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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 18:38:50 2020
Host name : nazare086.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 2.700
*******************************************************************
*********** 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 0.07563587 Isotope 1
1 : 0.00000000 0.00000000 -2.62436413 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 -2.6243641256
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
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 : 1.428778 0.000000
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.428778
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.999748 0.000000 1.000000 0.000000
IC 1.999748 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 252721.36 MHz ( 8.429877 cm-1)
@ Nuclear repulsion energy : 6.296296296296 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 -1.33855426 -3.40226535 -11.34873562
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.09 seconds
Total CPU time used in HERMIT: 2.45 seconds
Total wall time used in HERMIT: 0.64 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
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
-0.296425 -0.222224 -0.149865 -0.020073
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 18:38:50 2020
Host name : nazare086.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 -460.023055468 1.45D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004024
@ MULPOP H 0.11; Cl -0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.092502178 2.72D-01 -6.94D-02 5 2 2 0
Virial theorem: -V/T = 1.999488
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.097550587 8.10D-02 -5.05D-03 5 2 2 0
Virial theorem: -V/T = 2.000740
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.098148034 2.33D-02 -5.97D-04 5 2 2 0
Virial theorem: -V/T = 2.000376
@ MULPOP H 0.19; Cl -0.19;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.098251064 6.23D-03 -1.03D-04 5 2 2 0
Virial theorem: -V/T = 2.000417
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.098258947 1.43D-03 -7.88D-06 5 2 2 0
Virial theorem: -V/T = 2.000421
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 7 -460.098259255 3.31D-04 -3.07D-07 5 2 2 0
Virial theorem: -V/T = 2.000424
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 8 -460.098259273 8.30D-05 -1.82D-08 5 2 2 0
Virial theorem: -V/T = 2.000423
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 9 -460.098259274 9.91D-06 -9.78D-10 5 2 2 0
Virial theorem: -V/T = 2.000424
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 10 -460.098259274 9.86D-07 -9.72D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -460.098259273837 9.86D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 18
Orbital occupations : 5 2 2 0
Sym Hartree-Fock orbital energies
1 A1 -104.85490756 -10.57722849 -8.04405252 -1.09249172 -0.59231043
0.07716875 0.24289916 0.25435431 0.38104044 0.51970736
0.67594725 0.93931890 1.01972078 1.10019388 1.47735420
1.48105937 1.50557888 1.51792000 2.13033674 2.24424896
2.25437943 2.44462300 2.57445668 3.11454690 3.53621912
2 B1 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248
1.14056319 1.41918175 1.56056114 1.72294837 2.00157273
2.31218853 2.85696138 3.91402598 4.00996441 4.26868491
4.29775550 4.49894098 4.75028946 6.04035191 6.19533356
7.50589957 8.62008083
3 B2 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248
1.14056319 1.41918175 1.56056114 1.72294837 2.00157273
2.31218853 2.85696138 3.91402598 4.00996441 4.26868491
4.29775550 4.49894098 4.75028946 6.04035191 6.19533356
7.50589957 8.62008083
4 A2 0.51970736 1.47735420 1.50557888 2.25437943 3.94228015
3.97744970 4.02020285 4.32753750 6.46056046 8.18267416
8.71466046
E(LUMO) : 0.07716875 au (symmetry 1)
- E(HOMO) : -0.47300223 au (symmetry 2)
------------------------------------------
gap : 0.55017098 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.421 0.385
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.098259273837
@ Nuclear repulsion: 6.296296296296
@ Electronic energy: -466.394555570133
@ Final gradient norm: 0.000000986210
Date and time (Linux) : Wed Jan 22 18:38:51 2020
Host name : nazare086.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 0.0001 -0.0014 0.2848 0.6432 -0.5120 0.1639
2 H :s 0.0000 -0.0002 0.0003 -0.0102 -0.0217 -0.0454 -0.2459
3 H :s 0.0001 0.0001 0.0013 -0.0846 -0.0762 0.3932 1.9802
4 H :s 0.0000 0.0001 0.0004 -0.0731 -0.1160 -1.7926 -1.2292
5 H :pz -0.0001 -0.0003 -0.0002 0.0010 0.0052 -0.0444 -0.0433
6 H :pz 0.0003 0.0011 0.0006 0.0155 0.0058 0.1837 0.1604
7 H :pz 0.0000 0.0001 0.0003 0.0100 0.0198 -0.1340 -0.2045
10 H :dzz 0.0000 0.0000 -0.0000 0.0011 0.0011 -0.0021 -0.0110
11 H :dxx -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286
12 H :dyy -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286
13 H :dzz 0.0000 0.0001 0.0001 0.0038 0.0024 -0.0408 -0.1520
14 H :fxxz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158
15 H :fyyz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158
16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0003 0.0010 -0.0181 -0.0212
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 0.0002 -0.0032
18 Cl :s 0.0024 -1.0036 0.0015 -0.0027 -0.0083 0.0104 -0.0590
19 Cl :s 0.0062 -0.0109 -0.0082 0.9449 -0.2577 0.2643 -0.1898
20 Cl :s 0.0012 0.0095 -0.0007 0.0210 0.0303 -0.1155 1.0279
21 Cl :s -0.0036 -0.0172 0.0007 -0.0387 -0.0173 -0.5300 -0.6756
22 Cl :s -0.0015 0.0009 0.0020 -0.0281 -0.1703 2.2262 -2.1369
23 Cl :pz -0.0027 -0.0052 0.9885 0.0050 0.0156 0.1296 -0.2229
24 Cl :pz -0.0087 -0.0282 -0.0367 -0.0486 -0.7206 0.0178 -0.5849
25 Cl :pz 0.0051 0.0180 0.0234 0.0038 -0.0048 -0.6063 1.1972
26 Cl :pz 0.0052 0.0174 0.0247 -0.0085 -0.0169 0.9656 -2.2977
27 Cl :pz 0.0020 0.0065 0.0077 0.0106 0.0497 -1.0365 0.9897
30 Cl :dzz -0.0006 0.0003 -0.0009 0.0052 0.0221 -0.0227 0.0948
31 Cl :dxx -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628
32 Cl :dyy -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628
33 Cl :dzz 0.0001 0.0043 0.0053 -0.0001 -0.0104 0.0040 0.0627
34 Cl :dxx -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701
35 Cl :dyy -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701
36 Cl :dzz -0.0001 0.0009 -0.0000 0.0073 0.0373 -0.1460 0.5382
37 Cl :fxxz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129
38 Cl :fyyz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981
42 Cl :fzzz -0.0001 -0.0004 -0.0009 0.0001 -0.0010 -0.1440 0.2752
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0013 0.0042 -0.0052 0.0252
Orbital 8 9 10 11 12 13 14
1 H :s 0.0718 -0.2481 0.0000 -0.3849 0.3328 -0.9644 -2.1243
2 H :s 0.0560 0.0126 -0.0000 -0.1976 -0.0142 -0.0219 -1.3724
3 H :s -0.6156 0.2153 0.0000 2.2003 1.8340 -3.8781 6.6546
4 H :s 0.7766 3.1336 0.0000 -0.4845 -0.4222 -2.2191 0.2262
5 H :pz -0.0378 0.1800 0.0000 -0.4980 0.0341 -0.4295 0.3110
6 H :pz 0.1317 -0.6133 -0.0000 1.8257 -0.1343 1.5291 -1.1771
7 H :pz -0.2404 0.7803 0.0000 -1.0603 1.2145 -4.2783 1.4268
8 H :dxx 0.0003 0.0050 0.0007 -0.0065 0.0055 -0.0152 -0.0196
9 H :dyy 0.0003 0.0050 -0.0007 -0.0065 0.0055 -0.0152 -0.0196
10 H :dzz 0.0023 -0.0036 -0.0000 -0.0110 -0.0020 0.0139 -0.0361
11 H :dxx 0.0227 0.0079 -0.0049 -0.1088 0.0046 0.0011 -0.5168
12 H :dyy 0.0227 0.0079 0.0049 -0.1088 0.0046 0.0011 -0.5168
13 H :dzz 0.0307 0.0298 -0.0000 -0.1232 0.0917 -0.3351 -0.4997
14 H :fxxz -0.0146 0.0722 0.0008 -0.1784 0.0141 -0.1637 0.1168
15 H :fyyz -0.0146 0.0722 -0.0008 -0.1784 0.0141 -0.1637 0.1168
16 H :fzzz -0.0111 0.0604 0.0000 -0.1923 0.0172 -0.1731 0.1036
17 Cl :s -0.0123 -0.0067 0.0000 -0.0034 0.0293 0.0121 -0.0038
18 Cl :s -0.2066 -0.1168 -0.0000 -0.0623 0.5586 0.2399 -0.0735
19 Cl :s -0.2937 -0.0878 -0.0000 -0.1901 2.0927 0.9752 -0.2107
20 Cl :s 4.1583 2.7790 -0.0000 1.6520 -10.9165 -5.9703 1.5747
21 Cl :s -1.8755 0.3328 0.0000 -1.0780 11.6940 6.2307 -2.3822
22 Cl :s -10.9228 -12.0270 0.0000 -3.3319 14.2256 13.3880 -2.5744
23 Cl :pz 0.3715 -0.7945 -0.0000 -0.4135 -0.3080 0.0985 -0.9556
24 Cl :pz 1.5745 -3.2474 -0.0000 -1.4140 -0.7083 -0.1279 -3.0739
25 Cl :pz -1.9590 3.6900 0.0000 2.1773 2.4327 -1.2887 5.5309
26 Cl :pz 3.6608 -6.1834 0.0000 -4.2026 -4.6804 1.0500 -9.8195
27 Cl :pz -1.1543 3.9506 0.0000 1.4112 0.7715 -2.3968 2.2551
28 Cl :dxx 0.1178 0.0680 -0.0682 0.0871 -0.2905 -0.1430 0.0729
29 Cl :dyy 0.1178 0.0680 0.0682 0.0871 -0.2905 -0.1430 0.0729
30 Cl :dzz 0.1157 0.0846 0.0000 -0.0582 -0.2636 -0.0616 -0.0127
31 Cl :dxx 0.5494 0.3952 -0.0528 0.2177 -1.4588 -0.8098 0.1455
32 Cl :dyy 0.5494 0.3952 0.0528 0.2177 -1.4588 -0.8098 0.1455
33 Cl :dzz 0.5723 0.3429 -0.0000 0.2155 -1.5081 -0.9651 0.3135
34 Cl :dxx 1.8638 1.7270 -0.4865 0.9291 -3.4568 -2.5103 0.3485
35 Cl :dyy 1.8638 1.7270 0.4865 0.9291 -3.4568 -2.5103 0.3485
36 Cl :dzz 2.0049 1.2869 -0.0000 0.0758 -4.2925 -0.2475 0.2475
37 Cl :fxxz -0.0174 0.0234 -0.0003 0.0158 0.0320 -0.0265 0.0475
38 Cl :fyyz -0.0174 0.0234 0.0003 0.0158 0.0320 -0.0265 0.0475
39 Cl :fzzz -0.0097 0.0077 -0.0000 0.0096 0.0210 -0.0061 0.0307
40 Cl :fxxz -0.4763 0.8023 0.0054 0.5138 0.6850 -0.3554 1.3533
41 Cl :fyyz -0.4763 0.8023 -0.0054 0.5138 0.6850 -0.3554 1.3533
42 Cl :fzzz -0.4944 0.8670 0.0000 0.5417 0.7951 -0.6539 1.4519
43 Cl :g500 0.0329 0.0165 0.0084 0.0120 -0.0832 -0.0357 0.0251
44 Cl :g500 0.0658 0.0330 -0.0000 0.0239 -0.1663 -0.0714 0.0503
45 Cl :g500 0.0620 0.0484 0.0070 0.0287 -0.1458 -0.0761 0.0056
46 Cl :g500 0.0329 0.0165 -0.0084 0.0120 -0.0832 -0.0357 0.0251
47 Cl :g500 0.0620 0.0484 -0.0070 0.0287 -0.1458 -0.0761 0.0056
48 Cl :g500 0.0280 0.0295 0.0000 0.0140 -0.0735 -0.0060 -0.0036
Orbital 15
11 H :dxx -0.0159
12 H :dyy 0.0159
28 Cl :dxx 0.4606
29 Cl :dyy -0.4606
31 Cl :dxx -0.8034
32 Cl :dyy 0.8034
34 Cl :dxx -0.5052
35 Cl :dyy 0.5052
40 Cl :fxxz 0.0394
41 Cl :fyyz -0.0394
43 Cl :g500 0.1491
45 Cl :g500 0.1501
46 Cl :g500 -0.1491
47 Cl :g500 -0.1501
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560
2 H :px 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903
3 H :px 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227
4 H :dxz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161
5 H :dxz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210
6 H :fxxx -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
7 H :fxyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
8 H :fxzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617
9 Cl :px 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188
10 Cl :px -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579
11 Cl :px -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741
12 Cl :px -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598
13 Cl :px -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339
14 Cl :dxz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410
15 Cl :dxz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118
16 Cl :dxz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701
17 Cl :fxxx 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
18 Cl :fxyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
19 Cl :fxzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129
20 Cl :fxxx 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
21 Cl :fxyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
22 Cl :fxzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668
23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397
Orbital 8 9 10 11 12
1 H :px 0.0000 0.6900 -2.1423 -0.2124 -0.0230
2 H :px -0.0000 -2.6596 8.1651 0.8131 0.0511
3 H :px 0.0000 1.4395 -1.5331 -0.2527 -1.2704
4 H :dxz -0.0000 -0.0022 0.0192 0.0073 0.1549
5 H :dxz -0.0000 0.0827 -0.1220 -0.0348 -1.6206
6 H :fxxx -0.0009 0.2571 -0.8135 -0.0802 -0.0110
7 H :fxyy 0.0027 0.2571 -0.8135 -0.0802 -0.0110
8 H :fxzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126
9 Cl :px -0.0000 -0.1291 -0.2976 0.9921 0.1867
10 Cl :px -0.0000 -0.3677 -1.0797 4.6199 0.6082
11 Cl :px 0.0000 0.3326 1.7340 -11.3704 -0.1250
12 Cl :px 0.0000 -0.0944 -3.3415 30.7975 -0.8149
13 Cl :px 0.0000 -0.2166 0.7041 -2.6822 0.0250
14 Cl :dxz -0.0000 -0.5243 0.1856 0.0334 -0.2795
15 Cl :dxz 0.0000 0.8350 -0.2469 -0.0622 0.4539
16 Cl :dxz 0.0000 1.1286 -0.1130 -0.0919 -1.0135
17 Cl :fxxx 0.0216 -0.0161 0.0048 -0.1844 0.0266
18 Cl :fxyy -0.0649 -0.0161 0.0048 -0.1844 0.0266
19 Cl :fxzz -0.0000 0.0481 0.0516 -0.1787 -0.0717
20 Cl :fxxx -0.2167 0.1613 0.5575 -4.1979 0.0209
21 Cl :fxyy 0.6501 0.1613 0.5575 -4.1979 0.0209
22 Cl :fxzz 0.0000 -0.6371 0.0644 -4.1753 0.8793
23 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693
24 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693
25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560
2 H :py 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903
3 H :py 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227
4 H :dyz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161
5 H :dyz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210
6 H :fxxy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
7 H :fyyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
8 H :fyzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617
9 Cl :py 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188
10 Cl :py -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579
11 Cl :py -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741
12 Cl :py -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598
13 Cl :py -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339
14 Cl :dyz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410
15 Cl :dyz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118
16 Cl :dyz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701
17 Cl :fxxy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
18 Cl :fyyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
19 Cl :fyzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129
20 Cl :fxxy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
21 Cl :fyyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
22 Cl :fyzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668
23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397
Orbital 8 9 10 11 12
1 H :py 0.0000 0.6900 -2.1423 -0.2124 -0.0230
2 H :py -0.0000 -2.6596 8.1651 0.8131 0.0511
3 H :py 0.0000 1.4395 -1.5331 -0.2527 -1.2704
4 H :dyz -0.0000 -0.0022 0.0192 0.0073 0.1549
5 H :dyz 0.0000 0.0827 -0.1220 -0.0348 -1.6206
6 H :fxxy 0.0027 0.2571 -0.8135 -0.0802 -0.0110
7 H :fyyy -0.0009 0.2571 -0.8135 -0.0802 -0.0110
8 H :fyzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126
9 Cl :py -0.0000 -0.1291 -0.2976 0.9921 0.1867
10 Cl :py -0.0000 -0.3677 -1.0797 4.6199 0.6082
11 Cl :py 0.0000 0.3326 1.7340 -11.3704 -0.1250
12 Cl :py 0.0000 -0.0944 -3.3415 30.7975 -0.8149
13 Cl :py 0.0000 -0.2166 0.7041 -2.6822 0.0250
14 Cl :dyz -0.0000 -0.5243 0.1856 0.0334 -0.2795
15 Cl :dyz 0.0000 0.8350 -0.2469 -0.0622 0.4539
16 Cl :dyz 0.0000 1.1286 -0.1130 -0.0919 -1.0135
17 Cl :fxxy -0.0649 -0.0161 0.0048 -0.1844 0.0266
18 Cl :fyyy 0.0216 -0.0161 0.0048 -0.1844 0.0266
19 Cl :fyzz -0.0000 0.0481 0.0516 -0.1787 -0.0717
20 Cl :fxxy 0.6501 0.1613 0.5575 -4.1979 0.0209
21 Cl :fyyy -0.2167 0.1613 0.5575 -4.1979 0.0209
22 Cl :fyzz 0.0000 -0.6371 0.0644 -4.1753 0.8793
23 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693
24 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693
25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0013 -0.0063 0.0358 -0.1384 -0.0000 0.0322 -0.0113
2 H :dxy 0.0099 0.0319 -0.2423 1.1063 0.0000 -0.2322 0.1402
3 H :fxyz -0.0016 -0.0076 0.0101 -0.0075 0.0000 0.1507 -0.0540
4 Cl :dxy 0.1364 -0.9212 -0.0820 0.0306 0.0000 -0.2137 -0.3187
5 Cl :dxy 0.1056 1.6068 0.1592 -0.0625 -0.0000 -1.2025 -2.1578
6 Cl :dxy 0.9730 1.0105 0.1535 -0.2585 0.0000 -0.2616 -0.5604
7 Cl :fxyz 0.0006 0.0121 -0.0941 -0.0323 0.0000 -0.2536 0.1787
8 Cl :fxyz -0.0108 -0.0788 0.9594 0.5563 -0.0000 0.0853 -0.0576
9 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 -0.2887 0.1213 0.4268
10 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 0.2887 0.1213 0.4268
11 Cl :g500 -0.0141 -0.3002 -0.0318 0.0599 0.0000 0.7341 0.0563
Orbital 8 9 10
1 H :dxy 0.0051 0.0863 -1.2401
2 H :dxy -0.2070 0.1460 0.6973
3 H :fxyz 0.0074 1.0319 0.1289
4 Cl :dxy 0.0118 0.1001 -0.1969
5 Cl :dxy 0.0316 -0.1318 0.6898
6 Cl :dxy 0.0567 -0.0217 -0.1096
7 Cl :fxyz 1.2369 0.0008 -0.0525
8 Cl :fxyz -0.7501 0.2153 0.1623
9 Cl :g500 -0.0380 0.0418 -0.0575
10 Cl :g500 -0.0380 0.0418 -0.0575
11 Cl :g500 0.1713 -0.2635 -0.1313
Total CPU time used in SIRIUS : 1.49 seconds
Total wall time used in SIRIUS : 0.40 seconds
Date and time (Linux) : Wed Jan 22 18:38:51 2020
Host name : nazare086.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 -104.8549
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5772
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0441
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0427
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0427
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 : -460.3242292368624931
Iter. 1: Coupled cluster CC2 energy : -460.3241980449195125
Iter. 2: Coupled cluster CC2 energy : -460.3249488019249611
Iter. 3: Coupled cluster CC2 energy : -460.3250409063868460
Iter. 4: Coupled cluster CC2 energy : -460.3250338941265341
Iter. 5: Coupled cluster CC2 energy : -460.3250330866559921
Iter. 6: Coupled cluster CC2 energy : -460.3250333256007707
Iter. 7: Coupled cluster CC2 energy : -460.3250332446640414
Iter. 8: Coupled cluster CC2 energy : -460.3250332414245349
CC2 energy converged to within 0.10D-07 is -460.325033241425
Final 2-norm of the CC vector function: 1.36518758D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0982592738
Total MP2 energy: -460.3242292369
Total CC2 energy: -460.3250332414
+--------------------------------------------+
! 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. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4181599918 11.3787121991
2 0.5071046257 13.7990188054
3 0.5480813046 14.9140509566
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.906873249589239
@@ 1 2 -459.817928615695564
@@ 1 3 -459.776951936869295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9290 %
Double Excitation Contribution : 3.0710 %
||T1||/||T2|| : 5.6181
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 | | 0.925079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | 991 | 0.035389 |
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.045375 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.043499 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | 3829 | 0.036428 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | 6106 | 0.036428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9293
Printed all single excitations greater than 0.196905
Printed all double excitations greater than 0.035048
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2487 %
Double Excitation Contribution : 2.7513 %
||T1||/||T2|| : 5.9453
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 | | 0.681932 |
| 3 3 | 1 1 | 110 | | -0.681932 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047223 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197230
Printed all double excitations greater than 0.033174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3863 %
Double Excitation Contribution : 3.6137 %
||T1||/||T2|| : 5.1646
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 | | 0.242881 |
| 1 1 | 2 2 | 45 | | 0.470128 |
| 1 1 | 3 2 | 46 | | 0.422117 |
| 2 2 | 1 1 | 87 | | 0.453823 |
| 2 2 | 2 1 | 88 | | -0.200211 |
| 3 3 | 1 1 | 110 | | 0.453823 |
| 3 3 | 2 1 | 111 | | -0.200211 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.043105 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.043105 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.051269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038019
--------------------------
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. 87
Start vector guessed from diagonal
... selected element no.110
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3058786300 8.3233809220
2 0.4729592992 12.8698772066
3 0.4931497555 13.4192874693
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.019154611446481
@@ 1 2 -459.852073942211518
@@ 1 3 -459.831883485947742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4105 %
Double Excitation Contribution (+/-): 0.1638 % / 0.4257 %
||T1||/||T2|| : 12.9858
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 | | 0.881284 |
| 1 1 | 2 2 | 45 | | -0.358322 |
| 1 1 | 4 2 | 47 | | 0.260384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.017669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.199410
Printed all double excitations greater than 0.015356
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2586 %
Double Excitation Contribution (+/-): 0.2875 % / 0.4538 %
||T1||/||T2|| : 11.5709
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 | | 0.659908 |
| 2 2 | 2 1 | 88 | | -0.203942 |
| 3 3 | 1 1 | 110 | | 0.659908 |
| 3 3 | 2 1 | 111 | | -0.203942 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199257
Printed all double excitations greater than 0.017221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1056 %
Double Excitation Contribution (+/-): 0.2406 % / 0.6538 %
||T1||/||T2|| : 10.5264
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 | | -0.671089 |
| 3 3 | 1 1 | 110 | | 0.671089 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.034980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018915
*******************************************************************************
--------------------------
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 0.2536767698 6.9028960482
2 0.4274199095 11.6306873756
3 0.4719619787 12.8427387349
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.071356471622437
