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BSE-PES/Data/diatomics/HCl/QZ-FC/hcl_hcl-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:03:25 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.100
*******************************************************************
*********** 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 0.03081462 Isotope 1
1 : 0.00000000 0.00000000 -1.06918538 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 -1.0691853845
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0308146155
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.331920 0.000000 1.000000 0.000000
IC 0.331920 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1522593.97 MHz ( 50.788268 cm-1)
@ Nuclear repulsion energy : 15.454545454545 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 -0.54533692 -1.38610810 -4.62355896
Time used in DERHAM is 0.20 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 2.86 seconds
Total CPU time used in HERMIT: 3.39 seconds
Total wall time used in HERMIT: 0.87 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
-104.885852 -10.739235 -8.078860 -2.668779 -0.611929
-0.237299 -0.222224 -0.025673 -0.006296
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:03:26 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.88 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -458.186780312 3.29D+00 -4.58D+02 5 2 2 0
Virial theorem: -V/T = 1.996256
@ MULPOP H 1.22; Cl -1.22;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -458.608152692 8.61D-01 -4.21D-01 5 2 2 0
Virial theorem: -V/T = 1.986451
@ MULPOP H 0.31; Cl -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -458.633151260 1.79D-01 -2.50D-02 5 2 2 0
Virial theorem: -V/T = 1.989360
@ MULPOP H 0.15; Cl -0.15;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -458.635948296 4.60D-02 -2.80D-03 5 2 2 0
Virial theorem: -V/T = 1.989013
@ MULPOP H 0.15; Cl -0.15;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -458.636197821 9.04D-03 -2.50D-04 5 2 2 0
Virial theorem: -V/T = 1.989036
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 6 -458.636210848 2.29D-03 -1.30D-05 5 2 2 0
Virial theorem: -V/T = 1.989031
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 7 -458.636211695 3.90D-04 -8.46D-07 5 2 2 0
Virial theorem: -V/T = 1.989034
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 8 -458.636211713 9.22D-05 -1.76D-08 5 2 2 0
Virial theorem: -V/T = 1.989032
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 9 -458.636211713 7.10D-06 -7.72D-10 5 2 2 0
Virial theorem: -V/T = 1.989032
@ MULPOP H 0.15; Cl -0.15;
-----------------------------------------------------------------------------
@ 10 -458.636211713 7.16D-07 -5.46D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -458.636211713348 7.16D-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 -104.81623903 -10.62411811 -8.12305806 -1.32636084 -0.71680272
0.11402800 0.21957688 0.33680380 0.50676733 0.53222460
0.72148353 0.90993765 0.96590762 1.30110721 1.44817835
1.49006992 1.68179092 1.83229766 2.21975728 2.24803201
2.68286451 2.68780653 3.04978752 3.92450931 3.97920258
2 B1 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194
1.07039071 1.32484804 1.54622258 1.88325537 2.28917858
