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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-27.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:19:48 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
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
*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 2.02 seconds
Total CPU time used in HERMIT: 2.36 seconds
Total wall time used in HERMIT: 0.60 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 19:19:49 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
-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 : 1.396 0.375
.-----------------------------------.
| --- 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 19:19:49 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 : 1.46 seconds
Total wall time used in SIRIUS : 0.39 seconds
Date and time (Linux) : Wed Jan 22 19:19:49 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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.4548534485943492
Iter. 1: Coupled cluster CC2 energy : -460.4548131710012626
Iter. 2: Coupled cluster CC2 energy : -460.4561881562774488
Iter. 3: Coupled cluster CC2 energy : -460.4563072242435737
Iter. 4: Coupled cluster CC2 energy : -460.4562629536920326
Iter. 5: Coupled cluster CC2 energy : -460.4562649231609726
Iter. 6: Coupled cluster CC2 energy : -460.4562663097801760
Iter. 7: Coupled cluster CC2 energy : -460.4562658751299864
Iter. 8: Coupled cluster CC2 energy : -460.4562658389597800
Iter. 9: Coupled cluster CC2 energy : -460.4562658576335252
Iter. 10: Coupled cluster CC2 energy : -460.4562658604162380
CC2 energy converged to within 0.10D-07 is -460.456265860416
Final 2-norm of the CC vector function: 1.11604924D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0982592738
Total MP2 energy: -460.4548534486
Total CC2 energy: -460.4562658604
+--------------------------------------------+
! 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: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4176534987 11.3649298208
2 0.5068723642 13.7926986467
3 0.5476093396 14.9012081365
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.038612361678759
@@ 1 2 -459.949393496250366
@@ 1 3 -459.908656520828060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9046 %
Double Excitation Contribution : 3.0954 %
||T1||/||T2|| : 5.5952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.924935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.035408 |
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.045459 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.043490 |
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.036436 |
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.036436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.196880
Printed all double excitations greater than 0.035187
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2267 %
Double Excitation Contribution : 2.7733 %
||T1||/||T2|| : 5.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.681910 |
| 3 3 | 1 2 | 285 | | -0.681910 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047224 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197207
Printed all double excitations greater than 0.033307
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3647 %
Double Excitation Contribution : 3.6353 %
||T1||/||T2|| : 5.1486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.241338 |
| 1 1 | 2 5 | 174 | | 0.466067 |
| 1 1 | 3 5 | 175 | | 0.424993 |
| 2 2 | 1 2 | 239 | | 0.456048 |
| 2 2 | 2 2 | 240 | | -0.197198 |
| 3 3 | 1 2 | 285 | | 0.456048 |
| 3 3 | 2 2 | 286 | | -0.197198 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.043049 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.043049 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.051523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196331
Printed all double excitations greater than 0.038133
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3055850735 8.3153928432
2 0.4731208412 12.8742729885
3 0.4931094720 13.4181913003
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.150680786938210
@@ 1 2 -459.983145019184008
@@ 1 3 -459.963156388411335
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4008 %
Double Excitation Contribution (+/-): 0.1674 % / 0.4317 %
||T1||/||T2|| : 12.8802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.881398 |
| 1 1 | 2 5 | 174 | | -0.357696 |
| 1 1 | 4 5 | 176 | | 0.261076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2477 %
Double Excitation Contribution (+/-): 0.2915 % / 0.4608 %
||T1||/||T2|| : 11.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.659686 |
| 2 2 | 2 2 | 240 | | -0.205383 |
| 3 3 | 1 2 | 285 | | 0.659686 |
| 3 3 | 2 2 | 286 | | -0.205383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0955 %
Double Excitation Contribution (+/-): 0.2445 % / 0.6600 %
||T1||/||T2|| : 10.4673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.671309 |
| 3 3 | 1 2 | 285 | | 0.671309 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019021
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530935128 6.8870248187
2 0.4272881559 11.6271021785
3 0.4716166685 12.8333423661
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.203172347585962
@@ 2 2 -460.028977704520116
@@ 2 3 -459.984649191926735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2084 %
Double Excitation Contribution : 3.7916 %
||T1||/||T2|| : 5.0373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.927412 |
| 1 2 | 2 2 | 160 | | -0.238929 |
| 1 2 | 4 2 | 162 | | 0.196292 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.074201 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.039927 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.047986 |
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.039026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2465 %
Double Excitation Contribution : 3.7535 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.228843 |
| 1 2 | 2 2 | 160 | | 0.858026 |
| 1 2 | 3 2 | 161 | | 0.388402 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.044184 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.055256 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution : 3.4638 %
||T1||/||T2|| : 5.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.380122 |
| 1 2 | 3 2 | 161 | | 0.896068 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069072 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037222
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2316075716 6.3023626181
2 0.4082970154 11.1103269576
3 0.4627500019 12.5920680958
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.224658288767330
@@ 2 2 -460.047968845024116
@@ 2 3 -459.993515858483136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.2270 % / 0.7723 %
||T1||/||T2|| : 9.9534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.921154 |
| 1 2 | 2 2 | 160 | | -0.286989 |
| 1 2 | 4 2 | 162 | | 0.222208 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.031066 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9405 %
Double Excitation Contribution (+/-): 0.3058 % / 0.7537 %
||T1||/||T2|| : 9.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.259317 |
| 1 2 | 2 2 | 160 | | 0.829168 |
| 1 2 | 3 2 | 161 | | 0.444681 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020837 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.025232 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.025156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8868 %
Double Excitation Contribution (+/-): 0.3190 % / 0.7942 %
||T1||/||T2|| : 9.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.425174 |
| 1 2 | 3 2 | 161 | | 0.881219 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027908 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.021334 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021102
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530935128 6.8870248187
2 0.4272881559 11.6271021785
3 0.4716166685 12.8333423661
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.203172347585962
@@ 3 2 -460.028977704520116
@@ 3 3 -459.984649191926735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2084 %
Double Excitation Contribution : 3.7916 %
||T1||/||T2|| : 5.0373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.927412 |
| 1 3 | 2 2 | 182 | | -0.238929 |
| 1 3 | 4 2 | 184 | | 0.196292 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.047986 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.074201 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.039927 |
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.039026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2465 %
Double Excitation Contribution : 3.7535 %
||T1||/||T2|| : 5.0638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.228843 |
| 1 3 | 2 2 | 182 | | 0.858026 |
| 1 3 | 3 2 | 183 | | 0.388402 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.044184 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065336 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.055256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196211
Printed all double excitations greater than 0.038748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5362 %
Double Excitation Contribution : 3.4638 %
||T1||/||T2|| : 5.2792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.380122 |
| 1 3 | 3 2 | 183 | | 0.896068 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051596 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.196506
Printed all double excitations greater than 0.037222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2316075716 6.3023626181
2 0.4082970154 11.1103269576
3 0.4627500019 12.5920680958
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.224658288767273
@@ 3 2 -460.047968845024116
@@ 3 3 -459.993515858483136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.2270 % / 0.7723 %
||T1||/||T2|| : 9.9534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.921154 |
| 1 3 | 2 2 | 182 | | -0.286989 |
| 1 3 | 4 2 | 184 | | 0.222208 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025055 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.031066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9405 %
Double Excitation Contribution (+/-): 0.3058 % / 0.7537 %
||T1||/||T2|| : 9.6635
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.259317 |
| 1 3 | 2 2 | 182 | | 0.829168 |
| 1 3 | 3 2 | 183 | | 0.444681 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020837 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.025232 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.025156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8868 %
Double Excitation Contribution (+/-): 0.3190 % / 0.7942 %
||T1||/||T2|| : 9.4249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.425174 |
| 1 3 | 3 2 | 183 | | 0.881219 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.021334 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025148 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198884
Printed all double excitations greater than 0.021102
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5068723042 13.7926970137
2 0.5095402419 13.8652952917
3 0.5503575939 14.9759919415
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.949393556263203
@@ 4 2 -459.946725618557309
@@ 4 3 -459.905908266478718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7332 %
Double Excitation Contribution : 3.2668 %
||T1||/||T2|| : 5.4416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.680175 |
| 3 2 | 1 2 | 79 | | 0.680179 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050302 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043902 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043902 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.196706
Printed all double excitations greater than 0.036148
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8846 %
Double Excitation Contribution : 3.1154 %
||T1||/||T2|| : 5.5766
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.673758 |
| 3 2 | 1 2 | 79 | | 0.673765 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041234 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041234 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041233 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196860
Printed all double excitations greater than 0.035301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0604 %
Double Excitation Contribution : 2.9396 %
||T1||/||T2|| : 5.7461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.669504 |
| 3 2 | 2 2 | 80 | | -0.669519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008432 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007380 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008432 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010274 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008648 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007380 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010273 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008648 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009532 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011985 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027935 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011247 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012025 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027934 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012025 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.014811 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014811 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.007907 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027934 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012024 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014811 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009532 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.007907 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011985 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027934 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011247 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012024 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.014811 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.013604 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010238 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007197 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007198 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.013604 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.013604 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.013604 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010238 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.007198 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010238 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010238 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007197 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008417 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.007983 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.024485 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.012495 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012614 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.016997 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008877 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009372 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.008417 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.020394 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012495 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010781 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.007853 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011920 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008470 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.008776 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011654 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009194 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014655 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007497 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011741 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029705 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009733 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014746 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011654 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007397 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007307 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.007096 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.008478 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014655 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007497 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008417 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011741 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012403 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.007646 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.007690 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.007860 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014655 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.007383 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007497 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.020542 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009733 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012588 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011654 |
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.007746 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011654 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.007983 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011741 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011741 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.024484 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.012494 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012614 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.016997 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008877 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009372 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.008416 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014745 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011654 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007397 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.020394 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012495 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010780 |
