0.3178 % / 0.7553 %
||T1||/||T2|| : 9.6012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.652928 |
| 3 2 | 2 1 | 24 | | 0.652971 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | -0.025294 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.025566 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | -0.025291 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.025563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020719
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.2534249521412448
Iter. 1: Coupled cluster CCSD energy : -460.2663784816419934
Iter. 2: Coupled cluster CCSD energy : -460.2739336977953144
Iter. 3: Coupled cluster CCSD energy : -460.2738256700337161
Iter. 4: Coupled cluster CCSD energy : -460.2739087440235153
Iter. 5: Coupled cluster CCSD energy : -460.2739249827551475
Iter. 6: Coupled cluster CCSD energy : -460.2739258019188355
Iter. 7: Coupled cluster CCSD energy : -460.2739266317598208
Iter. 8: Coupled cluster CCSD energy : -460.2739275286735392
Iter. 9: Coupled cluster CCSD energy : -460.2739272414736433
Iter. 10: Coupled cluster CCSD energy : -460.2739271579250726
Iter. 11: Coupled cluster CCSD energy : -460.2739271577202658
CCSD energy converged to within 0.10D-07 is -460.273927157720
Final 2-norm of the CC vector function: 1.40803035D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.2534249521
Total CCSD energy: -460.2739271577
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3094804683 8.4213919273
2 0.5006833955 13.6242882437
3 0.5239907528 14.2585136980
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.964446689461056
@@ 1 2 -459.773243762174502
@@ 1 3 -459.749936404880430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7387 %
Double Excitation Contribution : 7.2613 %
||T1||/||T2|| : 3.5737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.924164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.169003 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.078072 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.064819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.192602
Printed all double excitations greater than 0.053894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8287 %
Double Excitation Contribution : 18.1713 %
||T1||/||T2|| : 2.1221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 45 | | 0.776010 |
| 1 1 | 3 2 | 46 | | 0.249072 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.276557 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.177210 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.117231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8865
Printed all single excitations greater than 0.180918
Printed all double excitations greater than 0.085256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4643 %
Double Excitation Contribution : 29.5357 %
||T1||/||T2|| : 1.5446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.526720 |
| 1 1 | 3 2 | 46 | | 0.298895 |
| 2 2 | 1 1 | 87 | | 0.367242 |
| 3 3 | 1 1 | 110 | | 0.367242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.140703 |
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.290193 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.162254 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.130898 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | -0.130898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8950
Printed all single excitations greater than 0.167886
Printed all double excitations greater than 0.108694
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1362621269 3.7078810876
2 0.4582207315 12.4688203768
3 0.4876871550 13.2706425501
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.137665030847586
@@ 1 2 -459.815706426258316
@@ 1 3 -459.786240002678539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3763 %
Double Excitation Contribution (+/-): 0.1299 % / 0.4939 %
||T1||/||T2|| : 12.6223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.956707 |
| 1 1 | 2 2 | 45 | | 0.222427 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.016563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199375
Printed all double excitations greater than 0.015795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7327 %
Double Excitation Contribution (+/-): 0.3567 % / 0.9106 %
||T1||/||T2|| : 8.8266
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 | 87 | | 0.664774 |
| 3 3 | 1 1 | 110 | | 0.664774 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.036296 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.036296 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.027763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7418 %
Double Excitation Contribution (+/-): 0.2114 % / 1.0468 %
||T1||/||T2|| : 8.8588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.198738 |
| 1 1 | 2 2 | 45 | | 0.840853 |
| 2 2 | 2 1 | 88 | | 0.248419 |
| 3 3 | 2 1 | 111 | | 0.248419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.026240 |
| 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.024695 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.023591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.198738
Printed all double excitations greater than 0.022434
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321983923 3.5973012445
2 0.4221897147 11.4883665362
3 0.4614973151 12.5579807529
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.141728765433015
@@ 2 2 -459.851737443020454
@@ 2 3 -459.812429842627068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8581 %
Double Excitation Contribution : 12.1419 %
||T1||/||T2|| : 2.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.917085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.267498 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.085634 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.070401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187465
Printed all double excitations greater than 0.069691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7560 %
Double Excitation Contribution : 7.2440 %
||T1||/||T2|| : 3.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.869557 |
| 1 2 | 3 1 | 49 | | 0.350734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.091115 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.057520 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.133849 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.073101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192620
Printed all double excitations greater than 0.053829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9610 %
Double Excitation Contribution : 6.0390 %
||T1||/||T2|| : 3.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.293180 |
| 1 2 | 3 1 | 49 | | 0.903658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.070208 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.049433 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.095789 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.091630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049149
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1196346333 3.2554239703
2 0.4062621134 11.0549544581
3 0.4546426820 12.3714566993
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.154292524467508
@@ 2 2 -459.867665044303919
@@ 2 3 -459.819284475678387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2179 %
Double Excitation Contribution (+/-): 0.1470 % / 2.6352 %
||T1||/||T2|| : 5.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.960689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.121431 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.043609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6378 %
Double Excitation Contribution (+/-): 0.3715 % / 1.9907 %
||T1||/||T2|| : 6.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.841946 |
| 1 2 | 3 1 | 49 | | 0.447432 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.073706 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.037678 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.068120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0326 %
Double Excitation Contribution (+/-): 0.4135 % / 1.5539 %
||T1||/||T2|| : 7.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.375996 |
| 1 2 | 3 1 | 49 | | 0.878798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030498 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.036200 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.056184 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | (-) 6380 | 0.046939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1321983923 3.5973012445