2.50885311 3.52012170 3.87851735 4.09784859 4.27284675
4.60168122 5.29579679 5.99833155 7.06049880 7.79262127
8.30913318 9.45425285
3 B2 -8.06016190 -0.50057155 0.28464737 0.47370615 0.91156194
1.07039071 1.32484804 1.54622258 1.88325537 2.28917858
2.50885311 3.52012170 3.87851735 4.09784859 4.27284675
4.60168122 5.29579679 5.99833155 7.06049880 7.79262127
8.30913318 9.45425285
4 A2 0.50676733 1.44817835 1.49006992 2.68286451 3.92450931
3.97920258 4.14999636 4.83876082 7.52371633 8.69935802
10.00486878
E(LUMO) : 0.11402800 au (symmetry 1)
- E(HOMO) : -0.50057155 au (symmetry 2)
------------------------------------------
gap : 0.61459954 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.655 0.494
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -458.636211713348
@ Nuclear repulsion: 15.454545454545
@ Electronic energy: -474.090757167894
@ Final gradient norm: 0.000000716152
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.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 -0.0004 -0.1103 -0.2096 1.3385 0.9549 0.1756 0.4276
2 H :s 0.0032 0.0750 0.1020 -0.0707 0.1094 2.5971 6.8787
3 H :s 0.0014 0.1285 0.1877 -0.6362 -0.2761 5.3711 30.7077
4 H :s 0.0002 0.0336 0.0616 -0.4013 -0.3237 -6.0856 1.4107
5 H :pz -0.0004 -0.0180 -0.0299 0.0223 0.0043 -0.1587 -0.0247
6 H :pz 0.0021 0.0414 0.0476 0.1034 0.1584 1.4001 1.8719
7 H :pz 0.0002 0.0160 0.0177 0.0068 0.0126 0.6510 5.7433
8 H :dxx -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094
9 H :dyy -0.0000 0.0008 0.0018 -0.0040 -0.0045 -0.0139 -0.0094
10 H :dzz 0.0000 -0.0041 -0.0083 0.0121 0.0090 0.0200 -0.0027
11 H :dxx 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924
12 H :dyy 0.0002 0.0042 0.0062 -0.0078 -0.0059 0.0511 0.2924
13 H :dzz 0.0002 0.0056 0.0061 0.0138 0.0164 0.1027 0.5212
14 H :fxxz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058
15 H :fyyz -0.0001 -0.0022 -0.0024 -0.0047 -0.0079 -0.0835 -0.0058
16 H :fzzz -0.0001 -0.0038 -0.0055 0.0003 -0.0037 -0.0758 -0.0207
17 Cl :s 1.0000 -0.0004 0.0001 -0.0006 -0.0004 0.0027 -0.0025
18 Cl :s 0.0005 -1.0125 0.0282 -0.0242 -0.0107 0.0551 -0.0537
19 Cl :s 0.0008 -0.0464 -0.0176 0.8985 -0.3944 0.3775 -0.2599
20 Cl :s -0.0011 -0.0102 -0.0097 -0.1782 -0.2720 -2.8272 0.7916
21 Cl :s -0.0030 -0.0768 -0.0593 -0.0862 -0.1056 -7.1515 -32.0111
22 Cl :s -0.0002 0.0084 0.0087 -0.1031 -0.0554 14.2845 -0.9387
23 Cl :pz -0.0046 -0.0044 0.9529 0.0125 0.0226 0.1347 0.0147
24 Cl :pz -0.0152 -0.1033 -0.1378 -0.5249 -0.9375 0.4113 -0.2266
25 Cl :pz 0.0103 0.0619 0.0622 0.1489 0.1160 -0.0068 3.3839
26 Cl :pz 0.0091 0.0904 0.1024 0.3304 0.3942 5.7440 9.7280
27 Cl :pz 0.0034 0.0247 0.0321 0.1048 0.1053 -1.7684 3.1017
28 Cl :dxx -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046
29 Cl :dyy -0.0002 0.0071 0.0035 -0.0190 -0.0273 -0.0229 0.0046
30 Cl :dzz -0.0002 0.0069 0.0074 0.0387 0.0480 -0.0807 0.1005
31 Cl :dxx 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644
32 Cl :dyy 0.0003 -0.0117 -0.0235 0.0452 0.0402 -0.1805 0.6644
33 Cl :dzz -0.0001 -0.0179 -0.0414 -0.0126 -0.0778 -0.6102 -1.0101
34 Cl :dxx -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626
35 Cl :dyy -0.0000 -0.0007 -0.0035 -0.0036 -0.0317 -1.7224 -1.2626
36 Cl :dzz -0.0001 -0.0055 -0.0090 0.0134 -0.0019 -2.0139 -3.2050