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.007746 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011654 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011654 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009194 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.020542 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009733 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007307 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.007096 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.008478 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012403 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.007646 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.007690 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.007859 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014655 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.007382 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007497 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012588 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011654 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029705 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009733 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.007852 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011920 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008470 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.008776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.197038
Printed all double excitations greater than 0.006858
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4931087157 13.4181707211
2 0.5108637372 13.9013094312
3 0.5279310997 14.3657359902
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.963157144683919
@@ 4 2 -459.945402123241252
@@ 4 3 -459.928334760719508
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0955 %
Double Excitation Contribution (+/-): 0.2445 % / 0.6600 %
||T1||/||T2|| : 10.4672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671306 |
| 3 2 | 1 2 | 79 | | 0.671307 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019065 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019021
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9619 %
Double Excitation Contribution (+/-): 0.2581 % / 0.7800 %
||T1||/||T2|| : 9.7636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.683101 |
| 3 2 | 1 2 | 79 | | -0.683099 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024177 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.198959
Printed all double excitations greater than 0.020378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2065 %
Double Excitation Contribution (+/-): 0.2074 % / 0.5862 %
||T1||/||T2|| : 11.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.663055 |
| 3 2 | 2 2 | 80 | | 0.663063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004044 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004011 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004044 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004991 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004181 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004011 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004991 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004180 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.003626 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004222 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008457 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005024 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005748 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012973 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005822 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004156 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004749 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006729 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004014 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.003626 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005748 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012973 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005822 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006729 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004156 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004013 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004221 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008457 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004749 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005023 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.004718 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004519 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007137 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.003654 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006505 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007137 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004101 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.003653 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005038 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.003570 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004519 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005617 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005038 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004318 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003570 |
| 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | -0.003626 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.004718 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004330 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012697 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011206 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007148 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005727 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006019 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007619 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.007931 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003606 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004309 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004487 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.004120 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005510 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009280 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.003867 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005692 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004911 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003871 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004457 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003983 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003739 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006112 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014030 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003736 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006588 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004150 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003573 |
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003661 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004112 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005452 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007388 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005902 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.003679 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.003691 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.003715 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006259 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007190 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003699 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009875 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003972 |
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003729 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004174 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006065 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005739 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004331 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005449 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006108 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012699 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011208 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007147 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005727 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006019 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007619 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.007930 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003606 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004309 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004487 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.004120 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006587 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004150 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005508 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009277 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.003866 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005691 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004911 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007388 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009875 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003973 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003573 |
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003661 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004112 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005901 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.003679 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.003691 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.003715 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006259 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007189 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003699 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006065 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005739 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014031 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003736 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003871 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003728 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004455 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004174 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003983 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9403
Printed all single excitations greater than 0.199205
Printed all double excitations greater than 0.003563
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4562658604162380
Iter. 1: Coupled cluster CCSD energy : -460.4653300873401349
Iter. 2: Coupled cluster CCSD energy : -460.4704898197230705
Iter. 3: Coupled cluster CCSD energy : -460.4704655592208837
Iter. 4: Coupled cluster CCSD energy : -460.4704424934468534
Iter. 5: Coupled cluster CCSD energy : -460.4704572751596174
Iter. 6: Coupled cluster CCSD energy : -460.4704580242669181
Iter. 7: Coupled cluster CCSD energy : -460.4704575259136163
Iter. 8: Coupled cluster CCSD energy : -460.4704577413583593
Iter. 9: Coupled cluster CCSD energy : -460.4704577143367601
Iter. 10: Coupled cluster CCSD energy : -460.4704576939773801
Iter. 11: Coupled cluster CCSD energy : -460.4704576930865869
CCSD energy converged to within 0.10D-07 is -460.470457693087
Final 2-norm of the CC vector function: 2.16476829D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.4562658604
Total CCSD energy: -460.4704576931
+--------------------------------------------+
! 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: 108415
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 0.4151826004 11.2976932573
2 0.5037797503 13.7085443436
3 0.5459720729 14.8566558445
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.055275092666420
@@ 1 2 -459.966677942751346
@@ 1 3 -459.924485620153064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5087 %
Double Excitation Contribution : 4.4913 %
||T1||/||T2|| : 4.6114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.912044 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.062753 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051648 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9169
Printed all single excitations greater than 0.195457
Printed all double excitations greater than 0.042386
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2905 %
Double Excitation Contribution : 3.7095 %
||T1||/||T2|| : 5.0949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.676889 |
| 3 3 | 1 2 | 285 | | -0.676889 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051486 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.051486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.196255
Printed all double excitations greater than 0.038520
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2463 %
Double Excitation Contribution : 4.7537 %
||T1||/||T2|| : 4.4762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.240951 |
| 1 1 | 2 5 | 174 | | 0.505003 |
| 1 1 | 3 5 | 175 | | 0.445863 |
| 2 2 | 1 2 | 239 | | 0.412104 |
| 2 2 | 2 2 | 240 | | -0.208991 |
| 3 3 | 1 2 | 285 | | 0.412104 |
| 3 3 | 2 2 | 286 | | -0.208991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.011974 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.016001 |
| 1 1 1 1 | 4 1 5 4 | 176 130 | 15530 | -0.012891 |
| 1 1 1 1 | 2 2 5 4 | 174 131 | 15182 | 0.031548 |
| 1 1 1 1 | 3 2 5 4 | 175 131 | 15356 | 0.015855 |
| 1 1 1 1 | 6 2 5 4 | 178 131 | 15884 | -0.013989 |
| 1 1 1 1 | 2 3 5 4 | 174 132 | 15183 | 0.025806 |
| 1 1 1 1 | 3 3 5 4 | 175 132 | 15357 | 0.015543 |
| 1 1 1 1 | 2 6 5 4 | 174 135 | 15186 | -0.012625 |
| 1 1 1 1 | 3 6 5 4 | 175 135 | 15360 | -0.009128 |
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.036106 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.030154 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.016456 |
| 1 1 1 1 | 7 1 5 5 | 179 173 | 16104 | -0.009410 |
| 1 1 1 1 | 8 1 5 5 | 180 173 | 16283 | -0.012400 |
| 1 1 1 1 | 9 1 5 5 | 181 173 | 16463 | -0.020577 |
| 1 1 1 1 | 11 1 5 5 | 183 173 | 16826 | -0.013892 |
| 1 1 1 1 | 3 2 5 5 | 175 174 | 15399 | 0.012059 |
| 1 1 1 1 | 4 2 5 5 | 176 174 | 15574 | 0.015207 |
| 1 1 1 1 | 6 2 5 5 | 178 174 | 15927 | -0.011340 |
| 1 1 1 1 | 3 3 5 5 | 175 175 | 15400 | -0.013578 |
| 1 1 1 1 | 6 3 5 5 | 178 175 | 15928 | -0.009125 |
| 1 1 1 1 | 9 3 5 5 | 181 175 | 16465 | -0.013429 |
| 1 1 1 1 | 6 4 5 5 | 178 176 | 15929 | 0.014719 |
| 2 1 2 1 | 1 1 2 4 | 239 130 | 28571 | 0.010105 |
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.023593 |
| 2 1 2 1 | 3 2 2 4 | 241 131 | 29051 | 0.009789 |
| 2 1 2 1 | 5 2 2 4 | 243 131 | 29534 | 0.011904 |
| 2 1 2 1 | 2 3 2 4 | 240 132 | 28812 | 0.015810 |
| 2 1 2 1 | 5 3 2 4 | 243 132 | 29535 | 0.011321 |
| 2 1 2 1 | 1 4 2 4 | 239 133 | 28574 | 0.009634 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041290 |
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.019894 |
| 2 1 2 1 | 1 2 2 5 | 239 174 | 28615 | 0.018997 |
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | -0.013384 |
| 2 1 2 1 | 4 2 2 5 | 242 174 | 29335 | 0.010967 |
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | 0.009073 |
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.013516 |
| 2 1 2 1 | 4 3 2 5 | 242 175 | 29336 | 0.013080 |
| 2 1 2 1 | 1 4 2 5 | 239 176 | 28617 | 0.015780 |
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014485 |
| 3 1 3 1 | 1 1 2 4 | 285 130 | 40600 | 0.010105 |
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.023593 |
| 3 1 3 1 | 3 2 2 4 | 287 131 | 41172 | 0.009789 |
| 3 1 3 1 | 5 2 2 4 | 289 131 | 41747 | 0.011904 |
| 3 1 3 1 | 2 3 2 4 | 286 132 | 40887 | 0.015810 |
| 3 1 3 1 | 5 3 2 4 | 289 132 | 41748 | 0.011321 |
| 3 1 3 1 | 1 4 2 4 | 285 133 | 40603 | 0.009634 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.041290 |
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.019894 |
| 3 1 3 1 | 1 2 2 5 | 285 174 | 40644 | 0.018997 |
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013384 |
| 3 1 3 1 | 4 2 2 5 | 288 174 | 41502 | 0.010967 |
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009073 |
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013516 |
| 3 1 3 1 | 4 3 2 5 | 288 175 | 41503 | 0.013080 |
| 3 1 3 1 | 1 4 2 5 | 285 176 | 40646 | 0.015780 |
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.014485 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.030288 |
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.008750 |
| 2 2 2 2 | 4 1 2 2 | 242 239 | 29400 | 0.010423 |
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.010442 |
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.009204 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.042599 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.030288 |
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.008750 |
| 3 3 3 3 | 4 1 2 2 | 288 285 | 41613 | 0.010423 |
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.010442 |
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.009204 |
| 2 2 1 1 | 2 1 5 4 | 94 70 | 51719 | 0.014299 |
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.008767 |
| 2 2 1 1 | 2 1 5 5 | 94 93 | 51742 | -0.018638 |
| 1 2 2 1 | 2 1 2 4 | 160 70 | 60068 | -0.009008 |
| 1 2 2 1 | 5 1 2 4 | 163 70 | 60551 | -0.014720 |
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.013035 |
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.009578 |
| 1 2 2 1 | 1 1 2 5 | 159 93 | 59932 | 0.012256 |
| 1 2 2 1 | 2 1 2 5 | 160 93 | 60091 | 0.012907 |
| 1 2 2 1 | 3 1 2 5 | 161 93 | 60251 | 0.010110 |
| 1 2 2 1 | 4 1 2 5 | 162 93 | 60412 | 0.009986 |
| 1 2 2 1 | 5 1 2 5 | 163 93 | 60574 | 0.018144 |
| 1 2 2 1 | 6 1 2 5 | 164 93 | 60737 | -0.009024 |
| 1 2 2 1 | 1 2 2 5 | 159 94 | 59933 | -0.015837 |
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008731 |
| 1 2 2 1 | 2 3 2 5 | 160 95 | 60093 | -0.011721 |
| 1 2 2 1 | 3 3 2 5 | 161 95 | 60253 | -0.010753 |
| 4 2 3 1 | 1 1 2 4 | 213 70 | 69926 | 0.014720 |
| 4 2 3 1 | 1 1 2 5 | 213 93 | 69949 | -0.018144 |
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | 0.016710 |
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.015905 |
| 1 1 2 2 | 6 1 2 2 | 164 159 | 60803 | -0.010711 |
| 1 1 2 2 | 4 2 2 2 | 162 160 | 60479 | 0.013544 |
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012869 |