2 0.4221897147 11.4883665362
3 0.4614973151 12.5579807529
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.141728765432958
@@ 3 2 -459.851737443020397
@@ 3 3 -459.812429842626955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8581 %
Double Excitation Contribution : 12.1419 %
||T1||/||T2|| : 2.6900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.917085 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.267498 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.085634 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.070401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.187465
Printed all double excitations greater than 0.069691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7560 %
Double Excitation Contribution : 7.2440 %
||T1||/||T2|| : 3.5783
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.869557 |
| 1 3 | 3 1 | 60 | | 0.350734 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.091115 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.057520 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.133849 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.073101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.192620
Printed all double excitations greater than 0.053829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9610 %
Double Excitation Contribution : 6.0390 %
||T1||/||T2|| : 3.9445
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.293180 |
| 1 3 | 3 1 | 60 | | 0.903658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.091630 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.095789 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.049433 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.070208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.193867
Printed all double excitations greater than 0.049149
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1196346333 3.2554239703
2 0.4062621134 11.0549544581
3 0.4546426820 12.3714566993
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.154292524467451
@@ 3 2 -459.867665044303862
@@ 3 3 -459.819284475678273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2179 %
Double Excitation Contribution (+/-): 0.1470 % / 2.6352 %
||T1||/||T2|| : 5.9113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.960689 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.121431 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.043609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033359
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6378 %
Double Excitation Contribution (+/-): 0.3715 % / 1.9907 %
||T1||/||T2|| : 6.4291
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.841946 |
| 1 3 | 3 1 | 60 | | 0.447432 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.073706 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.037678 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.068120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197624
Printed all double excitations greater than 0.030739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0326 %
Double Excitation Contribution (+/-): 0.4135 % / 1.5539 %
||T1||/||T2|| : 7.0589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.375996 |
| 1 3 | 3 1 | 60 | | 0.878798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | (-) 7832 | 0.046939 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.036200 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.056184 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028053
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4893758057 13.3165930712
2 0.4912732386 13.3682248486
3 0.5464118490 14.8686227587
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.784551352047174
@@ 4 2 -459.782653919083316
@@ 4 3 -459.727515308768830
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4823 %
Double Excitation Contribution : 5.5177 %
||T1||/||T2|| : 4.1381
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 | 46 | | 0.668236 |
| 3 2 | 1 1 | 23 | | 0.668234 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.070563 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.055024 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.070564 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.055024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.194404
Printed all double excitations greater than 0.046980
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6560 %
Double Excitation Contribution : 5.3440 %
||T1||/||T2|| : 4.2086
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 | 46 | | -0.662288 |
| 3 2 | 1 1 | 23 | | 0.662291 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.070686 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.070686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.194583
Printed all double excitations greater than 0.046234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9664 %
Double Excitation Contribution : 5.0336 %
||T1||/||T2|| : 4.3436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.648201 |
| 3 2 | 2 1 | 24 | | -0.648133 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | 0.049596 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | -0.049604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9193
Printed all single excitations greater than 0.194901
Printed all double excitations greater than 0.044871
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4768336629 12.9753040047
2 0.4927819456 13.4092788526
3 0.5267024414 14.3323024973
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.797093494845683
@@ 4 2 -459.781145212151444
@@ 4 3 -459.747224716320204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5519 %
Double Excitation Contribution (+/-): 0.2691 % / 1.1791 %
||T1||/||T2|| : 8.2496
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 | 46 | | 0.672926 |
| 3 2 | 1 1 | 23 | | 0.672926 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.036823 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.036823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.198547
Printed all double excitations greater than 0.024068
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3609 %
Double Excitation Contribution (+/-): 0.2750 % / 1.3641 %
||T1||/||T2|| : 7.7465
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 | 46 | | 0.679138 |
| 3 2 | 1 1 | 23 | | -0.679138 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.036886 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.026649 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.036886 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.026649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198354
Printed all double excitations greater than 0.025606
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6046 %
Double Excitation Contribution (+/-): 0.2108 % / 1.1846 %
||T1||/||T2|| : 8.4061
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.650685 |
| 3 2 | 2 1 | 24 | | 0.650688 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.024269 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.024268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9208
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023626
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -460.2739271577202658
Iter. 1: Coupled cluster CC3 energy : -460.2852012040426644
Iter. 2: Coupled cluster CC3 energy : -460.2857147331309875
Iter. 3: Coupled cluster CC3 energy : -460.2861476198772834
Iter. 4: Coupled cluster CC3 energy : -460.2861925897479409
Iter. 5: Coupled cluster CC3 energy : -460.2861869883905683
Iter. 6: Coupled cluster CC3 energy : -460.2861881968069611
Iter. 7: Coupled cluster CC3 energy : -460.2861886833867402
Iter. 8: Coupled cluster CC3 energy : -460.2861883285052613
Iter. 9: Coupled cluster CC3 energy : -460.2861882526722752
Iter. 10: Coupled cluster CC3 energy : -460.2861882204597919
Iter. 11: Coupled cluster CC3 energy : -460.2861882142045147
CC3 energy converged to within 0.10D-07 is -460.286188214205
Final 2-norm of the CC vector function: 4.72432931D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.2739271577
Total CC3 energy: -460.2861882142
+--------------------------------------------+
! 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: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.523991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3021126176 8.2209025118