37 Cl :fxxz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119
38 Cl :fyyz -0.0004 0.0005 0.0033 -0.0085 -0.0062 -0.0591 -0.0119
39 Cl :fzzz -0.0003 0.0008 0.0038 -0.0171 -0.0117 -0.0093 0.0644
40 Cl :fxxz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954
41 Cl :fyyz -0.0001 -0.0006 0.0012 -0.0207 -0.0271 -0.4471 0.0954
42 Cl :fzzz -0.0001 -0.0001 0.0016 -0.0251 -0.0301 -0.3680 0.3341
43 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045
44 Cl :g500 -0.0001 0.0031 0.0036 -0.0098 -0.0125 -0.0214 0.0091
45 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738
46 Cl :g500 -0.0000 0.0016 0.0018 -0.0049 -0.0062 -0.0107 0.0045
47 Cl :g500 -0.0000 0.0029 0.0043 -0.0019 0.0008 -0.0200 0.0738
48 Cl :g500 -0.0000 0.0015 0.0026 0.0048 0.0082 -0.0190 0.0594
Orbital 8 9 10 11 12 13 14
1 H :s -0.2776 -0.0000 -0.0101 0.8992 -0.7531 -0.9756 0.8836
2 H :s 4.8433 -0.0000 -3.4863 -16.1626 1.5100 -16.0864 -1.0639
3 H :s 14.9107 -0.0000 6.5049 -90.8328 -13.1169 -56.9359 44.1198
4 H :s -5.9273 0.0000 7.7679 -0.6800 1.6136 4.4831 6.5399
5 H :pz -0.1605 0.0000 0.4155 0.4362 0.3916 0.3997 0.4514
6 H :pz 1.9900 -0.0000 -2.9940 -3.9322 1.0572 -6.2065 -2.9827
7 H :pz 3.3055 -0.0000 2.1248 -12.6392 3.8311 -12.2668 11.0131
8 H :dxx -0.0015 -0.0002 0.0289 0.0394 0.0164 0.0152 0.0408
9 H :dyy -0.0015 0.0002 0.0289 0.0394 0.0164 0.0152 0.0408
10 H :dzz 0.0330 -0.0000 -0.0456 -0.0182 -0.1299 -0.1144 0.0022
11 H :dxx 0.3162 0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533
12 H :dyy 0.3162 -0.0425 0.1017 -0.9840 -0.7490 -1.0352 0.7533
13 H :dzz 0.5678 -0.0000 0.0126 -0.7653 0.1154 -1.8797 0.9636
14 H :fxxz -0.0641 0.0065 0.2056 0.2040 0.2332 0.1733 0.2369
15 H :fyyz -0.0641 -0.0065 0.2056 0.2040 0.2332 0.1733 0.2369
16 H :fzzz -0.0608 0.0000 0.1860 0.2085 0.1487 0.1552 0.2418
17 Cl :s 0.0108 0.0000 -0.0081 0.0102 -0.0052 -0.0166 -0.0230
18 Cl :s 0.1796 0.0000 -0.1343 0.1865 -0.0943 -0.2972 -0.4754
19 Cl :s 0.2830 0.0000 -0.0464 0.5451 -0.2671 -1.2575 -1.7795
20 Cl :s -5.3994 -0.0000 9.8100 -9.6090 -5.2299 10.7391 23.7689
21 Cl :s -19.1761 0.0000 -6.3867 94.1633 13.1493 59.3046 -62.2251
22 Cl :s 25.5231 0.0000 -28.3005 1.9419 -5.8950 -28.8870 -32.6998
23 Cl :pz -0.0589 -0.0000 -0.2956 -0.4874 -0.1716 0.1223 -0.4371
24 Cl :pz -0.3518 -0.0000 -1.2168 -2.1022 -0.3334 0.1161 -1.3193
25 Cl :pz 1.9486 0.0000 0.4527 0.2884 11.0831 -6.9866 1.4260
26 Cl :pz 7.1684 -0.0000 -5.1243 -50.9937 -36.2610 -25.1137 8.2457
27 Cl :pz -1.5366 0.0000 3.8930 -2.4213 1.3227 0.3423 4.2495
28 Cl :dxx -0.0360 -0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485
29 Cl :dyy -0.0360 0.0744 0.1268 -0.2392 -0.0337 0.1623 0.1485
30 Cl :dzz -0.2602 -0.0000 0.1247 0.2536 0.4945 0.1792 0.5654
31 Cl :dxx -0.4347 -0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467
32 Cl :dyy -0.4347 0.0693 0.9481 -1.9172 0.0758 0.1644 3.1467
33 Cl :dzz -0.8910 0.0000 1.7477 0.1144 -3.2232 2.5253 4.1511
34 Cl :dxx -3.6797 -0.4884 3.4116 2.7574 0.7807 6.8920 4.0200
35 Cl :dyy -3.6797 0.4884 3.4116 2.7574 0.7807 6.8920 4.0200
36 Cl :dzz -4.9012 0.0000 2.4066 10.1309 5.0157 10.6800 0.6409
37 Cl :fxxz -0.0401 0.0102 0.1301 0.1699 0.1634 0.1100 0.1769
38 Cl :fyyz -0.0401 -0.0102 0.1301 0.1699 0.1634 0.1100 0.1769