@@ 2 2 -459.897613331953323
@@ 2 3 -459.853071262723574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2301 %
Double Excitation Contribution : 3.7699 %
||T1||/||T2|| : 5.0523
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 | | 0.927777 |
| 1 2 | 2 1 | 48 | | -0.238897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.074279 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.039935 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.048062 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.039069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2644 %
Double Excitation Contribution : 3.7356 %
||T1||/||T2|| : 5.0764
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 | | 0.229420 |
| 1 2 | 2 1 | 48 | | 0.859468 |
| 1 2 | 3 1 | 49 | | 0.385332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.044254 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.055325 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.065419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5584 %
Double Excitation Contribution : 3.4416 %
||T1||/||T2|| : 5.2968
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 | | -0.376996 |
| 1 2 | 3 1 | 49 | | 0.897629 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.069236 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.051673 |
| 1 1 2 1 | 36 21 1 2 | 82 64 | 6382 | -0.037144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
*******************************************************************************
--------------------------
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 0.2317858461 6.3072137129
2 0.4084324977 11.1140136190
3 0.4628882785 12.5958307937
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.093247395315530
@@ 2 2 -459.916600743716572
@@ 2 3 -459.862144962883576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.2227 % / 0.7655 %
||T1||/||T2|| : 10.0099
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 | | 0.921188 |
| 1 2 | 2 1 | 48 | | -0.287607 |
| 1 2 | 4 1 | 50 | | 0.221352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.031051 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.025055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9482 %
Double Excitation Contribution (+/-): 0.3027 % / 0.7491 %
||T1||/||T2|| : 9.6992
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 | | 0.260442 |
| 1 2 | 2 1 | 48 | | 0.830090 |
| 1 2 | 3 1 | 49 | | 0.442656 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020864 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.025285 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.025185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8968 %
Double Excitation Contribution (+/-): 0.3151 % / 0.7882 %
||T1||/||T2|| : 9.4681
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 | | -0.423242 |
| 1 2 | 3 1 | 49 | | 0.882259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.027924 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025167 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | -0.021275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021007
*******************************************************************************
--------------------------
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 0.2536767698 6.9028960482
2 0.4274199095 11.6306873756
3 0.4719619787 12.8427387349
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.071356471622437
@@ 3 2 -459.897613331953323
@@ 3 3 -459.853071262723574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2301 %
Double Excitation Contribution : 3.7699 %
||T1||/||T2|| : 5.0523
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 | | 0.927777 |
| 1 3 | 2 1 | 59 | | -0.238897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.039069 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.048062 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.074279 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.039935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.196194
Printed all double excitations greater than 0.038832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2644 %
Double Excitation Contribution : 3.7356 %
||T1||/||T2|| : 5.0764
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 | | 0.229420 |
| 1 3 | 2 1 | 59 | | 0.859468 |
| 1 3 | 3 1 | 60 | | 0.385332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.044254 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.055325 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.065419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196229
Printed all double excitations greater than 0.038655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5584 %
Double Excitation Contribution : 3.4416 %
||T1||/||T2|| : 5.2968
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 | | -0.376996 |
| 1 3 | 3 1 | 60 | | 0.897629 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 36 2 2 | 34 79 | 7834 | -0.037144 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.051673 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.069236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.196528
Printed all double excitations greater than 0.037103
*******************************************************************************
--------------------------
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 0.2317858461 6.3072137129
2 0.4084324977 11.1140136190
3 0.4628882785 12.5958307937
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.093247395315586
@@ 3 2 -459.916600743716629
@@ 3 3 -459.862144962883576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0118 %
Double Excitation Contribution (+/-): 0.2227 % / 0.7655 %
||T1||/||T2|| : 10.0099
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 | | 0.921188 |
| 1 3 | 2 1 | 59 | | -0.287607 |
| 1 3 | 4 1 | 61 | | 0.221352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.025055 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.031051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199009
Printed all double excitations greater than 0.019881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9482 %
Double Excitation Contribution (+/-): 0.3027 % / 0.7491 %
||T1||/||T2|| : 9.6992
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 | | 0.260442 |
| 1 3 | 2 1 | 59 | | 0.830090 |
| 1 3 | 3 1 | 60 | | 0.442656 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020864 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.025285 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.025185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198945
Printed all double excitations greater than 0.020512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8968 %
Double Excitation Contribution (+/-): 0.3151 % / 0.7882 %
||T1||/||T2|| : 9.4681
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 | | -0.423242 |
| 1 3 | 3 1 | 60 | | 0.882259 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | -0.021275 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025167 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.027924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.198894
Printed all double excitations greater than 0.021007
*******************************************************************************
--------------------------
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 0.5071045307 13.7990162194
2 0.5097625080 13.8713434602
3 0.5507084900 14.9855403093
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.817928710727529
@@ 4 2 -459.815270733453588
@@ 4 3 -459.774324751416486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7553 %
Double Excitation Contribution : 3.2447 %
||T1||/||T2|| : 5.4607
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 | | 0.680200 |
| 3 2 | 1 1 | 23 | | 0.680198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043897 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050310 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.043897 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.196729
Printed all double excitations greater than 0.036026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9065 %
Double Excitation Contribution : 3.0935 %
||T1||/||T2|| : 5.5970
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 | | -0.673790 |
| 3 2 | 1 1 | 23 | | 0.673792 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.041230 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.041230 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.041230 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.041230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196882
Printed all double excitations greater than 0.035176
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0794 %
Double Excitation Contribution : 2.9206 %
||T1||/||T2|| : 5.7654
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 | | 0.669635 |
| 3 2 | 2 1 | 24 | | -0.669649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008448 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | 25 | -0.007403 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008448 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010284 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008653 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | 2401 | 0.007403 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010283 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008653 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.009538 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.011990 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.027959 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.011248 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.012017 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | 2455 | 0.006841 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.007913 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.027959 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.012017 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.014817 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.014817 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.027958 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.012017 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.014817 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.009538 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.007913 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.011990 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.027958 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.011247 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | 6525 | -0.006840 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.012017 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.014816 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.013603 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.010250 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.013602 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.013602 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.010250 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.010250 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | 6851 | 0.007198 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | 0.007198 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | -0.007198 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.013602 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | 6158 | -0.007198 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.010250 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.014668 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.007495 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.011774 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.024512 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.012524 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012619 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.007396 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.020552 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.009761 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012580 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.020425 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.012512 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.010794 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | 13278 | 0.007875 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.011933 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007315 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008471 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.008785 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.011662 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.008475 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.014668 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.007496 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008421 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.008002 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.012401 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017002 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.008871 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.009370 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.008422 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.011662 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008422 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.011774 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.007644 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | 13039 | -0.007702 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.007857 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014669 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | 13043 | -0.007384 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.007496 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.029730 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.009761 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014740 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.011662 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.007756 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.011662 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | -0.007084 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.009190 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.008001 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.012401 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.007644 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.008871 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.009369 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.008421 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.009189 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.011774 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | 16075 | 0.007702 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.007856 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014668 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | 16079 | 0.007384 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.007496 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.020552 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.009761 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012579 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.011662 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | 16291 | -0.007874 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.011933 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008470 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.008785 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.011662 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | 0.007083 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.008475 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.011774 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.024511 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.012525 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012619 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017003 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.029729 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.009761 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014739 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.011661 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.007396 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.020425 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.012512 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.010793 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.007755 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007314 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.011662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.197058
Printed all double excitations greater than 0.006836
*******************************************************************************
--------------------------
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 0.4931491943 13.4192721990
2 0.5110907382 13.9074864427
3 0.5281300350 14.3711492955
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.831884047120923
@@ 4 2 -459.813942503247176
@@ 4 3 -459.796903206413788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1056 %
Double Excitation Contribution (+/-): 0.2406 % / 0.6538 %
||T1||/||T2|| : 10.5263
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 | | 0.671089 |
| 3 2 | 1 1 | 23 | | 0.671090 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019051 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.199104
Printed all double excitations greater than 0.018915
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9714 %
Double Excitation Contribution (+/-): 0.2543 % / 0.7743 %
||T1||/||T2|| : 9.8092
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 | | 0.683083 |
| 3 2 | 1 1 | 23 | | -0.683082 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.024179 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.198969
Printed all double excitations greater than 0.020284
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2154 %
Double Excitation Contribution (+/-): 0.2038 % / 0.5808 %
||T1||/||T2|| : 11.2452
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 | | 0.662953 |
| 3 2 | 2 1 | 24 | | 0.662946 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004048 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004027 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004048 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004989 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004179 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004027 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004990 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004179 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.004218 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.008461 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005022 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.004156 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.004751 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.004012 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.003645 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005749 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.012970 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005814 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006723 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.003645 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005750 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.012971 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005814 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006722 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.004156 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.004011 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.004218 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.008461 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.004752 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005021 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004511 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.007141 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.003655 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.006510 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.007141 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.004120 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.003654 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005042 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005623 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005042 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004317 |
| 4 1 2 2 | 5 23 1 1 | 51 69 | (-) 6851 | -0.003570 |
| 4 1 2 2 | 6 23 1 1 | 52 69 | (+) 6852 | -0.003621 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.004716 |
| 1 1 3 2 | 1 16 1 1 | 58 62 | (-) 6158 | 0.003569 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004511 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.004716 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.005476 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.012695 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.011205 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007150 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005734 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006018 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.009873 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.003979 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | -0.003734 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | 0.004165 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006057 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005514 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.009284 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (+) 13213 | 0.003870 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.005694 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.004912 |