2 0.4703811366 12.7997218343
3 0.5056409787 13.7591909445
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.984075596617117
@@ 1 2 -459.815807077560692
@@ 1 3 -459.780547235473705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8853 %
Double Excitation Contribution : 9.1147 %
||T1||/||T2|| : 3.1577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.918896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.202228 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.092399 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190668
Printed all double excitations greater than 0.060381
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1401 %
Double Excitation Contribution : 57.8599 %
||T1||/||T2|| : 0.8534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.366958 |
| 1 1 | 1 2 | 44 | | -0.230464 |
| 1 1 | 2 2 | 45 | | 0.403621 |
| 1 1 | 6 2 | 49 | | 0.148981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.475375 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.217300 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.279455 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.279455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8957
Printed all single excitations greater than 0.129831
Printed all double excitations greater than 0.152131
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8132 %
Double Excitation Contribution : 17.1868 %
||T1||/||T2|| : 2.1951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.289171 |
| 1 1 | 2 2 | 45 | | 0.671740 |
| 1 1 | 3 2 | 46 | | 0.307247 |
| 2 2 | 1 1 | 87 | | 0.287121 |
| 3 3 | 1 1 | 110 | | 0.287121 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.120609 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.087673 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.144797 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | -0.144797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9264
Printed all single excitations greater than 0.182003
Printed all double excitations greater than 0.082914
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505641
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302218 8.223774
2 0.470873 12.813094
3 0.505769 13.762682
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302217 8.223756
2 0.470870 12.813024
3 0.505769 13.762666
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.780419529020151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8999 %
Double Excitation Contribution : 9.1001 %
||T1||/||T2|| : 3.1605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.918931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.201977 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.092308 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190683
Printed all double excitations greater than 0.060333
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.4552 %
Double Excitation Contribution : 57.5448 %
||T1||/||T2|| : 0.8589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.367032 |
| 1 1 | 1 2 | 44 | | -0.230331 |
| 1 1 | 2 2 | 45 | | 0.406959 |
| 1 1 | 6 2 | 49 | | 0.149017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.475193 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.217962 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.277018 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.277018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8958
Printed all single excitations greater than 0.130315
Printed all double excitations greater than 0.151717
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7802 %
Double Excitation Contribution : 17.2198 %
||T1||/||T2|| : 2.1925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.291404 |
| 1 1 | 2 2 | 45 | | 0.669542 |
| 1 1 | 3 2 | 46 | | 0.307285 |
| 2 2 | 1 1 | 87 | | 0.288402 |
| 3 3 | 1 1 | 110 | | 0.288402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.120890 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.086846 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | -0.144743 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | -0.144743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9263
Printed all single excitations greater than 0.181967
Printed all double excitations greater than 0.082993
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.470870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302411 8.229018
2 0.471771 12.837534
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.471771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.302407 8.228902
2 0.471754 12.837076
Converged root to diff. 0.000017 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.814434320217856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9269 %
Double Excitation Contribution : 9.0731 %
||T1||/||T2|| : 3.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.918987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.201534 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.092110 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.190711
Printed all double excitations greater than 0.060243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.0450 %
Double Excitation Contribution : 56.9550 %
||T1||/||T2|| : 0.8694
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.367046 |
| 1 1 | 1 2 | 44 | | -0.229990 |
| 1 1 | 2 2 | 45 | | 0.413379 |
| 1 1 | 6 2 | 49 | | 0.148931 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.474640 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.219139 |
| 1 1 2 2 | 1 1 1 1 | 47 47 | 9906 | 0.272587 |
| 1 1 3 3 | 1 1 1 1 | 58 58 | 15539 | 0.272587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8959
Printed all single excitations greater than 0.131217
Printed all double excitations greater than 0.150937
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.302407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303270 8.252402
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303267 8.252308
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.982921455114706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0483 %
Double Excitation Contribution : 8.9517 %
||T1||/||T2|| : 3.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.919253 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | -0.199477 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | -0.091243 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | -0.062991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.190838
Printed all double excitations greater than 0.059839
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.487687
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387851123 3.7765350122
2 0.4572970874 12.4436867431
3 0.4861260330 13.2281622594
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.147403101948385
@@ 1 2 -459.828891126812323
@@ 1 3 -459.800062181169551
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.1521 % / 0.5649 %
||T1||/||T2|| : 11.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.956760 |
| 1 1 | 2 2 | 45 | | 0.221412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017639 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2543 %
Double Excitation Contribution (+/-): 0.5070 % / 1.2387 %
||T1||/||T2|| : 7.5022
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 | 87 | | 0.662436 |
| 3 3 | 1 1 | 110 | | 0.662436 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.026886 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.046355 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.026886 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.046355 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2288 %
Double Excitation Contribution (+/-): 0.2838 % / 1.4874 %
||T1||/||T2|| : 7.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264815 |
| 1 1 | 2 2 | 45 | | 0.786202 |
| 2 2 | 2 1 | 88 | | 0.287532 |
| 3 3 | 2 1 | 111 | | 0.287532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.039298 |
| 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.029026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026617
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.486126
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138785 3.776533
2 0.457293 12.443568
3 0.486127 13.228182
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.800061458200560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2830 %
Double Excitation Contribution (+/-): 0.1521 % / 0.5649 %