39 Cl :fzzz -0.0074 -0.0000 0.0296 -0.0601 0.2776 0.0273 -0.0378
40 Cl :fxxz -0.1573 0.0272 0.8852 2.1493 3.2223 0.3033 1.1391
41 Cl :fyyz -0.1573 -0.0272 0.8852 2.1493 3.2223 0.3033 1.1391
42 Cl :fzzz -0.0312 0.0000 0.8452 1.1970 2.7002 -0.1198 1.1568
43 Cl :g500 -0.0171 0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731
44 Cl :g500 -0.0342 -0.0000 0.0893 -0.1416 -0.0272 0.0987 0.1461
45 Cl :g500 -0.0648 -0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226
46 Cl :g500 -0.0171 -0.0080 0.0446 -0.0708 -0.0136 0.0493 0.0731
47 Cl :g500 -0.0648 0.0010 0.0585 -0.0599 0.2757 0.0720 0.1226
48 Cl :g500 -0.0485 0.0000 0.0299 0.0827 0.3255 0.0179 0.0919
Orbital 15
11 H :dxx 0.2239
12 H :dyy -0.2239
14 H :fxxz 0.0281
15 H :fyyz -0.0281
28 Cl :dxx 0.4360
29 Cl :dyy -0.4360
31 Cl :dxx -0.8902
32 Cl :dyy 0.8902
34 Cl :dxx -0.5205
35 Cl :dyy 0.5205
37 Cl :fxxz 0.0287
38 Cl :fyyz -0.0287
40 Cl :fxxz 0.2092
41 Cl :fyyz -0.2092
43 Cl :g500 0.1470
45 Cl :g500 0.1108
46 Cl :g500 -0.1470
47 Cl :g500 -0.1108
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300
2 H :px 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040
3 H :px -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335
4 H :dxz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005
5 H :dxz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359
6 H :fxxx -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
7 H :fxyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
8 H :fxzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257
9 Cl :px -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920
10 Cl :px 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698
11 Cl :px -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631
12 Cl :px -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689
13 Cl :px -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612
14 Cl :dxz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888
15 Cl :dxz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325
16 Cl :dxz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394
17 Cl :fxxx 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
18 Cl :fxyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
19 Cl :fxzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912
20 Cl :fxxx 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
21 Cl :fxyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
22 Cl :fxzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831
23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920
Orbital 8 9 10 11 12
1 H :px 0.0000 -0.9277 0.0975 0.7857 0.6419
2 H :px -0.0000 7.5637 -0.0566 0.0666 5.1218
3 H :px -0.0000 9.3650 0.0604 4.0988 4.3427
4 H :dxz -0.0000 0.1270 0.0510 0.1715 0.3075
5 H :dxz -0.0000 1.4474 0.2044 3.5819 1.8850
6 H :fxxx 0.0020 -0.3202 0.0171 0.2413 0.2393
7 H :fxyy -0.0060 -0.3202 0.0171 0.2413 0.2393
8 H :fxzz 0.0000 -0.3253 0.0579 0.5233 0.2620
9 Cl :px -0.0000 0.6500 0.9094 -0.5558 0.8360
10 Cl :px -0.0000 2.2182 4.3307 -1.9561 2.7174
11 Cl :px 0.0000 -3.2473 -11.5447 -1.2426 -6.3906
12 Cl :px 0.0000 -11.9795 30.7246 -9.3275 -4.6942
13 Cl :px -0.0000 -0.7241 -2.6635 0.5914 -0.8033
14 Cl :dxz -0.0000 0.0066 0.0575 -0.4422 -0.2986
15 Cl :dxz -0.0000 3.5088 0.1147 4.5007 4.9619