| 4 1 1 1 | 3 6 2 2 | 14 49 | (-) 13278 | 0.003879 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | -0.004457 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003575 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003665 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | 0.003980 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.003744 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004108 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.004346 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.007380 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.005896 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007612 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.007925 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (+) 13086 | -0.003601 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004304 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.004483 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.004121 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.005741 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.006142 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.003676 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (-) 13039 | -0.003695 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.003710 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006257 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007192 |
| 2 1 3 1 | 6 2 1 2 | 51 45 | (-) 13043 | -0.003557 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003697 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014031 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | (-) 13124 | 0.003741 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.006580 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004152 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.004346 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.005895 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.003676 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (+) 16122 | -0.003601 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004305 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.004483 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.004121 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.005471 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (-) 16075 | -0.003695 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.003710 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006258 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007193 |
| 3 2 2 2 | 5 4 1 1 | 27 90 | (-) 16079 | -0.003557 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003697 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.007380 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.009873 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.003979 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006058 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.005741 |
| 3 2 2 2 | 13 7 1 1 | 35 93 | (-) 16291 | 0.003879 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | 0.003732 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | -0.004455 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | -0.004165 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | 0.003981 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.003744 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004109 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.006134 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.012698 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.011208 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007149 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005735 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006018 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007613 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.007924 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014031 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | (-) 16183 | 0.003741 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.006580 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004152 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005511 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.009279 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (+) 16249 | 0.003867 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.005692 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.004911 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003576 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.199214
Printed all double excitations greater than 0.003543
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 : -460.3250332414245349
Iter. 1: Coupled cluster CCSD energy : -460.3381716724557009
Iter. 2: Coupled cluster CCSD energy : -460.3432036389366999
Iter. 3: Coupled cluster CCSD energy : -460.3432455836190798
Iter. 4: Coupled cluster CCSD energy : -460.3432444032586659
Iter. 5: Coupled cluster CCSD energy : -460.3432484613132942
Iter. 6: Coupled cluster CCSD energy : -460.3432480821981585
Iter. 7: Coupled cluster CCSD energy : -460.3432484697606242
Iter. 8: Coupled cluster CCSD energy : -460.3432485278764830
Iter. 9: Coupled cluster CCSD energy : -460.3432484798961468
Iter. 10: Coupled cluster CCSD energy : -460.3432484588002467
Iter. 11: Coupled cluster CCSD energy : -460.3432484571541750
CCSD energy converged to within 0.10D-07 is -460.343248457154
Final 2-norm of the CC vector function: 1.91593331D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.3250332414
Total CCSD energy: -460.3432484572
+--------------------------------------------+
! 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 0.4152848785 11.3004763852
2 0.5037241427 13.7070311821
3 0.5459105223 14.8549809674
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.927963578662684
@@ 1 2 -459.839524314482617
@@ 1 3 -459.797337934825180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3808 %
Double Excitation Contribution : 4.6192 %
||T1||/||T2|| : 4.5441
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 | | 0.911678 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.063976 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.052460 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.048000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9167
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1961 %
Double Excitation Contribution : 3.8039 %
||T1||/||T2|| : 5.0288
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 | | 0.676686 |
| 3 3 | 1 1 | 110 | | -0.676686 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052203 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.052203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.196159
Printed all double excitations greater than 0.039007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1121 %
Double Excitation Contribution : 4.8879 %
||T1||/||T2|| : 4.4112
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 | | 0.240594 |
| 1 1 | 2 2 | 45 | | 0.499673 |
| 1 1 | 3 2 | 46 | | 0.443966 |
| 2 2 | 1 1 | 87 | | 0.416676 |
| 2 2 | 2 1 | 88 | | -0.206898 |
| 3 3 | 1 1 | 110 | | 0.416676 |
| 3 3 | 2 1 | 111 | | -0.206898 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 1 | 44 1 | 947 | -0.012443 |
| 1 1 1 1 | 2 1 2 1 | 45 1 | 991 | 0.016236 |
| 1 1 1 1 | 4 1 2 1 | 47 1 | 1082 | -0.013145 |
| 1 1 1 1 | 2 2 2 1 | 45 2 | 992 | 0.031560 |
| 1 1 1 1 | 3 2 2 1 | 46 2 | 1037 | 0.016010 |
| 1 1 1 1 | 6 2 2 1 | 49 2 | 1178 | -0.014091 |
| 1 1 1 1 | 2 3 2 1 | 45 3 | 993 | 0.025995 |
| 1 1 1 1 | 3 3 2 1 | 46 3 | 1038 | 0.015795 |
| 1 1 1 1 | 2 6 2 1 | 45 6 | 996 | -0.012638 |
| 1 1 1 1 | 3 6 2 1 | 46 6 | 1041 | -0.009188 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | 1034 | 0.035996 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.030504 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | 1220 | 0.016677 |
| 1 1 1 1 | 7 1 2 2 | 50 44 | 1269 | -0.009613 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | 1319 | -0.012365 |
| 1 1 1 1 | 9 1 2 2 | 52 44 | 1370 | -0.020540 |
| 1 1 1 1 | 11 1 2 2 | 54 44 | 1475 | -0.014060 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | 1080 | 0.012064 |
| 1 1 1 1 | 4 2 2 2 | 47 45 | 1126 | 0.015127 |
| 1 1 1 1 | 6 2 2 2 | 49 45 | 1221 | -0.011319 |
| 1 1 1 1 | 3 3 2 2 | 46 46 | 1081 | -0.013683 |
| 1 1 1 1 | 6 3 2 2 | 49 46 | 1222 | -0.009138 |
| 1 1 1 1 | 9 3 2 2 | 52 46 | 1372 | -0.013398 |
| 1 1 1 1 | 6 4 2 2 | 49 47 | 1223 | 0.014793 |
| 2 1 2 1 | 1 1 1 1 | 87 1 | 3742 | 0.010252 |
| 2 1 2 1 | 2 2 1 1 | 88 2 | 3830 | 0.023798 |
| 2 1 2 1 | 3 2 1 1 | 89 2 | 3918 | 0.009964 |
| 2 1 2 1 | 5 2 1 1 | 91 2 | 4097 | 0.012066 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | 3831 | 0.016075 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | 4098 | 0.011540 |
| 2 1 2 1 | 1 4 1 1 | 87 4 | 3745 | 0.009833 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.041861 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.020397 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | 3786 | 0.018973 |
| 2 1 2 1 | 3 2 1 2 | 89 45 | 3961 | -0.013472 |
| 2 1 2 1 | 4 2 1 2 | 90 45 | 4050 | 0.010959 |
| 2 1 2 1 | 7 2 1 2 | 93 45 | 4323 | 0.009098 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | 3874 | 0.013471 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | 4051 | 0.013151 |
| 2 1 2 1 | 1 4 1 2 | 87 47 | 3788 | 0.016013 |
| 2 1 2 1 | 2 4 1 2 | 88 47 | 3875 | -0.014701 |
| 3 1 3 1 | 1 1 1 1 | 110 1 | 5996 | 0.010252 |
| 3 1 3 1 | 2 2 1 1 | 111 2 | 6107 | 0.023798 |
| 3 1 3 1 | 3 2 1 1 | 112 2 | 6218 | 0.009964 |
| 3 1 3 1 | 5 2 1 1 | 114 2 | 6443 | 0.012066 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | 6108 | 0.016075 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | 6444 | 0.011540 |
| 3 1 3 1 | 1 4 1 1 | 110 4 | 5999 | 0.009833 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.041861 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.020397 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | 6040 | 0.018973 |
| 3 1 3 1 | 3 2 1 2 | 112 45 | 6261 | -0.013472 |
| 3 1 3 1 | 4 2 1 2 | 113 45 | 6373 | 0.010959 |
| 3 1 3 1 | 7 2 1 2 | 116 45 | 6715 | 0.009098 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | 6151 | 0.013471 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | 6374 | 0.013151 |
| 3 1 3 1 | 1 4 1 2 | 110 47 | 6042 | 0.016013 |
| 3 1 3 1 | 2 4 1 2 | 111 47 | 6152 | -0.014701 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.031091 |
| 2 2 2 2 | 4 1 1 1 | 90 87 | 4092 | 0.010744 |
| 2 2 2 2 | 3 2 1 1 | 89 88 | 4004 | -0.010613 |
| 2 2 2 2 | 7 2 1 1 | 93 88 | 4366 | 0.009260 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.043572 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.031091 |
| 3 3 3 3 | 4 1 1 1 | 113 110 | 6438 | 0.010744 |
| 3 3 3 3 | 3 2 1 1 | 112 111 | 6327 | -0.010613 |
| 3 3 3 3 | 7 2 1 1 | 116 111 | 6781 | 0.009260 |
| 2 2 1 1 | 2 1 2 1 | 25 1 | 9079 | 0.014721 |
| 2 2 1 1 | 2 1 2 2 | 25 24 | 9102 | -0.018889 |
| 1 2 2 1 | 2 1 1 1 | 48 1 | 9907 | -0.009283 |
| 1 2 2 1 | 5 1 1 1 | 51 1 | 10054 | -0.015200 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | 9908 | 0.013102 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | 9956 | 0.009668 |
| 1 2 2 1 | 1 1 1 2 | 47 24 | 9883 | 0.012501 |
| 1 2 2 1 | 2 1 1 2 | 48 24 | 9930 | 0.013001 |
| 1 2 2 1 | 3 1 1 2 | 49 24 | 9978 | 0.010094 |
| 1 2 2 1 | 4 1 1 2 | 50 24 | 10027 | 0.010096 |
| 1 2 2 1 | 5 1 1 2 | 51 24 | 10077 | 0.018410 |
| 1 2 2 1 | 6 1 1 2 | 52 24 | 10128 | -0.009206 |
| 1 2 2 1 | 1 2 1 2 | 47 25 | 9884 | -0.016370 |
| 1 2 2 1 | 2 3 1 2 | 48 26 | 9932 | -0.011758 |
| 1 2 2 1 | 3 3 1 2 | 49 26 | 9980 | -0.010908 |
| 4 2 3 1 | 1 1 1 1 | 90 1 | 12784 | 0.015200 |
| 4 2 3 1 | 1 1 1 2 | 90 24 | 12807 | -0.018410 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | 9953 | 0.017572 |
| 1 1 2 2 | 5 1 1 1 | 51 47 | 10100 | 0.016789 |
| 1 1 2 2 | 6 1 1 1 | 52 47 | 10151 | -0.011236 |
| 1 1 2 2 | 4 2 1 1 | 50 48 | 10051 | 0.013940 |
| 1 1 2 2 | 5 2 1 1 | 51 48 | 10101 | 0.012856 |
| 1 1 2 2 | 4 3 1 1 | 50 49 | 10052 | 0.008912 |
| 1 1 2 2 | 5 3 1 1 | 51 49 | 10102 | 0.021315 |
| 1 1 2 2 | 6 3 1 1 | 52 49 | 10153 | -0.009249 |
| 1 1 2 2 | 10 5 1 1 | 56 51 | 10369 | 0.010114 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | 12830 | -0.016789 |
| 4 1 3 2 | 1 2 1 1 | 90 48 | 12831 | -0.012856 |
| 4 1 3 2 | 1 3 1 1 | 90 49 | 12832 | -0.021315 |
| 4 4 3 3 | 2 1 1 1 | 91 90 | 12963 | 0.010114 |
| 3 3 1 1 | 2 1 2 1 | 25 1 | 14129 | 0.014721 |
| 3 3 1 1 | 2 1 2 2 | 25 24 | 14152 | -0.018889 |
| 4 3 2 1 | 1 1 1 1 | 47 1 | 14910 | 0.015200 |
| 4 3 2 1 | 1 1 1 2 | 47 24 | 14933 | -0.018410 |
| 1 3 3 1 | 2 1 1 1 | 59 1 | 15540 | -0.009283 |
| 1 3 3 1 | 5 1 1 1 | 62 1 | 15720 | 0.015200 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | 15541 | 0.013102 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | 15600 | 0.009668 |
| 1 3 3 1 | 1 1 1 2 | 58 24 | 15505 | 0.012501 |
| 1 3 3 1 | 2 1 1 2 | 59 24 | 15563 | 0.013001 |
| 1 3 3 1 | 3 1 1 2 | 60 24 | 15622 | 0.010094 |
| 1 3 3 1 | 4 1 1 2 | 61 24 | 15682 | 0.010096 |
| 1 3 3 1 | 5 1 1 2 | 62 24 | 15743 | -0.018410 |
| 1 3 3 1 | 6 1 1 2 | 63 24 | 15805 | -0.009206 |
| 1 3 3 1 | 1 2 1 2 | 58 25 | 15506 | -0.016370 |
| 1 3 3 1 | 2 3 1 2 | 59 26 | 15565 | -0.011758 |
| 1 3 3 1 | 3 3 1 2 | 60 26 | 15624 | -0.010908 |
| 4 4 2 2 | 2 1 1 1 | 48 47 | 15003 | 0.010114 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | 15528 | -0.016789 |
| 1 4 3 2 | 2 1 1 1 | 59 47 | 15586 | -0.012856 |
| 1 4 3 2 | 3 1 1 1 | 60 47 | 15645 | -0.021315 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | 15597 | 0.017572 |
| 1 1 3 3 | 5 1 1 1 | 62 58 | 15777 | -0.016789 |
| 1 1 3 3 | 6 1 1 1 | 63 58 | 15839 | -0.011236 |
| 1 1 3 3 | 4 2 1 1 | 61 59 | 15717 | 0.013940 |
| 1 1 3 3 | 5 2 1 1 | 62 59 | 15778 | -0.012856 |
| 1 1 3 3 | 4 3 1 1 | 61 60 | 15718 | 0.008912 |
| 1 1 3 3 | 5 3 1 1 | 62 60 | 15779 | -0.021315 |
| 1 1 3 3 | 6 3 1 1 | 63 60 | 15841 | -0.009249 |
| 1 1 3 3 | 10 5 1 1 | 67 62 | 16101 | 0.010114 |
| 2 3 3 2 | 1 1 1 1 | 46 23 | 19936 | 0.009795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.195051
Printed all double excitations greater than 0.008843
--------------------------
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 0.3034254408 8.2566262499
2 0.4709602018 12.8154790000
3 0.4905896445 13.3496233049
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.039823016309924
@@ 1 2 -459.872288255308547
@@ 1 3 -459.852658812691743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.1723 % / 0.6456 %
||T1||/||T2|| : 11.0122
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 | | 0.878790 |
| 1 1 | 2 2 | 45 | | -0.360501 |
| 1 1 | 4 2 | 47 | | 0.262443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.021475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0609 %
Double Excitation Contribution (+/-): 0.3079 % / 0.6313 %
||T1||/||T2|| : 10.2704
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 | | 0.651854 |
| 2 2 | 2 1 | 88 | | -0.226972 |
| 3 3 | 1 1 | 110 | | 0.651854 |
| 3 3 | 2 1 | 111 | | -0.226972 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.029419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8825 %
Double Excitation Contribution (+/-): 0.2203 % / 0.8972 %
||T1||/||T2|| : 9.4068
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 | | -0.667019 |
| 2 2 | 2 1 | 88 | | 0.206239 |
| 3 3 | 1 1 | 110 | | 0.667019 |
| 3 3 | 2 1 | 111 | | -0.206239 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.037013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.021142
*******************************************************************************
--------------------------
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 0.2490994995 6.7783421883
2 0.4252691407 11.5721619799
3 0.4704190466 12.8007534157
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.094148957621258
@@ 2 2 -459.917979316464539
@@ 2 3 -459.872829410590441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0237 %
Double Excitation Contribution : 5.9763 %
||T1||/||T2|| : 3.9664
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 | | 0.911178 |
| 1 2 | 2 1 | 48 | | -0.251740 |
| 1 2 | 4 1 | 50 | | 0.199533 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.104597 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.052638 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.054542 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.051900 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.051117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193932
Printed all double excitations greater than 0.048893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1618 %
Double Excitation Contribution : 4.8382 %
||T1||/||T2|| : 4.4350
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 | | 0.246186 |
| 1 2 | 2 1 | 48 | | 0.835243 |
| 1 2 | 3 1 | 49 | | 0.412309 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.062713 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.067360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6834 %
Double Excitation Contribution : 4.3166 %
||T1||/||T2|| : 4.7081
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 | | -0.400159 |
| 1 2 | 3 1 | 49 | | 0.880314 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.073682 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.050880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041553
*******************************************************************************
--------------------------
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 0.2289527384 6.2301209312
2 0.4066847926 11.0664561442
3 0.4618028687 12.5662952886
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.114295718728783
@@ 2 2 -459.936563664539051
@@ 2 3 -459.881445588486883
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5893 %
Double Excitation Contribution (+/-): 0.1888 % / 1.2219 %
||T1||/||T2|| : 8.3598
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 | | 0.914703 |
| 1 2 | 2 1 | 48 | | -0.297452 |
| 1 2 | 4 1 | 50 | | 0.225677 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.044154 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.024722 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.025565 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.027161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2637 % / 0.9862 %
||T1||/||T2|| : 8.8885
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 | | 0.268068 |
| 1 2 | 2 1 | 48 | | 0.813225 |
| 1 2 | 3 1 | 49 | | 0.465766 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.030894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2681 % / 1.0052 %
||T1||/||T2|| : 8.8054
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 | | -0.443091 |
| 1 2 | 3 1 | 49 | | 0.868867 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.023862 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.030192 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.025721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
*******************************************************************************
--------------------------
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 0.2490994995 6.7783421883
2 0.4252691407 11.5721619799
3 0.4704190466 12.8007534157
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.094148957621201
@@ 3 2 -459.917979316464482
@@ 3 3 -459.872829410590384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0237 %
Double Excitation Contribution : 5.9763 %
||T1||/||T2|| : 3.9664
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 | | 0.911178 |
| 1 3 | 2 1 | 59 | | -0.251740 |
| 1 3 | 4 1 | 61 | | 0.199533 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.051900 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.051117 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.104597 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.052638 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.054542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.193932
Printed all double excitations greater than 0.048893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1618 %
Double Excitation Contribution : 4.8382 %
||T1||/||T2|| : 4.4350
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 | | 0.246186 |
| 1 3 | 2 1 | 59 | | 0.835243 |
| 1 3 | 3 1 | 60 | | 0.412309 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.062713 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.067360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195102
Printed all double excitations greater than 0.043992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6834 %
Double Excitation Contribution : 4.3166 %
||T1||/||T2|| : 4.7081
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 | | -0.400159 |
| 1 3 | 3 1 | 60 | | 0.880314 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.050880 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.073682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041553
*******************************************************************************
--------------------------
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 0.2289527384 6.2301209312
2 0.4066847926 11.0664561442
3 0.4618028687 12.5662952886
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.114295718728727
@@ 3 2 -459.936563664538994