||T1||/||T2|| : 11.7671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.956760 |
| 1 1 | 2 2 | 45 | | 0.221412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017639 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199282
Printed all double excitations greater than 0.016935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2543 %
Double Excitation Contribution (+/-): 0.5070 % / 1.2387 %
||T1||/||T2|| : 7.5022
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 | 87 | | 0.662435 |
| 3 3 | 1 1 | 110 | | 0.662435 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.026886 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.046355 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.026886 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.046355 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.198247
Printed all double excitations greater than 0.026425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2288 %
Double Excitation Contribution (+/-): 0.2838 % / 1.4874 %
||T1||/||T2|| : 7.4471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.264815 |
| 1 1 | 2 2 | 45 | | 0.786203 |
| 2 2 | 2 1 | 88 | | 0.287534 |
| 3 3 | 2 1 | 111 | | 0.287534 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.039298 |
| 1 1 1 1 | 1 2 2 1 | 44 2 | (-) 948 | 0.029026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9252
Printed all single excitations greater than 0.198221
Printed all double excitations greater than 0.026617
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138805 3.777069
2 0.457303 12.443837
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.828885604218897
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2840 %
Double Excitation Contribution (+/-): 0.1518 % / 0.5642 %
||T1||/||T2|| : 11.7754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.956764 |
| 1 1 | 2 2 | 45 | | 0.221417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017614 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2634 %
Double Excitation Contribution (+/-): 0.5036 % / 1.2330 %
||T1||/||T2|| : 7.5222
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 | 87 | | 0.662465 |
| 3 3 | 1 1 | 110 | | 0.662465 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.026747 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | 0.046173 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.026747 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | 0.046173 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.032875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.198256
Printed all double excitations greater than 0.026356
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.138805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139010 3.782659
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139010 3.782659
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.147178059506814
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2949 %
Double Excitation Contribution (+/-): 0.1489 % / 0.5562 %
||T1||/||T2|| : 11.8666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.956761 |
| 1 1 | 2 2 | 45 | | 0.221548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | (-) 947 | 0.017309 |
| 1 1 1 1 | 6 1 2 1 | 49 1 | (-) 1177 | -0.017854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199294
Printed all double excitations greater than 0.016795
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1223906747 3.3304196731
2 0.4176796771 11.3656421710
3 0.4575010046 12.4492356117
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.163797539498489
@@ 2 2 -459.868508537076821
@@ 2 3 -459.828687209638417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8324 %
Double Excitation Contribution : 16.1676 %
||T1||/||T2|| : 2.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.894577 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.321292 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.096256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183120
Printed all double excitations greater than 0.080418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7729 %
Double Excitation Contribution : 11.2271 %
||T1||/||T2|| : 2.8119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.190266 |
| 1 2 | 2 1 | 48 | | 0.857247 |
| 1 2 | 3 1 | 49 | | 0.306995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.147122 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.182430 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.086917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3964 %
Double Excitation Contribution : 8.6036 %
||T1||/||T2|| : 3.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.237138 |
| 1 2 | 3 1 | 49 | | 0.909827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084084 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.061724 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.122853 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.125102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.058664
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122413 3.331032
2 0.417686 11.365822
3 0.457507 12.449405
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.828680968858123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8336 %
Double Excitation Contribution : 16.1664 %
||T1||/||T2|| : 2.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.894591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.321277 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.096248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183121
Printed all double excitations greater than 0.080415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7789 %
Double Excitation Contribution : 11.2211 %
||T1||/||T2|| : 2.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.190214 |
| 1 2 | 2 1 | 48 | | 0.857269 |
| 1 2 | 3 1 | 49 | | 0.307074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.147123 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.182337 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.086870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.188445
Printed all double excitations greater than 0.066996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4019 %
Double Excitation Contribution : 8.5981 %
||T1||/||T2|| : 3.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | -0.237213 |
| 1 2 | 3 1 | 49 | | 0.909840 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.084048 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.061692 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.122788 |
| 1 1 2 1 | 34 21 1 2 | 80 64 | 6380 | -0.125037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191209
Printed all double excitations greater than 0.058645
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122647 3.337402
2 0.417762 11.367874
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.868426528017721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9285 %
Double Excitation Contribution : 16.0715 %
||T1||/||T2|| : 2.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.895132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.320059 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.096069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183225
Printed all double excitations greater than 0.080179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8951 %
Double Excitation Contribution : 11.1049 %
||T1||/||T2|| : 2.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.189215 |
| 1 2 | 2 1 | 48 | | 0.857891 |
| 1 2 | 3 1 | 49 | | 0.307669 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.145552 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | -0.181043 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.086522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066648
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124189 3.379357
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124182 3.379173
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.162005881686866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4643 %
Double Excitation Contribution : 15.5357 %
||T1||/||T2|| : 2.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.898204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.313146 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.094994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.183809
Printed all double excitations greater than 0.078831