| 1 1 2 2 | 4 3 2 2 | 162 161 | 60480 | 0.008790 |
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.020748 |
| 1 1 2 2 | 6 3 2 2 | 164 161 | 60805 | -0.009007 |
| 1 1 2 2 | 10 5 2 2 | 168 163 | 61469 | 0.009855 |
| 4 1 3 2 | 1 1 2 2 | 213 159 | 70015 | -0.015905 |
| 4 1 3 2 | 1 2 2 2 | 213 160 | 70016 | -0.012869 |
| 4 1 3 2 | 1 3 2 2 | 213 161 | 70017 | -0.020748 |
| 4 4 3 3 | 2 1 2 2 | 214 213 | 70282 | 0.009855 |
| 3 3 1 1 | 2 1 5 4 | 94 70 | 76695 | 0.014299 |
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.008767 |
| 3 3 1 1 | 2 1 5 5 | 94 93 | 76718 | -0.018638 |
| 4 3 2 1 | 1 1 2 4 | 127 70 | 80325 | 0.014720 |
| 4 3 2 1 | 1 1 2 5 | 127 93 | 80348 | -0.018144 |
| 1 3 3 1 | 2 1 2 4 | 182 70 | 88795 | -0.009008 |
| 1 3 3 1 | 5 1 2 4 | 185 70 | 89344 | 0.014720 |
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013035 |
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009578 |
| 1 3 3 1 | 1 1 2 5 | 181 93 | 88637 | 0.012256 |
| 1 3 3 1 | 2 1 2 5 | 182 93 | 88818 | 0.012907 |
| 1 3 3 1 | 3 1 2 5 | 183 93 | 89000 | 0.010110 |
| 1 3 3 1 | 4 1 2 5 | 184 93 | 89183 | 0.009986 |
| 1 3 3 1 | 5 1 2 5 | 185 93 | 89367 | -0.018144 |
| 1 3 3 1 | 6 1 2 5 | 186 93 | 89552 | -0.009024 |
| 1 3 3 1 | 1 2 2 5 | 181 94 | 88638 | -0.015837 |
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.008731 |
| 1 3 3 1 | 2 3 2 5 | 182 95 | 88820 | -0.011721 |
| 1 3 3 1 | 3 3 2 5 | 183 95 | 89002 | -0.010753 |
| 4 4 2 2 | 2 1 2 2 | 128 127 | 80509 | 0.009855 |
| 1 4 3 2 | 1 1 2 2 | 181 127 | 88671 | -0.015905 |
| 1 4 3 2 | 2 1 2 2 | 182 127 | 88852 | -0.012869 |
| 1 4 3 2 | 3 1 2 2 | 183 127 | 89034 | -0.020748 |
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.016710 |
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015905 |
| 1 1 3 3 | 6 1 2 2 | 186 181 | 89640 | -0.010711 |
| 1 1 3 3 | 4 2 2 2 | 184 182 | 89272 | 0.013544 |
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.012869 |
| 1 1 3 3 | 4 3 2 2 | 184 183 | 89273 | 0.008790 |
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.020748 |
| 1 1 3 3 | 6 3 2 2 | 186 183 | 89642 | -0.009007 |
| 1 1 3 3 | 10 5 2 2 | 190 185 | 90394 | 0.009855 |
| 2 3 3 2 | 1 1 2 2 | 125 79 | 105059 | 0.009457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195188
Printed all double excitations greater than 0.008721
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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 0.3031145816 8.2481673383
2 0.4710756558 12.8186206614
3 0.4906290236 13.3506948661
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.167343111533341
@@ 1 2 -459.999382037307271
@@ 1 3 -459.979828669472568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2008 %
Double Excitation Contribution (+/-): 0.1697 % / 0.6295 %
||T1||/||T2|| : 11.1411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.878789 |
| 1 1 | 2 5 | 174 | | -0.360416 |
| 1 1 | 4 5 | 176 | | 0.263045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0772 %
Double Excitation Contribution (+/-): 0.3040 % / 0.6188 %
||T1||/||T2|| : 10.3618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.651155 |
| 2 2 | 2 2 | 240 | | -0.229505 |
| 3 3 | 1 2 | 285 | | 0.651155 |
| 3 3 | 2 2 | 286 | | -0.229505 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199075
Printed all double excitations greater than 0.019212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9050 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8761 %
||T1||/||T2|| : 9.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.666622 |
| 2 2 | 2 2 | 240 | | 0.207661 |
| 3 3 | 1 2 | 285 | | 0.666622 |
| 3 3 | 2 2 | 286 | | -0.207661 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.020928
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.2488414715 6.7713208893
2 0.4254300978 11.5765418461
3 0.4704311041 12.8010815169
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.221616221553347
@@ 2 2 -460.045027595272074
@@ 2 3 -460.000026589025310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1697 %
Double Excitation Contribution : 5.8303 %
||T1||/||T2|| : 4.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.911554 |
| 1 2 | 2 2 | 160 | | -0.252325 |
| 1 2 | 4 2 | 162 | | 0.200825 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.051025 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.103032 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.051845 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.053859 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.050422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2721 %
Double Excitation Contribution : 4.7279 %
||T1||/||T2|| : 4.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.246231 |
| 1 2 | 2 2 | 160 | | 0.834460 |
| 1 2 | 3 2 | 161 | | 0.414779 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.061826 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.066370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7841 %
Double Excitation Contribution : 4.2159 %
||T1||/||T2|| : 4.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.402584 |
| 1 2 | 3 2 | 161 | | 0.879600 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072613 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195739
Printed all double excitations greater than 0.041065
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.2288151879 6.2263779906
2 0.4067072691 11.0670677600
3 0.4619008805 12.5689623271
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.241642505200389
@@ 2 2 -460.063750424002592
@@ 2 3 -460.008556812552854
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6200 %
Double Excitation Contribution (+/-): 0.1871 % / 1.1929 %
||T1||/||T2|| : 8.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.914542 |
| 1 2 | 2 2 | 160 | | -0.297775 |
| 1 2 | 4 2 | 162 | | 0.226445 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043453 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.024324 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.025241 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7774 %
Double Excitation Contribution (+/-): 0.2601 % / 0.9625 %
||T1||/||T2|| : 8.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.268156 |
| 1 2 | 2 2 | 160 | | 0.812184 |
| 1 2 | 3 2 | 161 | | 0.467370 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7524 %
Double Excitation Contribution (+/-): 0.2656 % / 0.9820 %
||T1||/||T2|| : 8.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.444390 |
| 1 2 | 3 2 | 161 | | 0.868156 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.023595 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029709 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022339
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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 0.2488414715 6.7713208893
2 0.4254300978 11.5765418461
3 0.4704311041 12.8010815169
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.221616221553063
@@ 3 2 -460.045027595271961
@@ 3 3 -460.000026589025197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1697 %
Double Excitation Contribution : 5.8303 %
||T1||/||T2|| : 4.0189
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.911554 |
| 1 3 | 2 2 | 182 | | -0.252325 |
| 1 3 | 4 2 | 184 | | 0.200825 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.051025 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.050422 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.103032 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.051845 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.053859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2721 %
Double Excitation Contribution : 4.7279 %
||T1||/||T2|| : 4.4890
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.246231 |
| 1 3 | 2 2 | 182 | | 0.834460 |
| 1 3 | 3 2 | 183 | | 0.414779 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.066370 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.061826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.195215
Printed all double excitations greater than 0.043487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7841 %
Double Excitation Contribution : 4.2159 %
||T1||/||T2|| : 4.7665
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.402584 |
| 1 3 | 3 2 | 183 | | 0.879600 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050280 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072613 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.195739
Printed all double excitations greater than 0.041065
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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 0.2288151879 6.2263779907
2 0.4067072691 11.0670677600
3 0.4619008805 12.5689623271
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.241642505200218
@@ 3 2 -460.063750424002421
@@ 3 3 -460.008556812552683
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6200 %
Double Excitation Contribution (+/-): 0.1871 % / 1.1929 %
||T1||/||T2|| : 8.4537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.914542 |
| 1 3 | 2 2 | 182 | | -0.297775 |
| 1 3 | 4 2 | 184 | | 0.226445 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026695 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043453 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.024324 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.025241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198615
Printed all double excitations greater than 0.023495
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7774 %
Double Excitation Contribution (+/-): 0.2601 % / 0.9625 %
||T1||/||T2|| : 8.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.268156 |
| 1 3 | 2 2 | 182 | | 0.812184 |
| 1 3 | 3 2 | 183 | | 0.467370 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7524 %
Double Excitation Contribution (+/-): 0.2656 % / 0.9820 %
||T1||/||T2|| : 8.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.444390 |
| 1 3 | 3 2 | 183 | | 0.868156 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.023595 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025410 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198748
Printed all double excitations greater than 0.022339
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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 0.5037795631 13.7085392479
2 0.5062377527 13.7754299892
3 0.5451324836 14.8338094566
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.966678130013577
@@ 4 2 -459.964219940427483
@@ 4 3 -459.925325209484413
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7140 %
Double Excitation Contribution : 4.2860 %
||T1||/||T2|| : 4.7257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.674860 |
| 3 2 | 1 2 | 79 | | 0.674860 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056469 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046194 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.046194 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.195667
Printed all double excitations greater than 0.041405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8912 %
Double Excitation Contribution : 4.1088 %
||T1||/||T2|| : 4.8309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.667302 |
| 3 2 | 1 2 | 79 | | 0.667302 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.043146 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043146 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043146 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.043146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.195848
Printed all double excitations greater than 0.040540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8257 %
Double Excitation Contribution : 4.1743 %
||T1||/||T2|| : 4.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.661283 |
| 3 2 | 2 2 | 80 | | -0.661280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008307 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008307 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009893 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.008176 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010371 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009893 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.008176 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010371 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012929 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014115 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033023 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014256 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015860 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033023 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015860 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008507 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.017778 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.008507 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017778 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010601 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033023 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.008507 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015860 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017778 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012929 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010601 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014115 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033023 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008507 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014256 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015860 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.017778 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.022327 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010123 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011319 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011196 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.008403 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.022328 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.008403 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.022328 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.008403 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010123 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010123 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011319 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011319 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.022328 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010123 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011319 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011196 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011196 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011196 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.008403 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011269 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009273 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.023895 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011713 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012370 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017692 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008939 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011108 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011269 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.021475 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.013158 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011853 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011427 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008399 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009481 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016250 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010059 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021110 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011687 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.013491 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.035536 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008360 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017107 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016250 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010297 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.008342 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009043 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021110 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011687 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011269 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.013491 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009428 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016766 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010823 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.009971 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021110 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009068 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011687 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019954 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008360 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012350 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016250 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016250 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009274 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.013491 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009428 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.013491 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.023895 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011713 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012370 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017692 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008939 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011108 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011269 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017107 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016250 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010297 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.021475 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.013158 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011853 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016250 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016250 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010059 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019954 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008360 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.008342 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009043 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016766 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010823 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.009971 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021110 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009068 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011687 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012350 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016250 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.035536 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008360 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011427 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008399 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.008172