@@ 3 3 -459.881445588486827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5893 %
Double Excitation Contribution (+/-): 0.1888 % / 1.2219 %
||T1||/||T2|| : 8.3598
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 | | 0.914703 |
| 1 3 | 2 1 | 59 | | -0.297452 |
| 1 3 | 4 1 | 61 | | 0.225677 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.027161 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.044154 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.024722 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198584
Printed all double excitations greater than 0.023755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7501 %
Double Excitation Contribution (+/-): 0.2637 % / 0.9862 %
||T1||/||T2|| : 8.8885
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 | | 0.268068 |
| 1 3 | 2 1 | 59 | | 0.813225 |
| 1 3 | 3 1 | 60 | | 0.465766 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.030894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022360
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7267 %
Double Excitation Contribution (+/-): 0.2681 % / 1.0052 %
||T1||/||T2|| : 8.8054
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 | | -0.443091 |
| 1 3 | 3 1 | 60 | | 0.868867 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.023862 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.025721 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.030192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022568
*******************************************************************************
--------------------------
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 0.5037239651 13.7070263490
2 0.5061880740 13.7740781654
3 0.5452950488 14.8382330798
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.839524492094483
@@ 4 2 -459.837060383106746
@@ 4 3 -459.797953408387457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6037 %
Double Excitation Contribution : 4.3963 %
||T1||/||T2|| : 4.6633
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 | | 0.674599 |
| 3 2 | 1 1 | 23 | | 0.674599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.046750 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057335 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046750 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.195554
Printed all double excitations greater than 0.041935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7894 %
Double Excitation Contribution : 4.2106 %
||T1||/||T2|| : 4.7696
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 | | -0.667170 |
| 3 2 | 1 1 | 23 | | 0.667170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.043693 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.043693 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.043693 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.043693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7243 %
Double Excitation Contribution : 4.2757 %
||T1||/||T2|| : 4.7316
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 | | 0.661257 |
| 3 2 | 2 1 | 24 | | -0.661255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.008584 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | -0.008584 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010145 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | 126 | -0.008377 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010620 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010145 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | 2502 | 0.008377 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010620 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.013325 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.014380 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.033606 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.014527 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016267 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.008733 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.010761 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.033606 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016267 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.017909 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.008733 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.017909 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.033606 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.008733 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016267 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.017909 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.013325 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.010761 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.014380 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.033606 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.008733 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.014527 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016267 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.017909 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.022935 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.010397 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.011631 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.011272 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.008613 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.022935 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | 5756 | -0.008613 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.010398 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.011631 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.022935 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.010397 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.011631 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.011272 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.011272 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | 6647 | -0.008613 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.022935 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.008613 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.010398 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.011631 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.011272 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.021342 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.011835 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.013637 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.024201 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.011858 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.012539 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010381 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.020231 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.008493 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.012473 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.021673 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.013285 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.011963 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.011537 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.008428 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.009571 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016375 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.009108 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.021342 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.011835 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011337 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.009394 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.009592 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.016980 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.017889 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009035 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.011214 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.011337 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016375 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011337 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.013637 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.010939 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.010086 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.021342 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009181 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.011835 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.036217 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.008493 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.017402 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016375 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016375 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | 13740 | -0.008388 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010152 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.009394 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.016980 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.010940 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009036 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.011214 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.011337 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010152 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.013637 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.009592 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.010086 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.021342 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009181 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.011835 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.020231 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.008493 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.012473 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016375 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.011537 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.008428 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.009571 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016375 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | 16776 | 0.008388 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.009108 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.013637 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.024201 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.011858 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.012539 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.017889 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.036217 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.008493 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.017402 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016375 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010381 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.021673 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.013285 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.011963 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.195678
Printed all double excitations greater than 0.008271
*******************************************************************************
--------------------------
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 0.4905891929 13.3496110179
2 0.5071118402 13.7992151217
3 0.5244092659 14.2699020164
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.852659264230226
@@ 4 2 -459.836136616933288
@@ 4 3 -459.818839191302459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8825 %
Double Excitation Contribution (+/-): 0.2202 % / 0.8973 %
||T1||/||T2|| : 9.4066
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 | | 0.667016 |
| 2 3 | 2 1 | 47 | | -0.206244 |
| 3 2 | 1 1 | 23 | | 0.667017 |
| 3 2 | 2 1 | 24 | | -0.206244 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.009564 |
| 3 2 1 1 | 3 1 2 1 | 26 1 | (-) 26 | -0.004811 |
| 3 2 1 1 | 5 1 2 1 | 28 1 | (-) 28 | -0.005892 |
| 3 2 1 1 | 1 2 2 1 | 24 2 | (-) 124 | 0.004776 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (+) 2302 | -0.004788 |
| 3 2 1 1 | 2 1 1 2 | 2 24 | (-) 2302 | -0.004776 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (+) 2401 | 0.004788 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.009564 |
| 3 2 1 1 | 1 3 1 2 | 1 26 | (-) 2501 | 0.004811 |
| 3 2 1 1 | 1 5 1 2 | 1 28 | (-) 2701 | 0.005892 |
| 4 2 2 1 | 1 1 1 1 | 47 1 | (-) 47 | -0.005198 |
| 4 2 2 1 | 2 1 1 1 | 48 1 | (-) 48 | 0.007091 |
| 4 2 2 1 | 5 1 1 1 | 51 1 | (-) 51 | 0.011362 |
| 4 2 2 1 | 6 1 1 1 | 52 1 | (-) 52 | -0.006259 |
| 4 2 2 1 | 10 1 1 1 | 56 1 | (-) 56 | -0.006345 |
| 4 2 2 1 | 11 1 1 1 | 57 1 | (-) 57 | 0.004301 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.005086 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | (-) 2449 | -0.006404 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (+) 90 | 0.007012 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.014524 |
| 1 2 3 1 | 34 1 1 1 | 91 1 | (-) 91 | 0.008630 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | 0.005382 |
| 1 2 3 1 | 33 1 1 2 | 90 24 | (-) 2390 | 0.004413 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (+) 4601 | 0.007012 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.014524 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | -0.005382 |
| 3 1 1 2 | 1 1 2 1 | 24 47 | (-) 4624 | -0.004413 |
| 3 1 1 2 | 1 2 1 1 | 1 48 | (-) 4701 | -0.008630 |
| 3 1 1 2 | 1 12 1 1 | 1 58 | (-) 5701 | 0.005198 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.005086 |
| 3 1 1 2 | 1 13 1 1 | 1 59 | (-) 5801 | -0.007091 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | (-) 5925 | 0.006404 |
| 3 1 1 2 | 1 16 1 1 | 1 62 | (-) 6101 | 0.011362 |
| 3 1 1 2 | 1 17 1 1 | 1 63 | (-) 6201 | 0.006259 |
| 3 1 1 2 | 1 21 1 1 | 1 67 | (-) 6601 | -0.006345 |
| 3 1 1 2 | 1 22 1 1 | 1 68 | (-) 6701 | -0.004301 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | (-) 4649 | -0.005158 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.006378 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | -0.004930 |
| 4 1 2 2 | 5 14 1 1 | 51 60 | (-) 5951 | -0.010959 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.005733 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.006228 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.006378 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (+) 6148 | -0.005765 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | -0.004930 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.009789 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (-) 6149 | -0.010959 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (+) 6150 | -0.005351 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.005733 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | (-) 5990 | 0.005158 |
| 4 1 1 1 | 2 2 1 2 | 2 45 | (-) 12994 | -0.010618 |
| 4 1 1 1 | 4 2 1 2 | 4 45 | (-) 12996 | -0.005691 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.016371 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | 0.010303 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | 0.007472 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.004543 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005173 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | 0.004288 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | -0.006010 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | 0.004602 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (+) 12948 | 0.011360 |
| 3 1 2 1 | 2 1 1 2 | 24 44 | (-) 12948 | -0.016297 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (+) 12950 | -0.009444 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.010849 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (+) 12951 | 0.007771 |
| 3 1 2 1 | 5 1 1 2 | 27 44 | (-) 12951 | -0.011494 |
| 3 1 2 1 | 7 1 1 2 | 29 44 | (-) 12953 | 0.004792 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (+) 12954 | -0.004536 |
| 3 1 2 1 | 8 1 1 2 | 30 44 | (-) 12954 | 0.005468 |
| 3 1 2 1 | 9 1 1 2 | 31 44 | (-) 12955 | -0.004695 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (+) 13017 | 0.009221 |
| 3 1 2 1 | 3 2 1 2 | 25 45 | (-) 13017 | -0.008892 |
| 3 1 2 1 | 5 2 1 2 | 27 45 | (-) 13019 | 0.006610 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | 0.004258 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | 0.005664 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (+) 12905 | 0.004304 |
| 2 1 3 1 | 4 43 1 1 | 49 43 | (-) 12905 | -0.010436 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (+) 12907 | 0.005460 |
| 2 1 3 1 | 6 43 1 1 | 51 43 | (-) 12907 | -0.005499 |
| 2 1 3 1 | 7 43 1 1 | 52 43 | (-) 12908 | -0.006998 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (+) 12909 | 0.005041 |
| 2 1 3 1 | 8 43 1 1 | 53 43 | (-) 12909 | 0.009761 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (+) 12911 | 0.004942 |
| 2 1 3 1 | 10 43 1 1 | 55 43 | (-) 12911 | -0.004477 |
| 2 1 3 1 | 13 43 1 1 | 58 43 | (-) 12914 | -0.005356 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.020646 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | 0.004295 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (+) 15986 | -0.009444 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.010849 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (+) 15987 | 0.007771 |
| 4 2 1 2 | 3 3 1 1 | 3 89 | (-) 15987 | -0.011494 |
| 4 2 1 2 | 5 3 1 1 | 5 89 | (-) 15989 | 0.004792 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (+) 15990 | -0.004536 |
| 4 2 1 2 | 6 3 1 1 | 6 89 | (-) 15990 | 0.005468 |
| 4 2 1 2 | 7 3 1 1 | 7 89 | (-) 15991 | -0.004695 |
| 4 2 1 2 | 1 4 1 1 | 1 90 | (-) 16053 | -0.010618 |
| 4 2 1 2 | 3 4 1 1 | 3 90 | (-) 16055 | -0.005691 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | 0.004258 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (+) 15941 | 0.004304 |
| 3 2 2 2 | 3 2 1 1 | 25 88 | (-) 15941 | -0.010436 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (+) 15943 | 0.005460 |
| 3 2 2 2 | 5 2 1 1 | 27 88 | (-) 15943 | -0.005499 |
| 3 2 2 2 | 6 2 1 1 | 28 88 | (-) 15944 | -0.006998 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (+) 15945 | -0.005041 |
| 3 2 2 2 | 7 2 1 1 | 29 88 | (-) 15945 | -0.009761 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (+) 15947 | 0.004942 |
| 3 2 2 2 | 9 2 1 1 | 31 88 | (-) 15947 | -0.004477 |
| 3 2 2 2 | 12 2 1 1 | 34 88 | (-) 15950 | 0.005356 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.016371 |
| 3 2 2 2 | 9 9 1 1 | 31 95 | (+) 16423 | -0.009221 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (+) 15984 | 0.011360 |
| 2 2 3 2 | 23 2 1 1 | 68 88 | (-) 15984 | -0.016297 |
| 2 2 3 2 | 1 3 1 1 | 46 89 | (-) 16030 | -0.008892 |
| 2 2 3 2 | 3 3 1 1 | 48 89 | (-) 16032 | 0.006610 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.020646 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | 0.010303 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | 0.007472 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.004543 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005173 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005664 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | 0.004295 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | 0.004288 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | -0.006010 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | 0.004602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198879
Printed all double excitations greater than 0.004228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6877 %
Double Excitation Contribution (+/-): 0.2309 % / 1.0814 %
||T1||/||T2|| : 8.6720
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 | | 0.680778 |
| 3 2 | 1 1 | 23 | | -0.680778 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.027602 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.027602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198683
Printed all double excitations greater than 0.022911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9468 %
Double Excitation Contribution (+/-): 0.1793 % / 0.8739 %
||T1||/||T2|| : 9.6927
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 | | 0.200864 |
| 2 3 | 2 1 | 47 | | 0.658624 |
| 3 2 | 1 1 | 23 | | 0.200864 |
| 3 2 | 2 1 | 24 | | 0.658624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.004124 |
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004254 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.004124 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005435 |
| 3 2 1 1 | 3 2 2 1 | 26 2 | (-) 126 | -0.004131 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005308 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004254 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005435 |
| 3 2 1 1 | 2 3 1 2 | 2 26 | (-) 2502 | 0.004131 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005308 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.004788 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005154 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009280 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006441 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.007906 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005513 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.006900 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004321 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.005625 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.016759 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008210 |
| 1 2 3 1 | 33 3 1 1 | 90 3 | (-) 290 | -0.004302 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008470 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004321 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.005625 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.016759 |