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.454643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1125134633 3.0616470793
2 0.4002847126 10.8923011083
3 0.4422061844 12.0330423849
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.173674750881332
@@ 2 2 -459.885903501590974
@@ 2 3 -459.843982029760355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2155 %
Double Excitation Contribution (+/-): 0.1812 % / 3.6033 %
||T1||/||T2|| : 5.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.954701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.148755 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.049630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5273 %
Double Excitation Contribution (+/-): 0.7710 % / 5.7017 %
||T1||/||T2|| : 3.8012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.220898 |
| 1 2 | 2 1 | 48 | | 0.823589 |
| 1 2 | 3 1 | 49 | | 0.411243 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.178111 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.065071 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.100132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193419
Printed all double excitations greater than 0.050883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5327 %
Double Excitation Contribution (+/-): 1.4378 % / 42.0295 %
||T1||/||T2|| : 1.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.316459 |
| 1 2 | 2 1 | 48 | | 0.361097 |
| 1 2 | 3 1 | 49 | | 0.468965 |
| 1 2 | 6 1 | 52 | | -0.287677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.597832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.150376
Printed all double excitations greater than 0.131860
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112571 3.063205
2 0.400342 10.893855
3 0.442491 12.040781
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112570 3.063191
2 0.400342 10.893858
3 0.442485 12.040641
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.843702775241127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2229 %
Double Excitation Contribution (+/-): 0.1809 % / 3.5962 %
||T1||/||T2|| : 5.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.954750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.148560 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.049601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5897 %
Double Excitation Contribution (+/-): 0.7658 % / 5.6445 %
||T1||/||T2|| : 3.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.219998 |
| 1 2 | 2 1 | 48 | | 0.824000 |
| 1 2 | 3 1 | 49 | | 0.411590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.176834 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.064781 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.099870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193484
Printed all double excitations greater than 0.050637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5819 %
Double Excitation Contribution (+/-): 1.4513 % / 41.9668 %
||T1||/||T2|| : 1.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.317511 |
| 1 2 | 2 1 | 48 | | 0.352931 |
| 1 2 | 3 1 | 49 | | 0.476411 |
| 1 2 | 6 1 | 52 | | -0.286082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.597094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.150442
Printed all double excitations greater than 0.131785
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112759 3.068334
2 0.400522 10.898771
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112759 3.068331
2 0.400523 10.898780
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.885665403762630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2477 %
Double Excitation Contribution (+/-): 0.1800 % / 3.5723 %
||T1||/||T2|| : 5.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.954910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.147919 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.049496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7861 %
Double Excitation Contribution (+/-): 0.7489 % / 5.4650 %
||T1||/||T2|| : 3.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.217226 |
| 1 2 | 2 1 | 48 | | 0.825411 |
| 1 2 | 3 1 | 49 | | 0.412268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.172846 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.063796 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | 0.098968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193686
Printed all double excitations greater than 0.049855
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113927 3.100101
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113926 3.100081
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.172262334984623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3860 %
Double Excitation Contribution (+/-): 0.1749 % / 3.4391 %
||T1||/||T2|| : 5.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.955792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.144315 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.048872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038021
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.461497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1223906747 3.3304196731
2 0.4176796771 11.3656421710
3 0.4575010046 12.4492356117
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.163797539498489
@@ 3 2 -459.868508537076877
@@ 3 3 -459.828687209638417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8324 %
Double Excitation Contribution : 16.1676 %
||T1||/||T2|| : 2.2771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.894577 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.321292 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.096256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183120
Printed all double excitations greater than 0.080418
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7729 %
Double Excitation Contribution : 11.2271 %
||T1||/||T2|| : 2.8119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.190266 |
| 1 3 | 2 1 | 59 | | 0.857247 |
| 1 3 | 3 1 | 60 | | 0.306995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.147122 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.182430 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.086917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.188439
Printed all double excitations greater than 0.067014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3964 %
Double Excitation Contribution : 8.6036 %
||T1||/||T2|| : 3.2593
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.237138 |
| 1 3 | 3 1 | 60 | | 0.909827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.125102 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.122853 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.061724 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191203
Printed all double excitations greater than 0.058664
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.457501
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122413 3.331032
2 0.417686 11.365822
3 0.457507 12.449405
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.828680968858123
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8336 %
Double Excitation Contribution : 16.1664 %
||T1||/||T2|| : 2.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.894591 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.321277 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.096248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.183121
Printed all double excitations greater than 0.080415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7789 %
Double Excitation Contribution : 11.2211 %
||T1||/||T2|| : 2.8128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.190214 |
| 1 3 | 2 1 | 59 | | 0.857269 |
| 1 3 | 3 1 | 60 | | 0.307074 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.147123 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.182337 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.086870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.188445
Printed all double excitations greater than 0.066996
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4019 %
Double Excitation Contribution : 8.5981 %
||T1||/||T2|| : 3.2604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | -0.237213 |
| 1 3 | 3 1 | 60 | | 0.909840 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 36 2 2 | 32 79 | 7832 | -0.125037 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.122788 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.061692 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.084048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191209