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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 0.4906291139 13.3506973235
2 0.5071487879 13.8002205197
3 0.5241706830 14.2634098480
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.979828579165030
@@ 4 2 -459.963308905166059
@@ 4 3 -459.946287010040010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9050 %
Double Excitation Contribution (+/-): 0.2189 % / 0.8762 %
||T1||/||T2|| : 9.5038
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.666621 |
| 2 3 | 2 2 | 126 | | -0.207662 |
| 3 2 | 1 2 | 79 | | 0.666621 |
| 3 2 | 2 2 | 80 | | -0.207662 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009393 |
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | -0.004705 |
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005757 |
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004731 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004658 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004731 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004658 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009393 |
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | 0.004705 |
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005757 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004986 |
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | 0.006936 |
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | 0.011139 |
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | -0.006110 |
| 1 2 3 1 | 31 1 1 4 | 168 70 | (-) 15555 | -0.006186 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | 0.006838 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.014205 |
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | 0.008382 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.005323 |
| 1 2 3 1 | 33 1 2 5 | 213 93 | (-) 20729 | 0.004281 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004982 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.006306 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | 0.006838 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.014205 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.005323 |
| 3 1 1 2 | 1 12 5 1 | 93 127 | (-) 28191 | -0.004281 |
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | -0.008382 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004986 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004982 |
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | -0.006936 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.006306 |
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | 0.011139 |
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | 0.006110 |
| 3 1 1 2 | 1 32 4 2 | 70 190 | (-) 42217 | -0.006186 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | -0.005071 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006125 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004978 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.010760 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | 0.005071 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005595 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006166 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006125 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005689 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004978 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.009652 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.010760 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.005291 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005595 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.011234 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.016094 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009381 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.010733 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.007706 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.011370 |
| 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | 0.004741 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | -0.004531 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.005425 |
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004640 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010201 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007475 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004545 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005140 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005613 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004262 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.005987 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004555 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020346 |
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010475 |
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005638 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004251 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | 0.004363 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | -0.010310 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005460 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005441 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.006919 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | 0.004839 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | 0.009628 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.004967 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004443 |
| 2 1 3 1 | 23 35 1 4 | 124 164 | (-) 73814 | -0.005276 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016220 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009183 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008829 |
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006549 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004189 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | 0.011234 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | -0.016094 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009381 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.010733 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.007706 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.011370 |
| 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | 0.004741 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | -0.004531 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.005425 |
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004640 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016220 |
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008829 |
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006549 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | 0.004363 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | -0.010310 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005460 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005441 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.006919 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | -0.004839 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | -0.009628 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.004967 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004443 |
| 2 2 3 2 | 10 22 2 2 | 134 260 | (-) 87936 | 0.005276 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020346 |
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010475 |
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005638 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010201 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007475 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004545 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005140 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005613 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004262 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.005987 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004555 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004189 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004251 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198902
Printed all double excitations greater than 0.004186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7175 %
Double Excitation Contribution (+/-): 0.2287 % / 1.0538 %
||T1||/||T2|| : 8.7732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.680673 |
| 3 2 | 1 2 | 79 | | -0.680673 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027141 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.1778 % / 0.8520 %
||T1||/||T2|| : 9.8034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.202183 |
| 2 3 | 2 2 | 126 | | 0.658116 |
| 3 2 | 1 2 | 79 | | 0.202183 |
| 3 2 | 2 2 | 80 | | 0.658116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004179 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005296 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005177 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004179 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005296 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005177 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004255 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004601 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005030 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009042 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006243 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005446 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016439 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007996 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004242 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007765 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005479 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008406 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.006790 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004255 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005446 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016439 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004242 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007996 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008406 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004601 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007765 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.006790 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005030 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009042 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005479 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006243 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005163 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004553 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.012540 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004530 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005287 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006390 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004652 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.012540 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005287 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005249 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006390 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005687 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004553 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005288 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005687 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004530 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004603 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005163 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005260 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.011244 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011356 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006356 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005605 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006128 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006827 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008598 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004520 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005491 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005576 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004487 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010203 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006255 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005586 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004061 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004136 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007166 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016658 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007518 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005629 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004321 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004571 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006231 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005654 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008397 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005416 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.004882 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006223 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010847 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004522 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005773 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010153 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006241 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008227 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005260 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006231 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007166 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.011244 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011356 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006356 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005605 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006128 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006827 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008598 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004520 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005491 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005576 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007518 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005629 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004487 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010203 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006255 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005586 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005654 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010153 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004321 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004571 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008397 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005416 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.004882 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006223 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010847 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004522 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005773 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006241 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008227 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016658 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004061 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.004059
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4704576930865869
Iter. 1: Coupled cluster CC3 energy : -460.4817901996012779
Iter. 2: Coupled cluster CC3 energy : -460.4821601746576221
Iter. 3: Coupled cluster CC3 energy : -460.4823800934840392
Iter. 4: Coupled cluster CC3 energy : -460.4823944806356053
Iter. 5: Coupled cluster CC3 energy : -460.4823885461539703
Iter. 6: Coupled cluster CC3 energy : -460.4823888903974876
Iter. 7: Coupled cluster CC3 energy : -460.4823892242416150
Iter. 8: Coupled cluster CC3 energy : -460.4823891228335810
Iter. 9: Coupled cluster CC3 energy : -460.4823891254923751
CC3 energy converged to within 0.10D-07 is -460.482389125492
Final 2-norm of the CC vector function: 5.88122869D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.4704576931
Total CC3 energy: -460.4823891255
+--------------------------------------------+
! 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: 108415
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= 0.545972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4120760933 11.2131608995
2 0.5015135485 13.6468778538
3 0.5429370936 14.7740698552
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.070313032156207
@@ 1 2 -459.980875577026040
@@ 1 3 -459.939452031915835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4913 %
Double Excitation Contribution : 5.5087 %
||T1||/||T2|| : 4.1416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.909616 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074651 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058041 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4234 %
Double Excitation Contribution : 4.5766 %
||T1||/||T2|| : 4.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.674161 |
| 3 3 | 1 2 | 285 | | -0.674161 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058433 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8225 %
Double Excitation Contribution : 6.1775 %