16 Cl :dxz -0.0000 4.2242 -0.0591 0.8159 0.9989
17 Cl :fxxx 0.0206 0.0682 -0.1656 0.1559 0.0750
18 Cl :fxyy -0.0619 0.0682 -0.1656 0.1559 0.0750
19 Cl :fxzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797
20 Cl :fxxx -0.2167 0.7475 -4.1730 0.9101 0.1987
21 Cl :fxyy 0.6502 0.7475 -4.1730 0.9101 0.1987
22 Cl :fxzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247
23 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680
24 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680
25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py -0.0040 -0.0253 -0.3865 -0.2184 0.2569 -1.1508 -0.4300
2 H :py 0.0016 0.0218 1.9455 0.1241 -3.7223 6.3955 -0.2040
3 H :py -0.0013 -0.0192 0.2659 -0.7869 -9.9825 2.8329 -1.6335
4 H :dyz -0.0023 -0.0046 0.0101 -0.0319 -0.1193 0.0571 -0.1005
5 H :dyz -0.0011 -0.0000 0.2820 -0.2922 -1.5840 1.0556 -1.0359
6 H :fxxy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
7 H :fyyy -0.0004 -0.0040 -0.1389 -0.0749 0.1094 -0.4268 -0.1624
8 H :fyzz -0.0011 -0.0046 -0.1352 -0.0873 0.0206 -0.4070 -0.2257
9 Cl :py -0.9683 0.0055 -0.8502 0.1643 0.1403 -2.1645 0.3920
10 Cl :py 0.1058 -0.9853 -3.3953 0.6163 0.6188 -6.7261 1.2698
11 Cl :py -0.0547 -0.0049 4.0654 -0.3135 1.5805 11.3000 -0.7631
12 Cl :py -0.0615 0.0255 -9.3653 1.9615 9.9237 -29.1460 6.1689
13 Cl :py -0.0232 -0.0002 3.0048 -0.2772 0.2910 3.8367 -0.5612
14 Cl :dyz 0.0105 0.0240 0.0580 0.1987 -0.1045 0.0248 -0.7888
15 Cl :dyz -0.0372 -0.0411 0.3714 -0.6843 -2.5467 1.7524 -0.6325
16 Cl :dyz 0.0005 0.0106 0.1403 0.7191 -4.3688 1.3585 0.6394
17 Cl :fxxy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
18 Cl :fyyy 0.0023 -0.0001 0.0350 -0.0181 -0.0552 0.1147 -0.0756
19 Cl :fyzz 0.0028 -0.0007 -0.0293 0.0628 0.1949 -0.1006 0.1912
20 Cl :fxxy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
21 Cl :fyyy 0.0014 -0.0008 1.1471 -0.1979 -0.4045 3.4890 -0.7012
22 Cl :fyzz 0.0013 -0.0054 1.0192 -0.1650 0.4397 2.9223 -0.5831
23 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
24 Cl :g500 0.0037 0.0058 0.0082 0.0394 0.0894 -0.0319 -0.1442
25 Cl :g500 0.0036 0.0053 0.0284 0.0241 -0.0034 0.0484 -0.1920
Orbital 8 9 10 11 12
1 H :py 0.0000 -0.9277 0.0975 0.7857 0.6419
2 H :py -0.0000 7.5637 -0.0566 0.0666 5.1218
3 H :py 0.0000 9.3650 0.0604 4.0988 4.3427
4 H :dyz -0.0000 0.1270 0.0510 0.1715 0.3075
5 H :dyz -0.0000 1.4474 0.2044 3.5819 1.8850
6 H :fxxy -0.0060 -0.3202 0.0171 0.2413 0.2393
7 H :fyyy 0.0020 -0.3202 0.0171 0.2413 0.2393
8 H :fyzz 0.0000 -0.3253 0.0579 0.5233 0.2620
9 Cl :py -0.0000 0.6500 0.9094 -0.5558 0.8360
10 Cl :py -0.0000 2.2182 4.3307 -1.9561 2.7174
11 Cl :py 0.0000 -3.2473 -11.5447 -1.2426 -6.3906
12 Cl :py 0.0000 -11.9795 30.7246 -9.3275 -4.6942
13 Cl :py 0.0000 -0.7241 -2.6635 0.5914 -0.8033
14 Cl :dyz -0.0000 0.0066 0.0575 -0.4422 -0.2986
15 Cl :dyz 0.0000 3.5088 0.1147 4.5007 4.9619
16 Cl :dyz 0.0000 4.2242 -0.0591 0.8159 0.9989
17 Cl :fxxy -0.0619 0.0682 -0.1656 0.1559 0.0750
18 Cl :fyyy 0.0206 0.0682 -0.1656 0.1559 0.0750
19 Cl :fyzz -0.0000 -0.3311 -0.1918 -0.2574 -0.4797
20 Cl :fxxy 0.6502 0.7475 -4.1730 0.9101 0.1987
21 Cl :fyyy -0.2167 0.7475 -4.1730 0.9101 0.1987
22 Cl :fyzz -0.0000 -1.6118 -4.1235 1.3080 -1.1247