Printed all double excitations greater than 0.058645
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122647 3.337402
2 0.417762 11.367874
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.868426528017721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9285 %
Double Excitation Contribution : 16.0715 %
||T1||/||T2|| : 2.2852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.895132 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.320059 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.096069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.183225
Printed all double excitations greater than 0.080179
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8951 %
Double Excitation Contribution : 11.1049 %
||T1||/||T2|| : 2.8293
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.189215 |
| 1 3 | 2 1 | 59 | | 0.857891 |
| 1 3 | 3 1 | 60 | | 0.307669 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.145552 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | -0.181043 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.086522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.188568
Printed all double excitations greater than 0.066648
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124189 3.379357
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124182 3.379173
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.162005881686923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4643 %
Double Excitation Contribution : 15.5357 %
||T1||/||T2|| : 2.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.898204 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.313146 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.094994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.183809
Printed all double excitations greater than 0.078831
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.454643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1125134633 3.0616470793
2 0.4002847126 10.8923011083
3 0.4422061844 12.0330423849
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.173674750881389
@@ 3 2 -459.885903501590974
@@ 3 3 -459.843982029760411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2155 %
Double Excitation Contribution (+/-): 0.1812 % / 3.6033 %
||T1||/||T2|| : 5.0422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.954701 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.148755 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.049630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196179
Printed all double excitations greater than 0.038908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5273 %
Double Excitation Contribution (+/-): 0.7710 % / 5.7017 %
||T1||/||T2|| : 3.8012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.220898 |
| 1 3 | 2 1 | 59 | | 0.823589 |
| 1 3 | 3 1 | 60 | | 0.411243 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.178111 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.065071 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.100132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193419
Printed all double excitations greater than 0.050883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5327 %
Double Excitation Contribution (+/-): 1.4378 % / 42.0295 %
||T1||/||T2|| : 1.1404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.316459 |
| 1 3 | 2 1 | 59 | | 0.361097 |
| 1 3 | 3 1 | 60 | | 0.468965 |
| 1 3 | 6 1 | 63 | | -0.287677 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.597832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.150376
Printed all double excitations greater than 0.131860
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442206
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112571 3.063205
2 0.400342 10.893855
3 0.442491 12.040781
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112570 3.063191
2 0.400342 10.893858
3 0.442485 12.040641
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.843702775241070
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2229 %
Double Excitation Contribution (+/-): 0.1809 % / 3.5962 %
||T1||/||T2|| : 5.0473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.954750 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.148560 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.049601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196187
Printed all double excitations greater than 0.038870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8939 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5897 %
Double Excitation Contribution (+/-): 0.7658 % / 5.6445 %
||T1||/||T2|| : 3.8210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.219998 |
| 1 3 | 2 1 | 59 | | 0.824000 |
| 1 3 | 3 1 | 60 | | 0.411590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.176834 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.064781 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.099870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193484
Printed all double excitations greater than 0.050637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.5819 %
Double Excitation Contribution (+/-): 1.4513 % / 41.9668 %
||T1||/||T2|| : 1.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.317511 |
| 1 3 | 2 1 | 59 | | 0.352931 |
| 1 3 | 3 1 | 60 | | 0.476411 |
| 1 3 | 6 1 | 63 | | -0.286082 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.597094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.150442
Printed all double excitations greater than 0.131785
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112759 3.068334
2 0.400522 10.898771
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400522
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112759 3.068331
2 0.400523 10.898780
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.885665403762630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2477 %
Double Excitation Contribution (+/-): 0.1800 % / 3.5723 %
||T1||/||T2|| : 5.0646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.954910 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.147919 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.049496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196212
Printed all double excitations greater than 0.038742
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7861 %
Double Excitation Contribution (+/-): 0.7489 % / 5.4650 %
||T1||/||T2|| : 3.8850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.217226 |
| 1 3 | 2 1 | 59 | | 0.825411 |
| 1 3 | 3 1 | 60 | | 0.412268 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.172846 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.063796 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | 0.098968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.193686
Printed all double excitations greater than 0.049855
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113927 3.100101
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.113927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.113926 3.100081
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.172262334984623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3860 %
Double Excitation Contribution (+/-): 0.1749 % / 3.4391 %
||T1||/||T2|| : 5.1643
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.955792 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.144315 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.048872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038021
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.546412
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4834551428 13.1554836397
2 0.4876384453 13.2693170895
3 0.4889368607 13.3046487715
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.802733071379919
@@ 4 2 -459.798549768946373
@@ 4 3 -459.797251353482920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.5425 %
Double Excitation Contribution : 87.4575 %
||T1||/||T2|| : 0.3787
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 | 46 | | -0.248662 |
| 3 2 | 1 1 | 23 | | -0.248663 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.869991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.070831
Printed all double excitations greater than 0.187037
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.0196 %
Double Excitation Contribution : 19.9804 %