||T1||/||T2|| : 3.8971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.235138 |
| 1 1 | 2 5 | 174 | | 0.478714 |
| 1 1 | 3 5 | 175 | | 0.441540 |
| 2 2 | 1 2 | 239 | | 0.430808 |
| 3 3 | 1 2 | 285 | | 0.430808 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.052844 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.052844 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.193724
Printed all double excitations greater than 0.049709
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= 0.542937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412080 11.213268
2 0.501514 13.646893
3 0.542941 14.774189
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.939447655970923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4914 %
Double Excitation Contribution : 5.5086 %
||T1||/||T2|| : 4.1417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.909614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074650 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058040 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9161
Printed all single excitations greater than 0.194413
Printed all double excitations greater than 0.046941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4234 %
Double Excitation Contribution : 4.5766 %
||T1||/||T2|| : 4.5662
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.674161 |
| 3 3 | 1 2 | 285 | | -0.674161 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058433 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042786
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8242 %
Double Excitation Contribution : 6.1758 %
||T1||/||T2|| : 3.8977
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.235131 |
| 1 1 | 2 5 | 174 | | 0.478724 |
| 1 1 | 3 5 | 175 | | 0.441541 |
| 2 2 | 1 2 | 239 | | 0.430817 |
| 3 3 | 1 2 | 285 | | 0.430817 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.052826 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.052826 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.193726
Printed all double excitations greater than 0.049702
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= 0.501514
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412162 11.215500
2 0.501567 13.648342
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.980821777926451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5100 %
Double Excitation Contribution : 5.4900 %
||T1||/||T2|| : 4.1491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.909688 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074444 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.057930 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9162
Printed all single excitations greater than 0.194432
Printed all double excitations greater than 0.046862
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4403 %
Double Excitation Contribution : 4.5597 %
||T1||/||T2|| : 4.5751
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.674223 |
| 3 3 | 1 2 | 285 | | -0.674223 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058278 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.195387
Printed all double excitations greater than 0.042707
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412330 11.220080
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412330 11.220074
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 -460.070058963441681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5463 %
Double Excitation Contribution : 5.4537 %
||T1||/||T2|| : 4.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.909827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074022 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.057709 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9163
Printed all single excitations greater than 0.194470
Printed all double excitations greater than 0.046706
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
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= 0.490629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3033714468 8.2551569973
2 0.4700940174 12.7919089235
3 0.4890116564 13.3066840646
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.179017678690514
@@ 1 2 -460.012295108047169
@@ 1 3 -459.993377469122095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0467 %
Double Excitation Contribution (+/-): 0.2052 % / 0.7481 %
||T1||/||T2|| : 10.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.879017 |
| 1 1 | 2 5 | 174 | | -0.359102 |
| 1 1 | 4 5 | 176 | | 0.261949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8592 %
Double Excitation Contribution (+/-): 0.3926 % / 0.7482 %
||T1||/||T2|| : 9.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.651580 |
| 2 2 | 2 2 | 240 | | -0.226439 |
| 3 3 | 1 2 | 285 | | 0.651580 |
| 3 3 | 2 2 | 286 | | -0.226439 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021653 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021653 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6295 %
Double Excitation Contribution (+/-): 0.2777 % / 1.0928 %
||T1||/||T2|| : 8.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.667910 |
| 2 2 | 2 2 | 240 | | 0.200391 |
| 3 3 | 1 2 | 285 | | 0.667910 |
| 3 3 | 2 2 | 286 | | -0.200391 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.043432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023414
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= 0.489012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303371 8.255148
2 0.470093 12.791879
3 0.489010 13.306649
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 -459.993378745058919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0467 %
Double Excitation Contribution (+/-): 0.2052 % / 0.7481 %
||T1||/||T2|| : 10.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.879017 |
| 1 1 | 2 5 | 174 | | -0.359102 |
| 1 1 | 4 5 | 176 | | 0.261949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8592 %
Double Excitation Contribution (+/-): 0.3926 % / 0.7482 %
||T1||/||T2|| : 9.3090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.651580 |
| 2 2 | 2 2 | 240 | | -0.226439 |
| 3 3 | 1 2 | 285 | | 0.651580 |
| 3 3 | 2 2 | 286 | | -0.226439 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021653 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021653 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6295 %
Double Excitation Contribution (+/-): 0.2777 % / 1.0928 %
||T1||/||T2|| : 8.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.667910 |
| 2 2 | 2 2 | 240 | | 0.200391 |
| 3 3 | 1 2 | 285 | | 0.667910 |
| 3 3 | 2 2 | 286 | | -0.200391 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.043432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023414
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= 0.470093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303367 8.255048
2 0.470106 12.792234
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.012283178656446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0467 %
Double Excitation Contribution (+/-): 0.2052 % / 0.7481 %
||T1||/||T2|| : 10.1933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.879016 |
| 1 1 | 2 5 | 174 | | -0.359102 |
| 1 1 | 4 5 | 176 | | 0.261949 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199044
Printed all double excitations greater than 0.019527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8608 %
Double Excitation Contribution (+/-): 0.3919 % / 0.7473 %
||T1||/||T2|| : 9.3157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.651589 |
| 2 2 | 2 2 | 240 | | -0.226443 |
| 3 3 | 1 2 | 285 | | 0.651589 |
| 3 3 | 2 2 | 286 | | -0.226443 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021624 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021624 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021347
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303367
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303517 8.259113
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303517
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303517 8.259113
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 -460.178872283859960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0568 %
Double Excitation Contribution (+/-): 0.2027 % / 0.7405 %
||T1||/||T2|| : 10.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.879051 |
| 1 1 | 2 5 | 174 | | -0.359117 |
| 1 1 | 4 5 | 176 | | 0.261967 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199055
Printed all double excitations greater than 0.019424
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.470431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2442843139 6.6473143222
2 0.4225197686 11.4973477604
3 0.4676880911 12.7264403381
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.238104811585799
@@ 2 2 -460.059869356864056
@@ 2 3 -460.014701034363327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6172 %
Double Excitation Contribution : 7.3828 %
||T1||/||T2|| : 3.5419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.902625 |
| 1 2 | 2 2 | 160 | | -0.254231 |
| 1 2 | 4 2 | 162 | | 0.200725 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055922 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125855 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061550 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062620 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192476
Printed all double excitations greater than 0.054343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0273 %
Double Excitation Contribution : 5.9727 %
||T1||/||T2|| : 3.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.247892 |
| 1 2 | 2 2 | 160 | | 0.829249 |
| 1 2 | 3 2 | 161 | | 0.410383 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077793 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6859 %
Double Excitation Contribution : 5.3141 %
||T1||/||T2|| : 4.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.401002 |
| 1 2 | 3 2 | 161 | | 0.874694 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.052066 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.082951 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.060317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046104
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= 0.467688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244289 6.647439
2 0.422520 11.497363
3 0.467689 12.726457
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.014700413083403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6172 %
Double Excitation Contribution : 7.3828 %
||T1||/||T2|| : 3.5419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.902628 |
| 1 2 | 2 2 | 160 | | -0.254219 |
| 1 2 | 4 2 | 162 | | 0.200725 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055922 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125855 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061550 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062621 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192476
Printed all double excitations greater than 0.054343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0273 %
Double Excitation Contribution : 5.9727 %
||T1||/||T2|| : 3.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.247878 |
| 1 2 | 2 2 | 160 | | 0.829259 |
| 1 2 | 3 2 | 161 | | 0.410371 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077794 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6860 %
Double Excitation Contribution : 5.3140 %
||T1||/||T2|| : 4.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.400980 |
| 1 2 | 3 2 | 161 | | 0.874705 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.052065 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.082952 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.060318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046104
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= 0.422520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244392 6.650240
2 0.422575 11.498854
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.059814005154692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6489 %
Double Excitation Contribution : 7.3511 %
||T1||/||T2|| : 3.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.902838 |
| 1 2 | 2 2 | 160 | | -0.254116 |
| 1 2 | 4 2 | 162 | | 0.200701 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055848 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125377 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061377 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062475 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0551 %
Double Excitation Contribution : 5.9449 %
||T1||/||T2|| : 3.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.247805 |
| 1 2 | 2 2 | 160 | | 0.829437 |
| 1 2 | 3 2 | 161 | | 0.410388 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077439 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048764
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244775 6.660656
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244774 6.660640
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 -460.237615090223073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7555 %
Double Excitation Contribution : 7.2445 %
||T1||/||T2|| : 3.5782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.903537 |
| 1 2 | 2 2 | 160 | | -0.253784 |
| 1 2 | 4 2 | 162 | | 0.200632 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055589 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.123745 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.060779 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.061963 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.057407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192619
Printed all double excitations greater than 0.053831
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.461901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258288179 6.1451147284
2 0.4048051392 11.0153081742
3 0.4595595253 12.5052508095
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.256560307636562
@@ 2 2 -460.077583986245315
@@ 2 3 -460.022829600220916
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2533 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
||T1||/||T2|| : 7.5002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.912306 |
| 1 2 | 2 2 | 160 | | -0.298546 |
| 1 2 | 4 2 | 162 | | 0.227076 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053452 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028753 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029333 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
||T1||/||T2|| : 7.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.269691 |
| 1 2 | 2 2 | 160 | | 0.812529 |
| 1 2 | 3 2 | 161 | | 0.463630 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027390 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.038116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3623 %
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
||T1||/||T2|| : 7.7500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.443507 |
| 1 2 | 3 2 | 161 | | 0.867017 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.033772 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.034443 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.030427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
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= 0.459560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225828 6.145089
2 0.404802 11.015214
3 0.459556 12.505163
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 -460.022832829372817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2533 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
||T1||/||T2|| : 7.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.912310 |
| 1 2 | 2 2 | 160 | | -0.298535 |
| 1 2 | 4 2 | 162 | | 0.227077 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053452 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028753 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029333 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
||T1||/||T2|| : 7.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.269678 |
| 1 2 | 2 2 | 160 | | 0.812544 |
| 1 2 | 3 2 | 161 | | 0.463610 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027391 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.038116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3623 %
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
||T1||/||T2|| : 7.7500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | -0.443482 |
| 1 2 | 3 2 | 161 | | 0.867032 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.033772 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.034443 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.030427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
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= 0.404802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225925 6.147719
2 0.404848 11.016476
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.077541076987757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2623 %
Double Excitation Contribution (+/-): 0.2340 % / 1.5036 %
||T1||/||T2|| : 7.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.912408 |
| 1 2 | 2 2 | 160 | | -0.298421 |
| 1 2 | 4 2 | 162 | | 0.227030 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053212 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028669 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029256 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4312 %
Double Excitation Contribution (+/-): 0.3517 % / 1.2171 %
||T1||/||T2|| : 7.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.269594 |
| 1 2 | 2 2 | 160 | | 0.812654 |
| 1 2 | 3 2 | 161 | | 0.463575 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027215 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.037932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025051
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226221 6.155796
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226221 6.155797
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 -460.256167740128774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2886 %
Double Excitation Contribution (+/-): 0.2305 % / 1.4809 %
||T1||/||T2|| : 7.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.912665 |
| 1 2 | 2 2 | 160 | | -0.298149 |
| 1 2 | 4 2 | 162 | | 0.226924 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.052457 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028387 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029012 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026164
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
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= 0.470431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2442843139 6.6473143222