| 3 1 1 2 | 3 1 1 1 | 3 47 | (-) 4603 | 0.004302 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008210 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008470 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.004788 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.007906 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.006900 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005154 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009280 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005513 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006441 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004591 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.012908 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.004653 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.005454 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.006572 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.004726 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.012908 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.005454 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.005284 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.006572 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.005726 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005335 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.005726 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.004653 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004655 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.005230 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004591 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.005230 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.006269 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.011417 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.011531 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.006482 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005690 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.006219 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.010313 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006313 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.004488 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.010311 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.006325 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.005645 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | (-) 13543 | 0.004179 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004610 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.005322 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005722 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.008521 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.006918 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.008712 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004574 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005552 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005615 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008298 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.007232 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005484 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.004948 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006417 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.010982 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004583 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005849 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016985 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.007657 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005683 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004350 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.005322 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.008521 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005484 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004574 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005552 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005615 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.006269 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.004948 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006417 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.010982 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004583 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005849 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005722 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.010313 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006313 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008298 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | (-) 16556 | 0.004179 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004350 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004610 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.007232 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.011417 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.011531 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.006482 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005690 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.006219 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.006918 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.008712 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016985 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.007657 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005683 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.004488 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.010311 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.006325 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.005645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.004105
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 : -460.3432484571541750
Iter. 1: Coupled cluster CC3 energy : -460.3529616920935155
Iter. 2: Coupled cluster CC3 energy : -460.3534148062430518
Iter. 3: Coupled cluster CC3 energy : -460.3535803577605066
Iter. 4: Coupled cluster CC3 energy : -460.3535908966821353
Iter. 5: Coupled cluster CC3 energy : -460.3535880892085288
Iter. 6: Coupled cluster CC3 energy : -460.3535881608480054
Iter. 7: Coupled cluster CC3 energy : -460.3535883122074210
Iter. 8: Coupled cluster CC3 energy : -460.3535882502181380
Iter. 9: Coupled cluster CC3 energy : -460.3535882449459677
CC3 energy converged to within 0.10D-07 is -460.353588244946
Final 2-norm of the CC vector function: 4.69671667D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.3432484572
Total CC3 energy: -460.3535882449
+--------------------------------------------+
! 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= 0.545911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4124478991 11.2232782478
2 0.5019189881 13.6579104269
3 0.5432946573 14.7837996593
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -459.941140345891085
@@ 1 2 -459.851669256865648
@@ 1 3 -459.810293587635954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4522 %
Double Excitation Contribution : 5.5478 %
||T1||/||T2|| : 4.1262
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 | | 0.909633 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.074550 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058220 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3964 %
Double Excitation Contribution : 4.6036 %
||T1||/||T2|| : 4.5522
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 | | 0.674017 |
| 3 3 | 1 1 | 110 | | -0.674017 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058465 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7849 %
Double Excitation Contribution : 6.2151 %
||T1||/||T2|| : 3.8846
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 | | 0.235176 |
| 1 1 | 2 2 | 45 | | 0.480170 |
| 1 1 | 3 2 | 46 | | 0.440112 |
| 2 2 | 1 1 | 87 | | 0.429975 |
| 3 3 | 1 1 | 110 | | 0.429975 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.052696 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.052696 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.054981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.193685
Printed all double excitations greater than 0.049860
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= 0.543295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412451 11.223365
2 0.501919 13.657921
3 0.543295 14.783809
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.810293235585959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4522 %
Double Excitation Contribution : 5.5478 %
||T1||/||T2|| : 4.1262
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 | | 0.909632 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.074550 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058220 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054273 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.194373
Printed all double excitations greater than 0.047107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3964 %
Double Excitation Contribution : 4.6036 %
||T1||/||T2|| : 4.5522
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 | | 0.674017 |
| 3 3 | 1 1 | 110 | | -0.674017 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058465 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.195342
Printed all double excitations greater than 0.042912
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7849 %
Double Excitation Contribution : 6.2151 %
||T1||/||T2|| : 3.8846
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 | | 0.235162 |
| 1 1 | 2 2 | 45 | | 0.480171 |
| 1 1 | 3 2 | 46 | | 0.440112 |
| 2 2 | 1 1 | 87 | | 0.429978 |
| 3 3 | 1 1 | 110 | | 0.429978 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.052695 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.052695 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.054981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.193685
Printed all double excitations greater than 0.049860
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= 0.501919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412531 11.225545
2 0.501971 13.659320
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.851617443007228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4705 %
Double Excitation Contribution : 5.5295 %
||T1||/||T2|| : 4.1334
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 | | 0.909703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.074346 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.058111 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.054179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.194392
Printed all double excitations greater than 0.047030
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4133 %
Double Excitation Contribution : 4.5867 %
||T1||/||T2|| : 4.5609
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 | | 0.674089 |
| 3 3 | 1 1 | 110 | | -0.674089 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.058309 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.058309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.195359
Printed all double excitations greater than 0.042833
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412696 11.230026
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412696 11.230021
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -459.940892567055869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5064 %
Double Excitation Contribution : 5.4936 %
||T1||/||T2|| : 4.1476
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 | | 0.909841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 44 44 | 990 | 0.073934 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.057893 |
| 1 1 1 1 | 4 1 2 2 | 47 44 | 1125 | 0.053983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.194429
Printed all double excitations greater than 0.046877
--------------------------
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= 0.490590
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036830452 8.2636360206
2 0.4702680323 12.7966441096
3 0.4893217472 13.3151220645
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.049905199761952
@@ 1 2 -459.883320212607714
@@ 1 3 -459.864266497778885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2059 % / 0.7550 %
||T1||/||T2|| : 10.1524
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 | | 0.878917 |
| 1 1 | 2 2 | 45 | | -0.359414 |
| 1 1 | 4 2 | 47 | | 0.261492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8584 %
Double Excitation Contribution (+/-): 0.3910 % / 0.7506 %
||T1||/||T2|| : 9.3057
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 | | 0.651943 |
| 2 2 | 2 1 | 88 | | -0.224962 |
| 3 3 | 1 1 | 110 | | 0.651943 |
| 3 3 | 2 1 | 111 | | -0.224962 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.021617 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.021617 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6258 %
Double Excitation Contribution (+/-): 0.2762 % / 1.0980 %
||T1||/||T2|| : 8.4717
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 | | -0.667995 |
| 2 2 | 2 1 | 88 | | 0.200111 |
| 3 3 | 1 1 | 110 | | 0.667995 |
| 3 3 | 2 1 | 111 | | -0.200111 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023445
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= 0.489322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303683 8.263629
2 0.470267 12.796620
3 0.489321 13.315094
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 -459.864267524553952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2059 % / 0.7550 %
||T1||/||T2|| : 10.1524
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 | | 0.878917 |
| 1 1 | 2 2 | 45 | | -0.359414 |
| 1 1 | 4 2 | 47 | | 0.261492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8584 %
Double Excitation Contribution (+/-): 0.3910 % / 0.7506 %
||T1||/||T2|| : 9.3057
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 | | 0.651943 |
| 2 2 | 2 1 | 88 | | -0.224962 |
| 3 3 | 1 1 | 110 | | 0.651943 |
| 3 3 | 2 1 | 111 | | -0.224962 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.021617 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.021617 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198855
Printed all double excitations greater than 0.021369
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6258 %
Double Excitation Contribution (+/-): 0.2762 % / 1.0980 %
||T1||/||T2|| : 8.4717
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 | | -0.667995 |
| 2 2 | 2 1 | 88 | | 0.200111 |
| 3 3 | 1 1 | 110 | | 0.667995 |
| 3 3 | 2 1 | 111 | | -0.200111 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.043386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023445
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= 0.470267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303679 8.263523
2 0.470278 12.796928
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.883309793873707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0391 %
Double Excitation Contribution (+/-): 0.2059 % / 0.7550 %
||T1||/||T2|| : 10.1524
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 | | 0.878916 |
| 1 1 | 2 2 | 45 | | -0.359414 |
| 1 1 | 4 2 | 47 | | 0.261492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199037
Printed all double excitations greater than 0.019605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8600 %
Double Excitation Contribution (+/-): 0.3903 % / 0.7497 %
||T1||/||T2|| : 9.3123
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 | | 0.651951 |
| 2 2 | 2 1 | 88 | | -0.224965 |
| 3 3 | 1 1 | 110 | | 0.651951 |
| 3 3 | 2 1 | 111 | | -0.224965 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.021586 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.021586 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.034566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198857
Printed all double excitations greater than 0.021354
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303679
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303825 8.267486
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303825 8.267487
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 -460.049763684595860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0491 %
Double Excitation Contribution (+/-): 0.2034 % / 0.7475 %
||T1||/||T2|| : 10.2059
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 | | 0.878948 |
| 1 1 | 2 2 | 45 | | -0.359436 |
| 1 1 | 4 2 | 47 | | 0.261506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 1 | 45 1 | (-) 991 | 0.023522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019503
*******************************************************************************
--------------------------
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= 0.470419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450162308 6.6672307951
2 0.4228539993 11.5064426409
3 0.4681720632 12.7396098890
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.108572014103061
@@ 2 2 -459.930734245601229
@@ 2 3 -459.885416181711662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5991 %
Double Excitation Contribution : 7.4009 %
||T1||/||T2|| : 3.5372
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 | | 0.902747 |
| 1 2 | 2 1 | 48 | | -0.254037 |
| 1 2 | 4 1 | 50 | | 0.199742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.125458 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.061557 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062381 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.056327 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.058388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192457
Printed all double excitations greater than 0.054409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0080 %
Double Excitation Contribution : 5.9920 %
||T1||/||T2|| : 3.9609
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 | | 0.248217 |
| 1 2 | 2 1 | 48 | | 0.829979 |
| 1 2 | 3 1 | 49 | | 0.408696 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.077614 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.078071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6624 %
Double Excitation Contribution : 5.3376 %
||T1||/||T2|| : 4.2113
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 | | -0.399425 |
| 1 2 | 3 1 | 49 | | 0.875343 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051669 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.083038 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.060260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046206
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= 0.468172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245020 6.667330
2 0.422854 11.506452
3 0.468172 12.739621
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.885415761150512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5991 %
Double Excitation Contribution : 7.4009 %
||T1||/||T2|| : 3.5372
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 | | 0.902750 |
| 1 2 | 2 1 | 48 | | -0.254028 |
| 1 2 | 4 1 | 50 | | 0.199743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.125458 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.061557 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062381 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.056327 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.058388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192457
Printed all double excitations greater than 0.054409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0080 %
Double Excitation Contribution : 5.9920 %
||T1||/||T2|| : 3.9609
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 | | 0.248205 |
| 1 2 | 2 1 | 48 | | 0.829987 |
| 1 2 | 3 1 | 49 | | 0.408686 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.077615 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.078071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6624 %
Double Excitation Contribution : 5.3376 %
||T1||/||T2|| : 4.2113
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 | | -0.399406 |
| 1 2 | 3 1 | 49 | | 0.875352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | -0.051668 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.083039 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.060261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046206
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= 0.422854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245120 6.670055
2 0.422906 11.507865
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.930681958679202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6300 %
Double Excitation Contribution : 7.3700 %
||T1||/||T2|| : 3.5452
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 | | 0.902956 |
| 1 2 | 2 1 | 48 | | -0.253922 |
| 1 2 | 4 1 | 50 | | 0.199719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.124992 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.061388 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.062240 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.056255 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.058171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192489
Printed all double excitations greater than 0.054295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0348 %
Double Excitation Contribution : 5.9652 %
||T1||/||T2|| : 3.9704
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 | | 0.248135 |
| 1 2 | 2 1 | 48 | | 0.830170 |