||T1||/||T2|| : 2.0012
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 | 46 | | 0.607013 |
| 3 2 | 1 1 | 23 | | 0.607010 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.340673 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.091953 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | -0.091953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.178907
Printed all double excitations greater than 0.089399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6866 %
Double Excitation Contribution : 7.3134 %
||T1||/||T2|| : 3.5600
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 | 46 | | -0.653440 |
| 3 2 | 1 1 | 23 | | 0.653441 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.093203 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.093203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.192548
Printed all double excitations greater than 0.054087
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485931 13.222849
2 0.488794 13.300769
3 0.488987 13.306007
Converged root to diff. -0.000050 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.797201430591429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.3362 %
Double Excitation Contribution : 45.6638 %
||T1||/||T2|| : 1.0908
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 | 46 | | -0.513552 |
| 3 2 | 1 1 | 23 | | -0.513552 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.602159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.147426
Printed all double excitations greater than 0.135150
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.5237 %
Double Excitation Contribution : 59.4763 %
||T1||/||T2|| : 0.8254
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 | 46 | | 0.420887 |
| 2 3 | 2 1 | 47 | | -0.154461 |
| 3 2 | 1 1 | 23 | | 0.420887 |
| 3 2 | 2 1 | 24 | | -0.154461 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.698227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.127317
Printed all double excitations greater than 0.154242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7581 %
Double Excitation Contribution : 7.2419 %
||T1||/||T2|| : 3.5789
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 | 46 | | -0.653723 |
| 3 2 | 1 1 | 23 | | 0.653723 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | 12948 | -0.092331 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | 15984 | 0.092331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.192622
Printed all double excitations greater than 0.053822
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488794
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.485934 13.222947
2 0.488799 13.300902
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.797389039432744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4741 %
Double Excitation Contribution : 45.5259 %
||T1||/||T2|| : 1.0939
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 | 46 | | -0.514185 |
| 3 2 | 1 1 | 23 | | -0.514185 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.601078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.147613
Printed all double excitations greater than 0.134946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.3932 %
Double Excitation Contribution : 59.6068 %
||T1||/||T2|| : 0.8232
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 | 46 | | 0.420155 |
| 2 3 | 2 1 | 47 | | -0.154356 |
| 3 2 | 1 1 | 23 | | 0.420155 |
| 3 2 | 2 1 | 24 | | -0.154356 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.699107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.127111
Printed all double excitations greater than 0.154411
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.485934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.486007 13.224918
Converged root to diff. -0.000072 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.800181406376225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.0868 %
Double Excitation Contribution : 42.9132 %
||T1||/||T2|| : 1.1534
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 | 46 | | -0.526031 |
| 3 2 | 1 1 | 23 | | -0.526031 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | 5747 | 0.580208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.151112
Printed all double excitations greater than 0.131016
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.526702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4346184247 11.8265689397
2 0.4752245636 12.9315181870
3 0.4909384883 13.3591158292
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.851569789489133
@@ 4 2 -459.810963650571182
@@ 4 3 -459.795249725880922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3257 %
Double Excitation Contribution (+/-): 0.2490 % / 98.4253 %
||T1||/||T2|| : 0.1159
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 | 46 | | -0.055643 |
| 2 3 | 2 1 | 47 | | -0.052087 |
| 3 2 | 1 1 | 23 | | 0.055643 |
| 3 2 | 2 1 | 24 | | 0.052087 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.928231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.023028
Printed all double excitations greater than 0.198670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9770 %
Double Excitation Contribution (+/-): 0.3889 % / 1.6341 %
||T1||/||T2|| : 6.9592
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 | 46 | | 0.670267 |
| 3 2 | 1 1 | 23 | | 0.670267 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.048193 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.048193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.197967
Printed all double excitations greater than 0.028447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6839 %
Double Excitation Contribution (+/-): 0.4129 % / 1.9032 %
||T1||/||T2|| : 6.4943
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 | 46 | | 0.674330 |
| 3 2 | 1 1 | 23 | | -0.674330 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.049469 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.049469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.030437
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.490938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.436905 11.888788
2 0.475241 12.931976
3 0.490973 13.360051
Converged root to diff. -0.000034 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.795215373945325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4224 %
Double Excitation Contribution (+/-): 0.2510 % / 98.3266 %
||T1||/||T2|| : 0.1201
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 | 46 | | -0.058942 |
| 2 3 | 2 1 | 47 | | -0.052931 |
| 3 2 | 1 1 | 23 | | 0.058942 |
| 3 2 | 2 1 | 24 | | 0.052931 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.927132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.023853
Printed all double excitations greater than 0.198573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9905 %
Double Excitation Contribution (+/-): 0.3851 % / 1.6244 %
||T1||/||T2|| : 6.9831
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 | 46 | | 0.670317 |
| 3 2 | 1 1 | 23 | | 0.670317 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.047954 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.047954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6991 %
Double Excitation Contribution (+/-): 0.4086 % / 1.8922 %
||T1||/||T2|| : 6.5163
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 | 46 | | 0.674388 |
| 3 2 | 1 1 | 23 | | -0.674388 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.049188 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.049188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030337
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437876 11.915221
2 0.475245 12.932078
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.810943063023217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4686 %
Double Excitation Contribution (+/-): 0.2518 % / 98.2796 %
||T1||/||T2|| : 0.1221
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 | 46 | | -0.060289 |
| 2 3 | 2 1 | 47 | | -0.053512 |
| 3 2 | 1 1 | 23 | | 0.060288 |
| 3 2 | 2 1 | 24 | | 0.053512 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.926643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.024237
Printed all double excitations greater than 0.198526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9948 %
Double Excitation Contribution (+/-): 0.3840 % / 1.6212 %
||T1||/||T2|| : 6.9907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.670330 |