2 0.4225197686 11.4973477604
3 0.4676880911 12.7264403381
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.238104811585799
@@ 3 2 -460.059869356864056
@@ 3 3 -460.014701034363327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6172 %
Double Excitation Contribution : 7.3828 %
||T1||/||T2|| : 3.5419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.902625 |
| 1 3 | 2 2 | 182 | | -0.254231 |
| 1 3 | 4 2 | 184 | | 0.200725 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055922 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058334 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125855 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061550 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192476
Printed all double excitations greater than 0.054343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0273 %
Double Excitation Contribution : 5.9727 %
||T1||/||T2|| : 3.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.247892 |
| 1 3 | 2 2 | 182 | | 0.829249 |
| 1 3 | 3 2 | 183 | | 0.410383 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077893 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6859 %
Double Excitation Contribution : 5.3141 %
||T1||/||T2|| : 4.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.401002 |
| 1 3 | 3 2 | 183 | | 0.874694 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.052066 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.060317 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.082951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046104
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= 0.467688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244289 6.647439
2 0.422520 11.497363
3 0.467689 12.726457
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.014700413083460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6172 %
Double Excitation Contribution : 7.3828 %
||T1||/||T2|| : 3.5419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.902628 |
| 1 3 | 2 2 | 182 | | -0.254219 |
| 1 3 | 4 2 | 184 | | 0.200725 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055922 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058335 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125855 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061550 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192476
Printed all double excitations greater than 0.054343
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0273 %
Double Excitation Contribution : 5.9727 %
||T1||/||T2|| : 3.9677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.247878 |
| 1 3 | 2 2 | 182 | | 0.829259 |
| 1 3 | 3 2 | 183 | | 0.410371 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077893 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193935
Printed all double excitations greater than 0.048878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6860 %
Double Excitation Contribution : 5.3140 %
||T1||/||T2|| : 4.2211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.400980 |
| 1 3 | 3 2 | 183 | | 0.874705 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.052065 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.060318 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.082952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.194613
Printed all double excitations greater than 0.046104
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= 0.422520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244392 6.650240
2 0.422575 11.498854
Converged root to diff. -0.000055 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.059814005154806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6489 %
Double Excitation Contribution : 7.3511 %
||T1||/||T2|| : 3.5501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.902838 |
| 1 3 | 2 2 | 182 | | -0.254116 |
| 1 3 | 4 2 | 184 | | 0.200701 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055848 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058112 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125377 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061377 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.192509
Printed all double excitations greater than 0.054226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0551 %
Double Excitation Contribution : 5.9449 %
||T1||/||T2|| : 3.9776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.247805 |
| 1 3 | 2 2 | 182 | | 0.829437 |
| 1 3 | 3 2 | 183 | | 0.410388 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077608 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048764
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244775 6.660656
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244774 6.660640
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 -460.237615090223130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7555 %
Double Excitation Contribution : 7.2445 %
||T1||/||T2|| : 3.5782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.903537 |
| 1 3 | 2 2 | 182 | | -0.253784 |
| 1 3 | 4 2 | 184 | | 0.200632 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055589 |
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.057407 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.123745 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.060779 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.061963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.192619
Printed all double excitations greater than 0.053831
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
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= 0.461901
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2258288179 6.1451147284
2 0.4048051392 11.0153081742
3 0.4595595253 12.5052508095
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.256560307636619
@@ 3 2 -460.077583986245315
@@ 3 3 -460.022829600220632
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2533 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
||T1||/||T2|| : 7.5002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.912306 |
| 1 3 | 2 2 | 182 | | -0.298546 |
| 1 3 | 4 2 | 184 | | 0.227076 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031426 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053452 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028753 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
||T1||/||T2|| : 7.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.269691 |
| 1 3 | 2 2 | 182 | | 0.812529 |
| 1 3 | 3 2 | 183 | | 0.463630 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027390 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.038116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3623 %
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
||T1||/||T2|| : 7.7500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.443507 |
| 1 3 | 3 2 | 183 | | 0.867017 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.033772 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.030427 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.034443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
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= 0.459560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225828 6.145089
2 0.404802 11.015214
3 0.459556 12.505163
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 -460.022832829372817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2533 %
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
||T1||/||T2|| : 7.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.912310 |
| 1 3 | 2 2 | 182 | | -0.298535 |
| 1 3 | 4 2 | 184 | | 0.227077 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031426 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053452 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028753 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198246
Printed all double excitations greater than 0.026432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4217 %
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
||T1||/||T2|| : 7.8967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.269678 |
| 1 3 | 2 2 | 182 | | 0.812544 |
| 1 3 | 3 2 | 183 | | 0.463610 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027391 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.038116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3623 %
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
||T1||/||T2|| : 7.7500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | -0.443482 |
| 1 3 | 3 2 | 183 | | 0.867032 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.033772 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.030427 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.034443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
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= 0.404802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225925 6.147719
2 0.404848 11.016476
Converged root to diff. -0.000046 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.077541076987529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2623 %
Double Excitation Contribution (+/-): 0.2340 % / 1.5036 %
||T1||/||T2|| : 7.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.912408 |
| 1 3 | 2 2 | 182 | | -0.298421 |
| 1 3 | 4 2 | 184 | | 0.227030 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031276 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053212 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028669 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.198255
Printed all double excitations greater than 0.026364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0165 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4312 %
Double Excitation Contribution (+/-): 0.3517 % / 1.2171 %
||T1||/||T2|| : 7.9210
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.269594 |
| 1 3 | 2 2 | 182 | | 0.812654 |
| 1 3 | 3 2 | 183 | | 0.463575 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027215 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.037932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025051
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225925
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226221 6.155796
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226221
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226221 6.155797
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 -460.256167740128660
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2886 %
Double Excitation Contribution (+/-): 0.2305 % / 1.4809 %
||T1||/||T2|| : 7.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.912665 |
| 1 3 | 2 2 | 182 | | -0.298149 |
| 1 3 | 4 2 | 184 | | 0.226924 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030863 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.052457 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028387 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026164
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
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= 0.545132
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5015144080 13.6469012429
2 0.5040087618 13.7147760625
3 0.5435591520 14.7909969263
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.980874717491588
@@ 4 2 -459.978380363694043
@@ 4 3 -459.938829973479585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6940 %
Double Excitation Contribution : 5.3060 %
||T1||/||T2|| : 4.2245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671580 |
| 3 2 | 1 2 | 79 | | 0.671580 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062450 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053964 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053964 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194622
Printed all double excitations greater than 0.046069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8804 %
Double Excitation Contribution : 5.1196 %
||T1||/||T2|| : 4.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.664263 |
| 3 2 | 1 2 | 79 | | 0.664263 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050868 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050868 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050868 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9462 %
Double Excitation Contribution : 5.0538 %
||T1||/||T2|| : 4.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.658431 |
| 3 2 | 2 2 | 80 | | -0.658431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010324 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010589 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010589 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014449 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015787 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035526 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015011 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016380 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035526 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016380 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009481 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.018508 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009481 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018508 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010674 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035526 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009481 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016380 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018508 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014449 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010674 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015787 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035526 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009481 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015011 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016380 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.018508 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028510 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.012849 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013685 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012144 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009090 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028510 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.009090 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028510 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009090 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.012849 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.012849 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013685 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013685 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028510 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.012849 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013685 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012144 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012144 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012144 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.009090 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011584 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010796 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.030713 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014871 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014637 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.020842 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009740 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012058 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011584 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024196 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014675 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013029 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013086 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010219 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016810 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010593 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022800 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012196 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.015850 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040926 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010718 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.009460 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018092 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016810 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010809 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009510 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022800 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012196 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011584 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.015850 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.011194 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018367 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011908 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.010734 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022800 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009683 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012196 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.024286 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010718 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013367 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016810 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016810 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010796 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.015850 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.011194 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.015850 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.030713 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014871 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014637 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020842 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009740 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012058 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011584 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.009460 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018092 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016810 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010809 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024196 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014675 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013029 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016810 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016810 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010593 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.024286 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010718 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009510 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018367 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011908 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.010734 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022800 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009683 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012196 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013367 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016810 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040926 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010718 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013086 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.008992