| 1 2 | 3 1 | 49 | | 0.408688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | 6248 | 0.077292 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.077789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193943
Printed all double excitations greater than 0.048847
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245491 6.680153
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245491 6.680138
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.108097668445396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7346 %
Double Excitation Contribution : 7.2654 %
||T1||/||T2|| : 3.5726
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 | | 0.903647 |
| 1 2 | 2 1 | 48 | | -0.253585 |
| 1 2 | 4 1 | 50 | | 0.199643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | 6116 | 0.123395 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | 6117 | -0.060802 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | 6119 | 0.061743 |
| 1 1 2 1 | 27 18 1 2 | 73 61 | 6073 | 0.055998 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.057474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192598
Printed all double excitations greater than 0.053909
*******************************************************************************
--------------------------
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= 0.461803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2262676516 6.1570560022
2 0.4051702792 11.0252441384
3 0.4599120194 12.5148426614
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.127320593335980
@@ 2 2 -459.948417965723138
@@ 2 3 -459.893676225593140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2511 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5135 %
||T1||/||T2|| : 7.4952
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 | | 0.912378 |
| 1 2 | 2 1 | 48 | | -0.298684 |
| 1 2 | 4 1 | 50 | | 0.226544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.053291 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028757 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029214 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3540 % / 1.2293 %
||T1||/||T2|| : 7.8841
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 | | 0.270013 |
| 1 2 | 2 1 | 48 | | 0.812957 |
| 1 2 | 3 1 | 49 | | 0.462838 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027432 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.038027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3596 %
Double Excitation Contribution (+/-): 0.3584 % / 1.2820 %
||T1||/||T2|| : 7.7434
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 | | -0.442713 |
| 1 2 | 3 1 | 49 | | 0.867437 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.033621 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.034515 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
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= 0.459912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226267 6.157034
2 0.405167 11.025167
3 0.459909 12.514771
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -459.893678873671547
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2511 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5135 %
||T1||/||T2|| : 7.4952
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 | | 0.912381 |
| 1 2 | 2 1 | 48 | | -0.298674 |
| 1 2 | 4 1 | 50 | | 0.226545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.053291 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028757 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029214 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3540 % / 1.2293 %
||T1||/||T2|| : 7.8841
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 | | 0.270003 |
| 1 2 | 2 1 | 48 | | 0.812970 |
| 1 2 | 3 1 | 49 | | 0.462822 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027432 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.038028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3596 %
Double Excitation Contribution (+/-): 0.3584 % / 1.2819 %
||T1||/||T2|| : 7.7435
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 | | -0.442692 |
| 1 2 | 3 1 | 49 | | 0.867449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | 0.033620 |
| 2 1 1 1 | 23 22 1 2 | 23 65 | (-) 6423 | -0.034515 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | (-) 6446 | -0.030390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
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= 0.405167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226360 6.159566
2 0.405210 11.026334
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -459.948377911568286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2598 %
Double Excitation Contribution (+/-): 0.2340 % / 1.5061 %
||T1||/||T2|| : 7.5144
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 | | 0.912478 |
| 1 2 | 2 1 | 48 | | -0.298559 |
| 1 2 | 4 1 | 50 | | 0.226499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.053055 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028681 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.029140 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4260 %
Double Excitation Contribution (+/-): 0.3513 % / 1.2227 %
||T1||/||T2|| : 7.9078
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 | | 0.269917 |
| 1 2 | 2 1 | 48 | | 0.813080 |
| 1 2 | 3 1 | 49 | | 0.462786 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 2 20 1 2 | 48 63 | (+) 6248 | 0.027258 |
| 1 1 2 1 | 2 20 1 2 | 48 63 | (-) 6248 | -0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025092
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226647 6.167379
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226647 6.167381
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.126941172682450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2857 %
Double Excitation Contribution (+/-): 0.2305 % / 1.4838 %
||T1||/||T2|| : 7.5718
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 | | 0.912734 |
| 1 2 | 2 1 | 48 | | -0.298283 |
| 1 2 | 4 1 | 50 | | 0.226390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 19 1 2 | 16 62 | (-) 6116 | -0.052316 |
| 2 1 1 1 | 17 19 1 2 | 17 62 | (-) 6117 | 0.028406 |
| 2 1 1 1 | 19 19 1 2 | 19 62 | (-) 6119 | -0.028903 |
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026187
*******************************************************************************
--------------------------
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= 0.470419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2450162308 6.6672307951
2 0.4228539993 11.5064426409
3 0.4681720632 12.7396098890
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.108572014103117
@@ 3 2 -459.930734245601286
@@ 3 3 -459.885416181711776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5991 %
Double Excitation Contribution : 7.4009 %
||T1||/||T2|| : 3.5372
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 | | 0.902747 |
| 1 3 | 2 1 | 59 | | -0.254037 |
| 1 3 | 4 1 | 61 | | 0.199742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.056327 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.058388 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.125458 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.061557 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192457
Printed all double excitations greater than 0.054409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0080 %
Double Excitation Contribution : 5.9920 %
||T1||/||T2|| : 3.9609
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 | | 0.248217 |
| 1 3 | 2 1 | 59 | | 0.829979 |
| 1 3 | 3 1 | 60 | | 0.408696 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.077614 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.078071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6624 %
Double Excitation Contribution : 5.3376 %
||T1||/||T2|| : 4.2113
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 | | -0.399425 |
| 1 3 | 3 1 | 60 | | 0.875343 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051669 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.060260 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.083038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046206
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= 0.468172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245020 6.667330
2 0.422854 11.506452
3 0.468172 12.739621
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.885415761150625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5991 %
Double Excitation Contribution : 7.4009 %
||T1||/||T2|| : 3.5372
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 | | 0.902750 |
| 1 3 | 2 1 | 59 | | -0.254028 |
| 1 3 | 4 1 | 61 | | 0.199743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.056327 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.058388 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.125458 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.061557 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192457
Printed all double excitations greater than 0.054409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0080 %
Double Excitation Contribution : 5.9920 %
||T1||/||T2|| : 3.9609
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 | | 0.248205 |
| 1 3 | 2 1 | 59 | | 0.829987 |
| 1 3 | 3 1 | 60 | | 0.408686 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.077615 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.078071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193915
Printed all double excitations greater than 0.048957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6624 %
Double Excitation Contribution : 5.3376 %
||T1||/||T2|| : 4.2113
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 | | -0.399406 |
| 1 3 | 3 1 | 60 | | 0.875352 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | -0.051668 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.060261 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.083039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046206
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= 0.422854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245120 6.670055
2 0.422906 11.507865
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.930681958679259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6300 %
Double Excitation Contribution : 7.3700 %
||T1||/||T2|| : 3.5452
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 | | 0.902956 |
| 1 3 | 2 1 | 59 | | -0.253922 |
| 1 3 | 4 1 | 61 | | 0.199719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.056255 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.058171 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.124992 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.061388 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.062240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192489
Printed all double excitations greater than 0.054295
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0348 %
Double Excitation Contribution : 5.9652 %
||T1||/||T2|| : 3.9704
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 | | 0.248135 |
| 1 3 | 2 1 | 59 | | 0.830170 |
| 1 3 | 3 1 | 60 | | 0.408688 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | 7700 | 0.077292 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.077789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193943
Printed all double excitations greater than 0.048847
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245491 6.680153
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.245491
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.245491 6.680138
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.108097668445509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7346 %
Double Excitation Contribution : 7.2654 %
||T1||/||T2|| : 3.5726
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 | | 0.903647 |
| 1 3 | 2 1 | 59 | | -0.253585 |
| 1 3 | 4 1 | 61 | | 0.199643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 33 2 2 | 25 76 | 7525 | 0.055998 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.057474 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | 7568 | 0.123395 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | 7569 | -0.060802 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | 7571 | 0.061743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192598
Printed all double excitations greater than 0.053909
*******************************************************************************
--------------------------
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= 0.461803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2262676516 6.1570560022
2 0.4051702792 11.0252441384
3 0.4599120194 12.5148426614
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.127320593336037
@@ 3 2 -459.948417965723195
@@ 3 3 -459.893676225593254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2511 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5135 %
||T1||/||T2|| : 7.4952
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 | | 0.912378 |
| 1 3 | 2 1 | 59 | | -0.298684 |
| 1 3 | 4 1 | 61 | | 0.226544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031527 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.053291 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028757 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3540 % / 1.2293 %
||T1||/||T2|| : 7.8841
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 | | 0.270013 |
| 1 3 | 2 1 | 59 | | 0.812957 |
| 1 3 | 3 1 | 60 | | 0.462838 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027432 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.038027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3596 %
Double Excitation Contribution (+/-): 0.3584 % / 1.2820 %
||T1||/||T2|| : 7.7434
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 | | -0.442713 |
| 1 3 | 3 1 | 60 | | 0.867437 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.033621 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.030390 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.034515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
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= 0.459912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226267 6.157034
2 0.405167 11.025167
3 0.459909 12.514771
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -459.893678873671661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2511 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5135 %
||T1||/||T2|| : 7.4952
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 | | 0.912381 |
| 1 3 | 2 1 | 59 | | -0.298674 |
| 1 3 | 4 1 | 61 | | 0.226545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031527 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.053291 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028757 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198243
Printed all double excitations greater than 0.026449
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4167 %
Double Excitation Contribution (+/-): 0.3540 % / 1.2293 %
||T1||/||T2|| : 7.8841
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 | | 0.270003 |
| 1 3 | 2 1 | 59 | | 0.812970 |
| 1 3 | 3 1 | 60 | | 0.462822 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027432 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.038028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198410
Printed all double excitations greater than 0.025166
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3596 %
Double Excitation Contribution (+/-): 0.3584 % / 1.2819 %
||T1||/||T2|| : 7.7435
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 | | -0.442692 |
| 1 3 | 3 1 | 60 | | 0.867449 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | 0.033620 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | (-) 7875 | -0.030390 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | (-) 7898 | -0.034515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025616
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= 0.405167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226360 6.159566
2 0.405210 11.026334
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -459.948377911568343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2598 %
Double Excitation Contribution (+/-): 0.2340 % / 1.5061 %
||T1||/||T2|| : 7.5144
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 | | 0.912478 |
| 1 3 | 2 1 | 59 | | -0.298559 |
| 1 3 | 4 1 | 61 | | 0.226499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031379 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.053055 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028681 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.029140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198252
Printed all double excitations greater than 0.026383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0263 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4260 %
Double Excitation Contribution (+/-): 0.3513 % / 1.2227 %
||T1||/||T2|| : 7.9078
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 | | 0.269917 |
| 1 3 | 2 1 | 59 | | 0.813080 |
| 1 3 | 3 1 | 60 | | 0.462786 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 43 34 1 2 | 100 77 | (+) 7700 | 0.027258 |
| 1 1 3 1 | 43 34 1 2 | 100 77 | (-) 7700 | -0.037847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025092
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226647 6.167379
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226647
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226647 6.167381
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.126941172682507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2857 %
Double Excitation Contribution (+/-): 0.2305 % / 1.4838 %
||T1||/||T2|| : 7.5718
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 | | 0.912734 |
| 1 3 | 2 1 | 59 | | -0.298283 |
| 1 3 | 4 1 | 61 | | 0.226390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030971 |
| 1 1 3 1 | 11 33 1 2 | 68 76 | (-) 7568 | -0.052316 |
| 1 1 3 1 | 12 33 1 2 | 69 76 | (-) 7569 | 0.028406 |
| 1 1 3 1 | 14 33 1 2 | 71 76 | (-) 7571 | -0.028903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198278
Printed all double excitations greater than 0.026187
*******************************************************************************
--------------------------
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= 0.545295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5019196198 13.6579276174
2 0.5043839747 13.7249861261
3 0.5439815514 14.8024909979
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.851668625128525
@@ 4 2 -459.849204270202620
@@ 4 3 -459.809606693559431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6651 %
Double Excitation Contribution : 5.3349 %
||T1||/||T2|| : 4.2124
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 | | 0.671427 |
| 3 2 | 1 1 | 23 | | 0.671427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053909 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062568 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053909 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8512 %
Double Excitation Contribution : 5.1488 %
||T1||/||T2|| : 4.2921
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 | | -0.664207 |
| 3 2 | 1 1 | 23 | | 0.664207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050830 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050830 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050830 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.194783
Printed all double excitations greater than 0.045382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9143 %
Double Excitation Contribution : 5.0857 %
||T1||/||T2|| : 4.3201
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 | | 0.658448 |