| 3 2 | 1 1 | 23 | | 0.670330 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | 0.047891 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | 0.047891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.197985
Printed all double excitations greater than 0.028321
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440110 11.976002
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439980 11.972464
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439987 11.972668
Converged root to diff. -0.000007 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.846200764861180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5796 %
Double Excitation Contribution (+/-): 0.2536 % / 98.1668 %
||T1||/||T2|| : 0.1267
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 | 46 | | -0.063898 |
| 2 3 | 2 1 | 47 | | -0.054332 |
| 3 2 | 1 1 | 23 | | 0.063898 |
| 3 2 | 2 1 | 24 | | 0.054332 |
+-----------------------------------------------------------------------------+
| 4 1 2 2 | 1 12 1 1 | 47 58 | (-) 5747 | -0.925524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.025136
Printed all double excitations greater than 0.198414
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0185335909
Total MP2 energy: -460.2518643284
Total CC2 energy: -460.2534249521
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3121961 | 8.49529 | 68519.126 | 96.65 |
| ^1A1 | 2 | 0.5094621 | 13.86317 | 111814.008 | 96.13 |
| ^1A1 | 3 | 0.5451906 | 14.83539 | 119655.499 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1350593 | 3.67515 | 29642.097 | 99.54 |
| ^3A1 | 2 | 0.4589791 | 12.48946 | 100734.278 | 98.91 |
| ^3A1 | 3 | 0.4877592 | 13.27260 | 107050.779 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1408450 | 3.83259 | 30911.911 | 94.17 |
| ^1B1 | 2 | 0.4216972 | 11.47496 | 92551.838 | 94.74 |
| ^1B1 | 3 | 0.4574937 | 12.44904 | 100408.262 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1246070 | 3.39073 | 27348.078 | 98.61 |
| ^3B1 | 2 | 0.4078611 | 11.09846 | 89515.153 | 98.49 |
| ^3B1 | 3 | 0.4495836 | 12.23379 | 98672.191 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1408450 | 3.83259 | 30911.911 | 94.17 |
| ^1B2 | 2 | 0.4216972 | 11.47496 | 92551.838 | 94.74 |
| ^1B2 | 3 | 0.4574937 | 12.44904 | 100408.262 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1246070 | 3.39073 | 27348.078 | 98.61 |
| ^3B2 | 2 | 0.4078611 | 11.09846 | 89515.153 | 98.49 |
| ^3B2 | 3 | 0.4495836 | 12.23379 | 98672.191 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4908942 | 13.35791 | 107738.818 | 95.81 |
| ^1A2 | 2 | 0.4929514 | 13.41389 | 108190.330 | 95.93 |
| ^1A2 | 3 | 0.5495441 | 14.95386 | 120610.984 | 96.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4777085 | 12.99911 | 104844.900 | 98.73 |
| ^3A2 | 2 | 0.4945423 | 13.45718 | 108539.489 | 98.56 |
| ^3A2 | 3 | 0.5292734 | 14.40226 | 116162.088 | 98.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9412288393
2 ^1A1 -459.7439628405
3 ^1A1 -459.7082343796
1 ^3A1 -460.1183656191
2 ^3A1 -459.7944458054
3 ^3A1 -459.7656657097
1 ^1B1 -460.1125799233
2 ^1B1 -459.8317277478
3 ^1B1 -459.7959312461
1 ^3B1 -460.1288179409
2 ^3B1 -459.8455639001
3 ^3B1 -459.8038413643
1 ^1B2 -460.1125799233
2 ^1B2 -459.8317277478
3 ^1B2 -459.7959312461
1 ^3B2 -460.1288179409
2 ^3B2 -459.8455639001
3 ^3B2 -459.8038413643
1 ^1A2 -459.7625307720
2 ^1A2 -459.7604735341
3 ^1A2 -459.7038808694
1 ^3A2 -459.7757164359
2 ^3A2 -459.7588826474
3 ^3A2 -459.7241515319
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.2534249521
Total CCSD energy: -460.2739271577
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3094805 | 8.42139 | 67923.111 | 92.74 |
| ^1A1 | 2 | 0.5006834 | 13.62429 | 109887.303 | 81.83 |
| ^1A1 | 3 | 0.5239908 | 14.25851 | 115002.676 | 70.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1362621 | 3.70788 | 29906.080 | 99.38 |
| ^3A1 | 2 | 0.4582207 | 12.46882 | 100567.825 | 98.73 |
| ^3A1 | 3 | 0.4876872 | 13.27064 | 107034.958 | 98.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1321984 | 3.59730 | 29014.193 | 87.86 |
| ^1B1 | 2 | 0.4221897 | 11.48837 | 92659.931 | 92.76 |
| ^1B1 | 3 | 0.4614973 | 12.55798 | 101286.952 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1196346 | 3.25542 | 26256.767 | 97.22 |
| ^3B1 | 2 | 0.4062621 | 11.05495 | 89164.227 | 97.64 |
| ^3B1 | 3 | 0.4546427 | 12.37146 | 99782.534 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1321984 | 3.59730 | 29014.193 | 87.86 |
| ^1B2 | 2 | 0.4221897 | 11.48837 | 92659.931 | 92.76 |
| ^1B2 | 3 | 0.4614973 | 12.55798 | 101286.952 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1196346 | 3.25542 | 26256.767 | 97.22 |
| ^3B2 | 2 | 0.4062621 | 11.05495 | 89164.227 | 97.64 |
| ^3B2 | 3 | 0.4546427 | 12.37146 | 99782.534 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4893758 | 13.31659 | 107405.574 | 94.48 |
| ^1A2 | 2 | 0.4912732 | 13.36822 | 107822.012 | 94.66 |
| ^1A2 | 3 | 0.5464118 | 14.86862 | 119923.538 | 94.97 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4768337 | 12.97530 | 104652.891 | 98.55 |
| ^3A2 | 2 | 0.4927819 | 13.40928 | 108153.135 | 98.36 |
| ^3A2 | 3 | 0.5267024 | 14.33230 | 115597.823 | 98.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9644466895
2 ^1A1 -459.7732437622
3 ^1A1 -459.7499364049
1 ^3A1 -460.1376650308
2 ^3A1 -459.8157064263
3 ^3A1 -459.7862400027
1 ^1B1 -460.1417287654
2 ^1B1 -459.8517374430
3 ^1B1 -459.8124298426
1 ^3B1 -460.1542925245
2 ^3B1 -459.8676650443
3 ^3B1 -459.8192844757
1 ^1B2 -460.1417287654
2 ^1B2 -459.8517374430
3 ^1B2 -459.8124298426
1 ^3B2 -460.1542925245
2 ^3B2 -459.8676650443
3 ^3B2 -459.8192844757
1 ^1A2 -459.7845513520
2 ^1A2 -459.7826539191
3 ^1A2 -459.7275153088
1 ^3A2 -459.7970934948
2 ^3A2 -459.7811452122
3 ^3A2 -459.7472247163
Total SCF energy: -460.0185335909
Total RSTAR energy: -460.2739271577
Total CC3 energy: -460.2861882142
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3032668 | 8.25231 | 66559.360 | 91.05 |
| ^1A1 | 2 | 0.4717539 | 12.83708 | 103538.011 | 43.04 |
| ^1A1 | 3 | 0.5057687 | 13.76267 | 111003.395 | 82.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1390102 | 3.78266 | 30509.202 | 99.29 |
| ^3A1 | 2 | 0.4573026 | 12.44384 | 100366.321 | 98.26 |
| ^3A1 | 3 | 0.4861268 | 13.22818 | 106692.490 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1241823 | 3.37917 | 27254.871 | 84.46 |
| ^1B1 | 2 | 0.4177617 | 11.36787 | 91688.091 | 88.90 |
| ^1B1 | 3 | 0.4575072 | 12.44941 | 100411.233 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1139259 | 3.10008 | 25003.840 | 96.39 |
| ^3B1 | 2 | 0.4005228 | 10.89878 | 87904.595 | 93.79 |
| ^3B1 | 3 | 0.4424854 | 12.04064 | 97114.328 | 56.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1241823 | 3.37917 | 27254.871 | 84.46 |
| ^1B2 | 2 | 0.4177617 | 11.36787 | 91688.091 | 88.90 |
| ^1B2 | 3 | 0.4575072 | 12.44941 | 100411.233 | 91.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1139259 | 3.10008 | 25003.840 | 96.39 |
| ^3B2 | 2 | 0.4005228 | 10.89878 | 87904.595 | 93.79 |
| ^3B2 | 3 | 0.4424854 | 12.04064 | 97114.328 | 56.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4860068 | 13.22492 | 106666.164 | 57.09 |
| ^1A2 | 2 | 0.4887992 | 13.30090 | 107279.018 | 40.39 |
| ^1A2 | 3 | 0.4889868 | 13.30601 | 107320.193 | 92.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4399874 | 11.97267 | 96566.082 | 1.58 |
| ^3A2 | 2 | 0.4752452 | 12.93208 | 104304.253 | 97.99 |
| ^3A2 | 3 | 0.4909728 | 13.36005 | 107756.082 | 97.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9829214551
2 ^1A1 -459.8144343202
3 ^1A1 -459.7804195290
1 ^3A1 -460.1471780595
2 ^3A1 -459.8288856042
3 ^3A1 -459.8000614582
1 ^1B1 -460.1620058817
2 ^1B1 -459.8684265280
3 ^1B1 -459.8286809689
1 ^3B1 -460.1722623350
2 ^3B1 -459.8856654038
3 ^3B1 -459.8437027752
1 ^1B2 -460.1620058817
2 ^1B2 -459.8684265280
3 ^1B2 -459.8286809689
1 ^3B2 -460.1722623350
2 ^3B2 -459.8856654038
3 ^3B2 -459.8437027752
1 ^1A2 -459.8001814064
2 ^1A2 -459.7973890394
3 ^1A2 -459.7972014306
1 ^3A2 -459.8462007649
2 ^3A2 -459.8109430630
3 ^3A2 -459.7952153739
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16017.884 36225.203
Date and time (Linux) : Thu Jan 23 05:03:45 2020
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 27 minutes 2 seconds
Total wall time used in DALTON: 10 hours 3 minutes 46 seconds
Date and time (Linux) : Thu Jan 23 05:03:45 2020
Host name : nazare065.cluster
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