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= 0.543559
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501515 13.646925
2 0.504009 13.714792
3 0.543560 14.791019
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 -459.938829145567752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6940 %
Double Excitation Contribution : 5.3060 %
||T1||/||T2|| : 4.2245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671580 |
| 3 2 | 1 2 | 79 | | 0.671580 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062450 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053964 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053964 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.194622
Printed all double excitations greater than 0.046069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8804 %
Double Excitation Contribution : 5.1196 %
||T1||/||T2|| : 4.3050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.664263 |
| 3 2 | 1 2 | 79 | | 0.664263 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050868 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050868 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050868 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9462 %
Double Excitation Contribution : 5.0538 %
||T1||/||T2|| : 4.3344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.658432 |
| 3 2 | 2 2 | 80 | | -0.658431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010324 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010589 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010589 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014449 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015787 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035526 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015011 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016380 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035526 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016380 |
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009481 |
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.018508 |
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009481 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018508 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010674 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035526 |
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009481 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016380 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018508 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014449 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010674 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015787 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035526 |
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009481 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015011 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016380 |
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.018508 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028510 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.012849 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013685 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012144 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009090 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028510 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.009090 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028510 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009090 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.012849 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.012849 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013685 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013685 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028510 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.012849 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013685 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012144 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012144 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012144 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.009090 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011584 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010796 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.030714 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014871 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014637 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.020842 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009740 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012058 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011584 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024196 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014675 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013029 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013086 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010219 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016810 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010593 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022800 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012196 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.015850 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040926 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010718 |
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.009460 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018092 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016810 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010809 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009510 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022800 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012196 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011584 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.015850 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.011194 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018367 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011908 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.010734 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022800 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009683 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012196 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.024286 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010718 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013367 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016810 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016810 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010796 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.015850 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.011194 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.015850 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.030714 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014871 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014637 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020842 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009740 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012058 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011584 |
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.009460 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018092 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016810 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010809 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024196 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014675 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013029 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016810 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016810 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010593 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.024286 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010718 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009510 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018367 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011908 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.010734 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022800 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009683 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012196 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013367 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016810 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040926 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010718 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013086 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194881
Printed all double excitations greater than 0.008992
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= 0.504009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501564 13.648237
2 0.504050 13.715895
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.978339250781232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7130 %
Double Excitation Contribution : 5.2870 %
||T1||/||T2|| : 4.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671649 |
| 3 2 | 1 2 | 79 | | 0.671649 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062319 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053812 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053812 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8979 %
Double Excitation Contribution : 5.1021 %
||T1||/||T2|| : 4.3128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.664327 |
| 3 2 | 1 2 | 79 | | 0.664327 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050720 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050720 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050720 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045176
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.501564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.501565 13.648275
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.980824230170697
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7130 %
Double Excitation Contribution : 5.2870 %
||T1||/||T2|| : 4.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671649 |
| 3 2 | 1 2 | 79 | | 0.671649 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062319 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053812 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053812 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.194641
Printed all double excitations greater than 0.045987
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
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= 0.524171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4889824843 13.3058902534
2 0.5052430469 13.7483626690
3 0.5232620154 14.2386837426
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.993406641150955
@@ 4 2 -459.977146078578812
@@ 4 3 -459.959127110126360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6254 %
Double Excitation Contribution (+/-): 0.2786 % / 1.0960 %
||T1||/||T2|| : 8.4706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667903 |
| 2 3 | 2 2 | 126 | | -0.200360 |
| 3 2 | 1 2 | 79 | | 0.667903 |
| 3 2 | 2 2 | 80 | | -0.200360 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024323 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3795 %
Double Excitation Contribution (+/-): 0.2982 % / 1.3223 %
||T1||/||T2|| : 7.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679803 |
| 3 2 | 1 2 | 79 | | -0.679803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030414 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7300 %
Double Excitation Contribution (+/-): 0.2248 % / 1.0453 %
||T1||/||T2|| : 8.8169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.200213 |
| 2 3 | 2 2 | 126 | | 0.658127 |
| 3 2 | 1 2 | 79 | | 0.200213 |
| 3 2 | 2 2 | 80 | | 0.658127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004545 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005481 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005301 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004545 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005481 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005301 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004520 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004921 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005522 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009801 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006463 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005845 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017747 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008295 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.009523 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004675 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005842 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008747 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007556 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004520 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005845 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017747 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008295 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008747 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004921 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.009523 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007556 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005522 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004675 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009801 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005842 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006463 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005415 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004811 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.016470 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.005014 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006896 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007842 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005143 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.016470 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006896 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006287 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007842 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006216 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004811 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006216 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.005014 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004955 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005415 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006065 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.013928 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.014486 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007693 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007058 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007206 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007898 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010086 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004903 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005956 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005760 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005667 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011487 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006979 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006143 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008404 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019276 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008012 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005884 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004557 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004795 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007328 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006917 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009256 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005987 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005282 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006699 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011818 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004848 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006063 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012279 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004726 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006732 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008549 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006065 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007328 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008404 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.013928 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.014486 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007693 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007058 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007206 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007898 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010086 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004903 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005956 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005760 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008012 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005884 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005667 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011487 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006979 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006143 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006917 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012279 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004726 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004557 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004795 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009256 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005987 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005282 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006699 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011818 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004848 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006063 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006732 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008549 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.004508