| 3 2 | 2 1 | 24 | | -0.658446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010572 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010812 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010572 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010812 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014707 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015934 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035882 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015189 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016689 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.009603 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.010728 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035882 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016689 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.018594 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.009603 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018594 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035882 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.009603 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016689 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018594 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014707 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.010728 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015934 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035882 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.009603 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015189 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016689 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.018594 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.028648 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.012931 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013806 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012177 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.009153 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.028648 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | 5756 | -0.009153 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.012931 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013806 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.028648 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.012931 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013806 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012177 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012177 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | 6647 | -0.009153 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.028648 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.009153 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.012931 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013806 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012177 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022820 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012251 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015838 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.030641 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014874 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014641 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010858 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.024260 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010740 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013359 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.024204 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014707 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013029 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013140 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010274 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016882 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.009543 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022820 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012251 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011625 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010826 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.011197 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018388 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.020787 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009763 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012044 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.011625 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016882 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011625 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015838 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.011893 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.010755 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022820 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009697 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012251 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.041076 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010740 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.009492 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018197 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016882 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016882 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010656 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010826 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018388 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.011893 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009763 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012044 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.011625 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010656 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015838 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.011197 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.010755 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022820 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009697 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012251 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.024260 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010740 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013359 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016882 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013140 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010274 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016882 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.009543 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015838 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.030641 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014874 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014641 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020787 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.041076 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010740 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.009492 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018197 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016882 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010858 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.024204 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014707 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013029 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.009021
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= 0.543982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501920 13.657946
2 0.504384 13.724998
3 0.543982 14.802509
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.809606039531843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6651 %
Double Excitation Contribution : 5.3349 %
||T1||/||T2|| : 4.2124
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 | | 0.671427 |
| 3 2 | 1 1 | 23 | | 0.671427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053909 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062568 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053909 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.194592
Printed all double excitations greater than 0.046195
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8512 %
Double Excitation Contribution : 5.1488 %
||T1||/||T2|| : 4.2921
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 | | -0.664207 |
| 3 2 | 1 1 | 23 | | 0.664207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050830 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050830 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050830 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.194783
Printed all double excitations greater than 0.045382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9143 %
Double Excitation Contribution : 5.0857 %
||T1||/||T2|| : 4.3201
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 | | 0.658448 |
| 3 2 | 2 1 | 24 | | -0.658446 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.010572 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010812 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.010572 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010812 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | 147 | -0.014707 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | 148 | 0.015934 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.035882 |
| 4 2 2 1 | 6 2 1 1 | 52 2 | 152 | -0.015189 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | -0.016689 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.009603 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | 2547 | 0.010728 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | -0.035882 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | 0.016689 |
| 1 2 3 1 | 1 2 1 2 | 58 25 | 2458 | -0.018594 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | 0.009603 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.018594 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | 0.035882 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | -0.009603 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | -0.016689 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.018594 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | 5702 | 0.014707 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | 5726 | -0.010728 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | 5802 | -0.015934 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.035882 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.009603 |
| 3 1 1 2 | 2 17 1 1 | 2 63 | 6202 | 0.015189 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | -0.016689 |
| 3 1 1 2 | 2 23 2 1 | 25 69 | 6825 | -0.018594 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.028648 |
| 4 1 2 2 | 2 1 1 1 | 48 47 | 4648 | -0.012931 |
| 4 1 2 2 | 4 1 1 1 | 50 47 | 4650 | 0.013806 |
| 4 1 2 2 | 9 1 1 1 | 55 47 | 4655 | 0.012177 |
| 4 1 2 2 | 1 2 1 1 | 47 48 | 4747 | -0.009153 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | 5751 | 0.028648 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | 5756 | -0.009153 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | 5851 | -0.012931 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | 6051 | 0.013806 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | 6147 | 0.028648 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | 6148 | -0.012931 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | 6150 | 0.013806 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | 6155 | 0.012177 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | 6551 | 0.012177 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | 6647 | -0.009153 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.028648 |
| 1 1 3 2 | 34 12 1 1 | 91 58 | 5791 | 0.009153 |
| 1 1 3 2 | 33 13 1 1 | 90 59 | 5890 | 0.012931 |
| 1 1 3 2 | 33 15 1 1 | 90 61 | 6090 | -0.013806 |
| 1 1 3 2 | 33 20 1 1 | 90 66 | 6590 | -0.012177 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | 0.022820 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | -0.012251 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.015838 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | 13080 | -0.030641 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014874 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | 0.014641 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | 0.010858 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | -0.024260 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | 13147 | 0.010740 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.013359 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | 13212 | 0.024204 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | 13213 | -0.014707 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | 13215 | 0.013029 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.013140 |
| 4 1 1 1 | 7 10 1 2 | 7 53 | 13543 | 0.010274 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | 0.016882 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | 13741 | 0.009543 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | -0.022820 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | 0.012251 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.011625 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | 12950 | 0.010826 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | 13015 | -0.011197 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | 13037 | -0.018388 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | -0.020787 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | 13086 | 0.009763 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | 13087 | -0.012044 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | 13091 | -0.011625 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | 0.016882 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.011625 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.015838 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | 13038 | 0.011893 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.010755 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.022820 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | 13042 | -0.009697 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | -0.012251 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | -0.041076 |
| 2 1 3 1 | 19 3 1 2 | 64 46 | 13124 | 0.010740 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.009492 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.018197 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | -0.016882 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | -0.016882 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | 0.010656 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | 15986 | -0.010826 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | 16073 | 0.018388 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | 16074 | -0.011893 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | 16122 | -0.009763 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | 16123 | 0.012044 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | 16127 | -0.011625 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | -0.010656 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.015838 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | 16028 | 0.011197 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | 0.010755 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.022820 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | 16078 | 0.009697 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | -0.012251 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | 0.024260 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | 16160 | -0.010740 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.013359 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | -0.016882 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.013140 |
| 3 2 2 2 | 6 11 1 1 | 28 97 | 16556 | -0.010274 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | -0.016882 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | 16777 | -0.009543 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.015838 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | 16116 | 0.030642 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014874 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | -0.014641 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.020787 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | 0.041076 |
| 2 2 3 2 | 18 5 1 1 | 63 91 | 16183 | -0.010740 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.009492 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.018197 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | 0.016882 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | -0.010858 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | 16248 | -0.024204 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | 16249 | 0.014707 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | 16251 | -0.013029 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | 0.016882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.194848
Printed all double excitations greater than 0.009021
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= 0.504384
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501967 13.659214
2 0.504423 13.726055
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.849164987378174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6841 %
Double Excitation Contribution : 5.3159 %
||T1||/||T2|| : 4.2204
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 | | 0.671507 |
| 3 2 | 1 1 | 23 | | 0.671507 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053754 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062438 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053754 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194611
Printed all double excitations greater than 0.046113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8685 %
Double Excitation Contribution : 5.1315 %
||T1||/||T2|| : 4.2997
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 | | -0.664272 |
| 3 2 | 1 1 | 23 | | 0.664272 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.050688 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050688 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.050688 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.050688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.194801
Printed all double excitations greater than 0.045306
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501970 13.659298
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.851618275261785
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6850 %
Double Excitation Contribution : 5.3150 %
||T1||/||T2|| : 4.2207
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 | | 0.671516 |
| 3 2 | 1 1 | 23 | | 0.671516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.053755 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062436 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053755 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194612
Printed all double excitations greater than 0.046109
*******************************************************************************
--------------------------
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= 0.524409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4892936995 13.3143588499
2 0.5056487783 13.7594031816
3 0.5236893673 14.2503125803
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.864294545397286
@@ 4 2 -459.847939466644959
@@ 4 3 -459.829898877646031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution (+/-): 0.2771 % / 1.1011 %
||T1||/||T2|| : 8.4592
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 | | 0.667983 |
| 2 3 | 2 1 | 47 | | -0.200097 |
| 3 2 | 1 1 | 23 | | 0.667983 |
| 3 2 | 2 1 | 24 | | -0.200097 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024330 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3720 %
Double Excitation Contribution (+/-): 0.2976 % / 1.3305 %
||T1||/||T2|| : 7.7732
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 | | 0.679759 |
| 3 2 | 1 1 | 23 | | -0.679759 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030491 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.2244 % / 1.0514 %
||T1||/||T2|| : 8.7967
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 | | 0.199859 |
| 2 3 | 2 1 | 47 | | 0.658322 |
| 3 2 | 1 1 | 23 | | 0.199859 |