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= 0.523262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488982 13.305870
2 0.505242 13.748340
3 0.523262 14.238671
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 -459.959127567450707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6254 %
Double Excitation Contribution (+/-): 0.2786 % / 1.0960 %
||T1||/||T2|| : 8.4706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667902 |
| 2 3 | 2 2 | 126 | | -0.200361 |
| 3 2 | 1 2 | 79 | | 0.667902 |
| 3 2 | 2 2 | 80 | | -0.200361 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024323 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023448
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3795 %
Double Excitation Contribution (+/-): 0.2982 % / 1.3223 %
||T1||/||T2|| : 7.7917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679803 |
| 3 2 | 1 2 | 79 | | -0.679803 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030414 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7300 %
Double Excitation Contribution (+/-): 0.2248 % / 1.0453 %
||T1||/||T2|| : 8.8169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.200212 |
| 2 3 | 2 2 | 126 | | 0.658127 |
| 3 2 | 1 2 | 79 | | 0.200212 |
| 3 2 | 2 2 | 80 | | 0.658127 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004544 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005481 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005301 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004544 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005481 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005301 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004520 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004921 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005522 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009801 |
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006463 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005845 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017747 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008295 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.009523 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004675 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005842 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008747 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007556 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004520 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005845 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017747 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008295 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008747 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004921 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.009523 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007556 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005522 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004675 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009801 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005842 |
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006463 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005415 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004811 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.016470 |
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.005014 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006896 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007842 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005143 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.016470 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006896 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006287 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007842 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006216 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004811 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006216 |
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.005014 |
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004955 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005415 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006065 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.013928 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.014486 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007693 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007058 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007206 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007898 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010086 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004903 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005956 |
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005760 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005667 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011487 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006979 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006143 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008404 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019276 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008012 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005884 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004557 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004795 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007328 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006917 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009256 |
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005987 |
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005282 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006699 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011818 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004848 |
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006063 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012279 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004726 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006732 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008549 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006065 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007328 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008404 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.013928 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.014486 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007693 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007058 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007206 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007898 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010086 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004903 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005956 |
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005760 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008012 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005884 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005667 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011487 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006979 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006143 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006917 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012279 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004726 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004557 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004795 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009256 |
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005987 |
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005282 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006699 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011818 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004848 |
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006063 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006732 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008549 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9770
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.004508
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= 0.505242
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.488999 13.306330
2 0.505263 13.748903
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.977126213242116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6275 %
Double Excitation Contribution (+/-): 0.2781 % / 1.0944 %
||T1||/||T2|| : 8.4770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667910 |
| 2 3 | 2 2 | 126 | | -0.200367 |
| 3 2 | 1 2 | 79 | | 0.667910 |
| 3 2 | 2 2 | 80 | | -0.200367 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024296 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023431
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3821 %
Double Excitation Contribution (+/-): 0.2976 % / 1.3203 %
||T1||/||T2|| : 7.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679812 |
| 3 2 | 1 2 | 79 | | -0.679812 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030381 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025439
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.488999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489015 13.306764
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.993374535119074
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6296 %
Double Excitation Contribution (+/-): 0.2776 % / 1.0928 %
||T1||/||T2|| : 8.4836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667917 |
| 2 3 | 2 2 | 126 | | -0.200370 |
| 3 2 | 1 2 | 79 | | 0.667917 |
| 3 2 | 2 2 | 80 | | -0.200370 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024265 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023413
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0982592738
Total MP2 energy: -460.4548534486
Total CC2 energy: -460.4562658604
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4176535 | 11.36493 | 91664.347 | 96.90 |
| ^1A1 | 2 | 0.5068724 | 13.79270 | 111245.624 | 97.23 |
| ^1A1 | 3 | 0.5476093 | 14.90121 | 120186.357 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3055851 | 8.31539 | 67068.171 | 99.40 |
| ^3A1 | 2 | 0.4731208 | 12.87427 | 103838.021 | 99.25 |
| ^3A1 | 3 | 0.4931095 | 13.41819 | 108225.019 | 99.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2530935 | 6.88702 | 55547.605 | 96.21 |
| ^1B1 | 2 | 0.4272882 | 11.62710 | 93778.910 | 96.25 |
| ^1B1 | 3 | 0.4716167 | 12.83334 | 103507.894 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2316076 | 6.30236 | 50831.986 | 99.00 |
| ^3B1 | 2 | 0.4082970 | 11.11033 | 89610.836 | 98.94 |
| ^3B1 | 3 | 0.4627500 | 12.59207 | 101561.885 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2530935 | 6.88702 | 55547.605 | 96.21 |
| ^1B2 | 2 | 0.4272882 | 11.62710 | 93778.910 | 96.25 |
| ^1B2 | 3 | 0.4716167 | 12.83334 | 103507.894 | 96.54 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2316076 | 6.30236 | 50831.986 | 99.00 |
| ^3B2 | 2 | 0.4082970 | 11.11033 | 89610.836 | 98.94 |
| ^3B2 | 3 | 0.4627500 | 12.59207 | 101561.885 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5068723 | 13.79270 | 111245.611 | 96.73 |
| ^1A2 | 2 | 0.5095402 | 13.86530 | 111831.156 | 96.88 |
| ^1A2 | 3 | 0.5503576 | 14.97599 | 120789.529 | 97.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4931087 | 13.41817 | 108224.853 | 99.10 |
| ^3A2 | 2 | 0.5108637 | 13.90131 | 112121.629 | 98.96 |
| ^3A2 | 3 | 0.5279311 | 14.36574 | 115867.482 | 99.21 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0386123617
2 ^1A1 -459.9493934963
3 ^1A1 -459.9086565208
1 ^3A1 -460.1506807869
2 ^3A1 -459.9831450192
3 ^3A1 -459.9631563884
1 ^1B1 -460.2031723476
2 ^1B1 -460.0289777045
3 ^1B1 -459.9846491919
1 ^3B1 -460.2246582888
2 ^3B1 -460.0479688450
3 ^3B1 -459.9935158585
1 ^1B2 -460.2031723476
2 ^1B2 -460.0289777045
3 ^1B2 -459.9846491919
1 ^3B2 -460.2246582888
2 ^3B2 -460.0479688450
3 ^3B2 -459.9935158585
1 ^1A2 -459.9493935563
2 ^1A2 -459.9467256186
3 ^1A2 -459.9059082665
1 ^3A2 -459.9631571447
2 ^3A2 -459.9454021232
3 ^3A2 -459.9283347607
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.4562658604
Total CCSD energy: -460.4704576931
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4151826 | 11.29769 | 91122.047 | 95.51 |
| ^1A1 | 2 | 0.5037798 | 13.70854 | 110566.874 | 96.29 |
| ^1A1 | 3 | 0.5459721 | 14.85666 | 119827.018 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3031146 | 8.24817 | 66525.960 | 99.20 |
| ^3A1 | 2 | 0.4710757 | 12.81862 | 103389.155 | 99.08 |
| ^3A1 | 3 | 0.4906290 | 13.35069 | 107680.623 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2488415 | 6.77132 | 54614.390 | 94.17 |
| ^1B1 | 2 | 0.4254301 | 11.57654 | 93371.113 | 95.27 |
| ^1B1 | 3 | 0.4704311 | 12.80108 | 103247.692 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2288152 | 6.22638 | 50219.129 | 98.62 |
| ^3B1 | 2 | 0.4067073 | 11.06707 | 89261.927 | 98.78 |
| ^3B1 | 3 | 0.4619009 | 12.56896 | 101375.525 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2488415 | 6.77132 | 54614.390 | 94.17 |
| ^1B2 | 2 | 0.4254301 | 11.57654 | 93371.113 | 95.27 |
| ^1B2 | 3 | 0.4704311 | 12.80108 | 103247.692 | 95.78 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2288152 | 6.22638 | 50219.129 | 98.62 |
| ^3B2 | 2 | 0.4067073 | 11.06707 | 89261.927 | 98.78 |
| ^3B2 | 3 | 0.4619009 | 12.56896 | 101375.525 | 98.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5037796 | 13.70854 | 110566.833 | 95.71 |
| ^1A2 | 2 | 0.5062378 | 13.77543 | 111106.343 | 95.89 |
| ^1A2 | 3 | 0.5451325 | 14.83381 | 119642.750 | 95.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4906291 | 13.35070 | 107680.643 | 98.90 |
| ^3A2 | 2 | 0.5071488 | 13.80022 | 111306.292 | 98.72 |
| ^3A2 | 3 | 0.5241707 | 14.26341 | 115042.166 | 98.97 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0552750927
2 ^1A1 -459.9666779428
3 ^1A1 -459.9244856202
1 ^3A1 -460.1673431115
2 ^3A1 -459.9993820373
3 ^3A1 -459.9798286695
1 ^1B1 -460.2216162216
2 ^1B1 -460.0450275953
3 ^1B1 -460.0000265890
1 ^3B1 -460.2416425052
2 ^3B1 -460.0637504240
3 ^3B1 -460.0085568126
1 ^1B2 -460.2216162216
2 ^1B2 -460.0450275953
3 ^1B2 -460.0000265890
1 ^3B2 -460.2416425052
2 ^3B2 -460.0637504240
3 ^3B2 -460.0085568126
1 ^1A2 -459.9666781300
2 ^1A2 -459.9642199404
3 ^1A2 -459.9253252095
1 ^3A2 -459.9798285792
2 ^3A2 -459.9633089052
3 ^3A2 -459.9462870100
Total SCF energy: -460.0982592738
Total RSTAR energy: -460.4704576931
Total CC3 energy: -460.4823891255
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4123302 | 11.22007 | 90496.009 | 94.55 |
| ^1A1 | 2 | 0.5015673 | 13.64834 | 110081.308 | 95.44 |
| ^1A1 | 3 | 0.5429415 | 14.77419 | 119161.878 | 93.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3035168 | 8.25911 | 66614.246 | 99.06 |
| ^3A1 | 2 | 0.4701059 | 12.79223 | 103176.328 | 98.86 |
| ^3A1 | 3 | 0.4890104 | 13.30665 | 107325.372 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2447740 | 6.66064 | 53721.691 | 92.76 |
| ^1B1 | 2 | 0.4225751 | 11.49885 | 92744.518 | 94.06 |
| ^1B1 | 3 | 0.4676887 | 12.72646 | 102645.807 | 94.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2262214 | 6.15580 | 49649.855 | 98.29 |
| ^3B1 | 2 | 0.4048480 | 11.01648 | 88853.875 | 98.43 |
| ^3B1 | 3 | 0.4595563 | 12.50516 | 100860.948 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2447740 | 6.66064 | 53721.691 | 92.76 |
| ^1B2 | 2 | 0.4225751 | 11.49885 | 92744.518 | 94.06 |
| ^1B2 | 3 | 0.4676887 | 12.72646 | 102645.807 | 94.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2262214 | 6.15580 | 49649.855 | 98.29 |
| ^3B2 | 2 | 0.4048480 | 11.01648 | 88853.875 | 98.43 |
| ^3B2 | 3 | 0.4595563 | 12.50516 | 100860.948 | 98.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5015649 | 13.64828 | 110080.769 | 94.71 |
| ^1A2 | 2 | 0.5040499 | 13.71589 | 110626.159 | 94.90 |
| ^1A2 | 3 | 0.5435600 | 14.79102 | 119297.625 | 94.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4890146 | 13.30676 | 107326.296 | 98.63 |
| ^3A2 | 2 | 0.5052629 | 13.74890 | 110892.390 | 98.38 |
| ^3A2 | 3 | 0.5232616 | 14.23867 | 114842.636 | 98.73 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0700589634
2 ^1A1 -459.9808217779
3 ^1A1 -459.9394476560
1 ^3A1 -460.1788722839
2 ^3A1 -460.0122831787
3 ^3A1 -459.9933787451
1 ^1B1 -460.2376150902
2 ^1B1 -460.0598140052
3 ^1B1 -460.0147004131
1 ^3B1 -460.2561677401
2 ^3B1 -460.0775410770
3 ^3B1 -460.0228328294
1 ^1B2 -460.2376150902
2 ^1B2 -460.0598140052
3 ^1B2 -460.0147004131
1 ^3B2 -460.2561677401
2 ^3B2 -460.0775410770
3 ^3B2 -460.0228328294
1 ^1A2 -459.9808242302
2 ^1A2 -459.9783392508
3 ^1A2 -459.9388291456
1 ^3A2 -459.9933745351
2 ^3A2 -459.9771262132
3 ^3A2 -459.9591275675
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 51865.874 24512.091
Date and time (Linux) : Thu Jan 23 02:08:21 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 24 minutes 30 seconds
Total wall time used in DALTON: 6 hours 48 minutes 33 seconds
Date and time (Linux) : Thu Jan 23 02:08:21 2020
Host name : nazare086.cluster
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