| 3 2 | 2 1 | 24 | | 0.658322 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004609 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005609 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005415 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004609 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005609 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005415 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.005073 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005609 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009984 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006628 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.009508 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004690 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005856 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.007553 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004579 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006010 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017941 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008454 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004534 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008782 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004579 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006010 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017941 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004534 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008454 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008782 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.005073 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.009508 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.007553 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005609 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004690 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009984 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005856 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006628 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004832 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.016532 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.005047 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006939 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007900 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005269 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.016532 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006939 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006261 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007900 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006231 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005876 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006231 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.005047 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004990 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.005465 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004832 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.005465 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007302 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.013981 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.014454 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007753 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007061 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007214 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012273 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004755 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006732 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005636 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011499 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.007000 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006146 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004815 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006080 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006910 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009282 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007921 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010065 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004919 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005953 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005782 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008588 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008391 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005989 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005298 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006873 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011842 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004861 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006088 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019339 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008059 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005918 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004557 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006080 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009282 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005989 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004919 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005953 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005782 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007302 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005298 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006873 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011842 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004861 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006088 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006910 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012273 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004755 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006732 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008588 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004557 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004815 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008391 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.013981 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.014454 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007753 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007061 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007214 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007921 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010065 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019339 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008059 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005918 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005636 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011499 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.007000 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.004518
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= 0.523689
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489293 13.314342
2 0.505648 13.759384
3 0.523689 14.250302
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.829899248472998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6218 %
Double Excitation Contribution (+/-): 0.2771 % / 1.1011 %
||T1||/||T2|| : 8.4592
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 | | 0.667982 |
| 2 3 | 2 1 | 47 | | -0.200098 |
| 3 2 | 1 1 | 23 | | 0.667982 |
| 3 2 | 2 1 | 24 | | -0.200098 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024330 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198617
Printed all double excitations greater than 0.023479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3720 %
Double Excitation Contribution (+/-): 0.2976 % / 1.3305 %
||T1||/||T2|| : 7.7732
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 | | 0.679759 |
| 3 2 | 1 1 | 23 | | -0.679759 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030491 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7242 %
Double Excitation Contribution (+/-): 0.2244 % / 1.0514 %
||T1||/||T2|| : 8.7967
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 | | 0.199858 |
| 2 3 | 2 1 | 47 | | 0.658323 |
| 3 2 | 1 1 | 23 | | 0.199858 |
| 3 2 | 2 1 | 24 | | 0.658323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 1 | 25 1 | (-) 25 | -0.004609 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.005609 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005415 |
| 3 2 1 1 | 1 2 1 2 | 1 25 | (-) 2401 | 0.004609 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.005609 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005415 |
| 4 2 2 1 | 1 2 1 1 | 47 2 | (-) 147 | -0.005073 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.005609 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.009984 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.006628 |
| 4 2 2 1 | 1 2 1 2 | 47 25 | (-) 2447 | -0.009508 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.004690 |
| 4 2 2 1 | 9 2 1 2 | 55 25 | (-) 2455 | -0.005856 |
| 4 2 2 1 | 1 3 1 2 | 47 26 | (-) 2547 | -0.007553 |
| 1 2 3 1 | 33 1 1 1 | 90 1 | (-) 90 | -0.004579 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.006010 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.017941 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.008454 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.004534 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.008782 |
| 3 1 1 2 | 1 1 1 1 | 1 47 | (-) 4601 | 0.004579 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.006010 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.017941 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.004534 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.008454 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.008782 |
| 3 1 1 2 | 2 12 1 1 | 2 58 | (-) 5702 | 0.005073 |
| 3 1 1 2 | 2 12 2 1 | 25 58 | (-) 5725 | 0.009508 |
| 3 1 1 2 | 3 12 2 1 | 26 58 | (-) 5726 | 0.007553 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.005609 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | 0.004690 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.009984 |
| 3 1 1 2 | 2 20 2 1 | 25 66 | (-) 6525 | 0.005856 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.006628 |
| 4 1 2 2 | 5 3 1 1 | 51 49 | (-) 4851 | 0.004832 |
| 4 1 2 2 | 5 12 1 1 | 51 58 | (-) 5751 | -0.016532 |
| 4 1 2 2 | 10 12 1 1 | 56 58 | (-) 5756 | 0.005047 |
| 4 1 2 2 | 5 13 1 1 | 51 59 | (-) 5851 | 0.006939 |
| 4 1 2 2 | 5 15 1 1 | 51 61 | (-) 6051 | -0.007900 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (+) 6147 | -0.005269 |
| 4 1 2 2 | 1 16 1 1 | 47 62 | (-) 6147 | -0.016532 |
| 4 1 2 2 | 2 16 1 1 | 48 62 | (-) 6148 | 0.006939 |
| 4 1 2 2 | 3 16 1 1 | 49 62 | (+) 6149 | -0.006261 |
| 4 1 2 2 | 4 16 1 1 | 50 62 | (-) 6150 | -0.007900 |
| 4 1 2 2 | 9 16 1 1 | 55 62 | (-) 6155 | -0.006231 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (+) 6551 | 0.005876 |
| 4 1 2 2 | 5 20 1 1 | 51 66 | (-) 6551 | -0.006231 |
| 4 1 2 2 | 1 21 1 1 | 47 67 | (-) 6647 | 0.005047 |
| 4 1 2 2 | 2 23 1 1 | 48 69 | (+) 6848 | 0.004990 |
| 1 1 3 2 | 1 1 1 1 | 58 47 | (-) 4658 | 0.005465 |
| 1 1 3 2 | 35 16 1 1 | 92 62 | (-) 6192 | 0.004832 |
| 1 1 3 2 | 33 23 1 1 | 90 69 | (-) 6890 | 0.005465 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.007302 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (+) 13080 | 0.013981 |
| 4 1 1 1 | 9 3 2 2 | 20 46 | (-) 13080 | -0.014454 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (+) 13081 | -0.007753 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007061 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.007214 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.012273 |
| 4 1 1 1 | 8 4 2 2 | 19 47 | (-) 13147 | 0.004755 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | -0.006732 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (+) 13212 | -0.005636 |
| 4 1 1 1 | 5 5 2 2 | 16 48 | (-) 13212 | 0.011499 |
| 4 1 1 1 | 6 5 2 2 | 17 48 | (-) 13213 | -0.007000 |
| 4 1 1 1 | 8 5 2 2 | 19 48 | (-) 13215 | 0.006146 |
| 4 1 1 1 | 1 13 1 2 | 1 56 | (-) 13741 | 0.004815 |
| 3 1 2 1 | 4 1 1 2 | 26 44 | (-) 12950 | 0.006080 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.006910 |
| 3 1 2 1 | 23 2 1 2 | 45 45 | (-) 13037 | -0.009282 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | 0.007921 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010065 |
| 3 1 2 1 | 4 3 1 2 | 26 46 | (-) 13086 | 0.004919 |
| 3 1 2 1 | 5 3 1 2 | 27 46 | (-) 13087 | -0.005953 |
| 3 1 2 1 | 9 3 1 2 | 31 46 | (-) 13091 | -0.005782 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.008588 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.008391 |
| 2 1 3 1 | 1 2 1 2 | 46 45 | (-) 13038 | 0.005989 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | -0.005298 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (+) 13041 | 0.006873 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.011842 |
| 2 1 3 1 | 5 2 1 2 | 50 45 | (-) 13042 | -0.004861 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.006088 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.019339 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | -0.008059 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005918 |
| 2 1 3 1 | 23 12 1 2 | 68 55 | (-) 13740 | -0.004557 |
| 4 2 1 2 | 2 3 1 1 | 2 89 | (-) 15986 | 0.006080 |
| 4 2 1 2 | 10 4 2 1 | 21 90 | (-) 16073 | -0.009282 |
| 4 2 1 2 | 11 4 2 1 | 22 90 | (-) 16074 | 0.005989 |
| 4 2 1 2 | 2 5 1 1 | 2 91 | (-) 16122 | 0.004919 |
| 4 2 1 2 | 3 5 1 1 | 3 91 | (-) 16123 | -0.005953 |
| 4 2 1 2 | 7 5 1 1 | 7 91 | (-) 16127 | 0.005782 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.007302 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005298 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (+) 16077 | -0.006873 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.011842 |
| 3 2 2 2 | 4 4 1 1 | 26 90 | (-) 16078 | -0.004861 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.006088 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.006910 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.012273 |
| 3 2 2 2 | 18 5 1 1 | 40 91 | (-) 16160 | 0.004755 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | -0.006732 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.008588 |
| 3 2 2 2 | 22 14 1 1 | 44 100 | (-) 16776 | -0.004557 |
| 3 2 2 2 | 23 14 1 1 | 45 100 | (-) 16777 | 0.004815 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.008391 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (+) 16116 | 0.013981 |
| 2 2 3 2 | 19 4 1 1 | 64 90 | (-) 16116 | -0.014454 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (+) 16117 | -0.007753 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007061 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.007214 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.007921 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | -0.010065 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.019339 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | -0.008059 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005918 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (+) 16248 | -0.005636 |
| 2 2 3 2 | 15 6 1 1 | 60 92 | (-) 16248 | 0.011499 |
| 2 2 3 2 | 16 6 1 1 | 61 92 | (-) 16249 | -0.007000 |
| 2 2 3 2 | 18 6 1 1 | 63 92 | (-) 16251 | 0.006146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198720
Printed all double excitations greater than 0.004518
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= 0.505648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489309 13.314772
2 0.505668 13.759922
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.847920407387164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6238 %
Double Excitation Contribution (+/-): 0.2766 % / 1.0996 %
||T1||/||T2|| : 8.4654
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 | | 0.667990 |
| 2 3 | 2 1 | 47 | | -0.200103 |
| 3 2 | 1 1 | 23 | | 0.667989 |
| 3 2 | 2 1 | 24 | | -0.200103 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024303 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023462
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3746 %
Double Excitation Contribution (+/-): 0.2970 % / 1.3284 %
||T1||/||T2|| : 7.7796
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 | | 0.679773 |
| 3 2 | 1 1 | 23 | | -0.679773 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.030463 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.030463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198368
Printed all double excitations greater than 0.025499
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489295 13.314407
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.864292786866258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6238 %
Double Excitation Contribution (+/-): 0.2766 % / 1.0996 %
||T1||/||T2|| : 8.4654
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 | | 0.667990 |
| 2 3 | 2 1 | 47 | | -0.200103 |
| 3 2 | 1 1 | 23 | | 0.667989 |
| 3 2 | 2 1 | 24 | | -0.200103 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024303 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.024303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198619
Printed all double excitations greater than 0.023462
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0982592738
Total MP2 energy: -460.3242292369
Total CC2 energy: -460.3250332414
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4181600 | 11.37871 | 91775.509 | 96.93 |
| ^1A1 | 2 | 0.5071046 | 13.79902 | 111296.600 | 97.25 |
| ^1A1 | 3 | 0.5480813 | 14.91405 | 120289.941 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3058786 | 8.32338 | 67132.599 | 99.41 |
| ^3A1 | 2 | 0.4729593 | 12.86988 | 103802.567 | 99.26 |
| ^3A1 | 3 | 0.4931498 | 13.41929 | 108233.860 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2536768 | 6.90290 | 55675.615 | 96.23 |
| ^1B1 | 2 | 0.4274199 | 11.63069 | 93807.826 | 96.26 |
| ^1B1 | 3 | 0.4719620 | 12.84274 | 103583.680 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2317858 | 6.30721 | 50871.113 | 99.01 |
| ^3B1 | 2 | 0.4084325 | 11.11401 | 89640.571 | 98.95 |
| ^3B1 | 3 | 0.4628883 | 12.59583 | 101592.233 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2536768 | 6.90290 | 55675.615 | 96.23 |
| ^1B2 | 2 | 0.4274199 | 11.63069 | 93807.826 | 96.26 |
| ^1B2 | 3 | 0.4719620 | 12.84274 | 103583.680 | 96.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2317858 | 6.30721 | 50871.113 | 99.01 |
| ^3B2 | 2 | 0.4084325 | 11.11401 | 89640.571 | 98.95 |
| ^3B2 | 3 | 0.4628883 | 12.59583 | 101592.233 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5071045 | 13.79902 | 111296.579 | 96.76 |
| ^1A2 | 2 | 0.5097625 | 13.87134 | 111879.937 | 96.91 |
| ^1A2 | 3 | 0.5507085 | 14.98554 | 120866.542 | 97.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4931492 | 13.41927 | 108233.737 | 99.11 |
| ^3A2 | 2 | 0.5110907 | 13.90749 | 112171.450 | 98.97 |
| ^3A2 | 3 | 0.5281300 | 14.37115 | 115911.144 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9068732496
2 ^1A1 -459.8179286157
3 ^1A1 -459.7769519369
1 ^3A1 -460.0191546114
2 ^3A1 -459.8520739422
3 ^3A1 -459.8318834859
1 ^1B1 -460.0713564716
2 ^1B1 -459.8976133320
3 ^1B1 -459.8530712627
1 ^3B1 -460.0932473953
2 ^3B1 -459.9166007437
3 ^3B1 -459.8621449629
1 ^1B2 -460.0713564716
2 ^1B2 -459.8976133320
3 ^1B2 -459.8530712627
1 ^3B2 -460.0932473953
2 ^3B2 -459.9166007437
3 ^3B2 -459.8621449629
1 ^1A2 -459.8179287107
2 ^1A2 -459.8152707335
3 ^1A2 -459.7743247514
1 ^3A2 -459.8318840471
2 ^3A2 -459.8139425032
3 ^3A2 -459.7969032064
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.3250332414
Total CCSD energy: -460.3432484572
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4152849 | 11.30048 | 91144.495 | 95.38 |
| ^1A1 | 2 | 0.5037241 | 13.70703 | 110554.670 | 96.20 |
| ^1A1 | 3 | 0.5459105 | 14.85498 | 119813.510 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3034254 | 8.25663 | 66594.186 | 99.18 |
| ^3A1 | 2 | 0.4709602 | 12.81548 | 103363.816 | 99.06 |
| ^3A1 | 3 | 0.4905896 | 13.34962 | 107671.980 | 98.88 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2490995 | 6.77834 | 54671.020 | 94.02 |
| ^1B1 | 2 | 0.4252691 | 11.57216 | 93335.787 | 95.16 |
| ^1B1 | 3 | 0.4704190 | 12.80075 | 103245.046 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2289527 | 6.23012 | 50249.317 | 98.59 |
| ^3B1 | 2 | 0.4066848 | 11.06646 | 89256.994 | 98.75 |
| ^3B1 | 3 | 0.4618029 | 12.56630 | 101354.013 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2490995 | 6.77834 | 54671.020 | 94.02 |
| ^1B2 | 2 | 0.4252691 | 11.57216 | 93335.787 | 95.16 |
| ^1B2 | 3 | 0.4704190 | 12.80075 | 103245.046 | 95.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2289527 | 6.23012 | 50249.317 | 98.59 |
| ^3B2 | 2 | 0.4066848 | 11.06646 | 89256.994 | 98.75 |
| ^3B2 | 3 | 0.4618029 | 12.56630 | 101354.013 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5037240 | 13.70703 | 110554.631 | 95.60 |
| ^1A2 | 2 | 0.5061881 | 13.77408 | 111095.440 | 95.79 |
| ^1A2 | 3 | 0.5452950 | 14.83823 | 119678.429 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4905892 | 13.34961 | 107671.881 | 98.88 |
| ^3A2 | 2 | 0.5071118 | 13.79922 | 111298.183 | 98.69 |
| ^3A2 | 3 | 0.5244093 | 14.26990 | 115094.529 | 98.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9279635787
2 ^1A1 -459.8395243145
3 ^1A1 -459.7973379348
1 ^3A1 -460.0398230163
2 ^3A1 -459.8722882553
3 ^3A1 -459.8526588127
1 ^1B1 -460.0941489576
2 ^1B1 -459.9179793165
3 ^1B1 -459.8728294106
1 ^3B1 -460.1142957187
2 ^3B1 -459.9365636645
3 ^3B1 -459.8814455885
1 ^1B2 -460.0941489576
2 ^1B2 -459.9179793165
3 ^1B2 -459.8728294106
1 ^3B2 -460.1142957187
2 ^3B2 -459.9365636645
3 ^3B2 -459.8814455885
1 ^1A2 -459.8395244921
2 ^1A2 -459.8370603831
3 ^1A2 -459.7979534084
1 ^3A2 -459.8526592642
2 ^3A2 -459.8361366169
3 ^3A2 -459.8188391913
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.3432484572
Total CC3 energy: -460.3535882449
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4126957 | 11.23002 | 90576.231 | 94.51 |
| ^1A1 | 2 | 0.5019708 | 13.65932 | 110169.856 | 95.41 |
| ^1A1 | 3 | 0.5432950 | 14.78381 | 119239.471 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3038246 | 8.26749 | 66681.783 | 99.05 |
| ^3A1 | 2 | 0.4702785 | 12.79693 | 103214.189 | 98.86 |
| ^3A1 | 3 | 0.4893207 | 13.31509 | 107393.484 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2454906 | 6.68014 | 53878.953 | 92.73 |
| ^1B1 | 2 | 0.4229063 | 11.50787 | 92817.200 | 94.03 |
| ^1B1 | 3 | 0.4681725 | 12.73962 | 102751.982 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2266471 | 6.16738 | 49743.282 | 98.29 |
| ^3B1 | 2 | 0.4052103 | 11.02633 | 88933.388 | 98.43 |
| ^3B1 | 3 | 0.4599094 | 12.51477 | 100938.439 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2454906 | 6.68014 | 53878.953 | 92.73 |
| ^1B2 | 2 | 0.4229063 | 11.50787 | 92817.200 | 94.03 |
| ^1B2 | 3 | 0.4681725 | 12.73962 | 102751.982 | 94.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2266471 | 6.16738 | 49743.282 | 98.29 |
| ^3B2 | 2 | 0.4052103 | 11.02633 | 88933.388 | 98.43 |
| ^3B2 | 3 | 0.4599094 | 12.51477 | 100938.439 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5019700 | 13.65930 | 110169.673 | 94.68 |
| ^1A2 | 2 | 0.5044233 | 13.72606 | 110708.107 | 94.87 |
| ^1A2 | 3 | 0.5439822 | 14.80251 | 119390.293 | 94.91 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4892955 | 13.31441 | 107387.939 | 98.62 |
| ^3A2 | 2 | 0.5056678 | 13.75992 | 110981.261 | 98.37 |
| ^3A2 | 3 | 0.5236890 | 14.25030 | 114936.448 | 98.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -459.9408925671
2 ^1A1 -459.8516174430
3 ^1A1 -459.8102932356
1 ^3A1 -460.0497636846
2 ^3A1 -459.8833097939
3 ^3A1 -459.8642675246
1 ^1B1 -460.1080976684
2 ^1B1 -459.9306819587
3 ^1B1 -459.8854157612
1 ^3B1 -460.1269411727
2 ^3B1 -459.9483779116
3 ^3B1 -459.8936788737
1 ^1B2 -460.1080976684
2 ^1B2 -459.9306819587
3 ^1B2 -459.8854157612
1 ^3B2 -460.1269411727
2 ^3B2 -459.9483779116
3 ^3B2 -459.8936788737
1 ^1A2 -459.8516182753
2 ^1A2 -459.8491649874
3 ^1A2 -459.8096060395
1 ^3A2 -459.8642927869
2 ^3A2 -459.8479204074
3 ^3A2 -459.8298992485
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8994.083 2709.053
Date and time (Linux) : Wed Jan 22 19:24:00 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 29 minutes 58 seconds
Total wall time used in DALTON: 45 minutes 10 seconds
Date and time (Linux) : Wed Jan 22 19:24:00 2020
Host name : nazare086.cluster
Reference in New Issue Copy Permalink