23 Cl :g500 -0.0074 -0.1196 -0.0000 -0.3113 -0.0680
24 Cl :g500 0.0025 -0.1196 -0.0000 -0.3113 -0.0680
25 Cl :g500 -0.0000 0.0956 -0.0035 -0.3230 0.1990
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0004 -0.0087 -0.0113 0.0390 0.0000 0.0369 -0.0799
2 H :dxy -0.0851 -0.4477 0.6451 3.6739 0.0000 0.2201 -0.6162
3 H :fxyz -0.0129 -0.0562 0.0417 0.4203 0.0000 0.0651 0.0172
4 Cl :dxy 0.1489 -0.8720 -0.2426 -0.3331 0.0000 -0.3767 0.0054
5 Cl :dxy 0.1385 1.7805 0.1582 -1.7086 -0.0000 -2.6476 -0.0317
6 Cl :dxy 0.9769 1.0411 0.1653 -0.3305 0.0000 -0.6161 -0.0028
7 Cl :fxyz -0.0204 -0.0575 -0.0024 0.5672 0.0000 0.1493 0.8922
8 Cl :fxyz -0.0544 -0.4183 1.3338 1.6069 0.0000 0.0446 -0.8471
9 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 -0.2887 0.4583 -0.0216
10 Cl :g500 -0.0161 -0.2941 -0.0705 -0.0094 0.2887 0.4583 -0.0216
11 Cl :g500 0.0020 -0.2217 -0.1820 -0.3913 0.0000 0.2416 0.5670
Orbital 8 9 10
1 H :dxy 0.2619 -0.3335 -0.0328
2 H :dxy 3.3610 2.6130 0.3597
3 H :fxyz 0.4692 1.7210 0.1341
4 Cl :dxy -0.0067 0.3002 -7.4791
5 Cl :dxy -1.8565 -5.2225 25.8861
6 Cl :dxy -0.1561 -0.1135 -0.3664
7 Cl :fxyz 1.5945 0.9552 0.1089
8 Cl :fxyz 1.0177 0.7329 0.1245
9 Cl :g500 0.1036 0.3934 -2.6587
10 Cl :g500 0.1036 0.3934 -2.6587
11 Cl :g500 -1.1455 0.1779 -2.7175
Total CPU time used in SIRIUS : 1.77 seconds
Total wall time used in SIRIUS : 0.52 seconds
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8162
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.6241
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.1231
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0602
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0602
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -458.8633159442999272
Iter. 1: Coupled cluster CC2 energy : -458.8632948671470899
Iter. 2: Coupled cluster CC2 energy : -458.8638059609240827
Iter. 3: Coupled cluster CC2 energy : -458.8638720428541546
Iter. 4: Coupled cluster CC2 energy : -458.8638665569529849
Iter. 5: Coupled cluster CC2 energy : -458.8638663303106568
Iter. 6: Coupled cluster CC2 energy : -458.8638665336940221
Iter. 7: Coupled cluster CC2 energy : -458.8638665215677293
Iter. 8: Coupled cluster CC2 energy : -458.8638665202574884
CC2 energy converged to within 0.10D-07 is -458.863866520257
Final 2-norm of the CC vector function: 4.51112870D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6362117133
Total MP2 energy: -458.8633159443
Total CC2 energy: -458.8638665203
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5277870691 14.3618167188
2 0.5657310104 15.3943238832
3 0.5723047857 15.5732054079
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.336079451138744
@@ 1 2 -458.298135509869780
@@ 1 3 -458.291561734591824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6873 %
Double Excitation Contribution : 2.3127 %
||T1||/||T2|| : 6.4992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.692993 |
| 3 3 | 1 1 | 110 | | 0.692993 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.047592 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030415
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5260 %
Double Excitation Contribution : 3.4740 %
||T1||/||T2|| : 5.2712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.756902 |
| 2 2 | 1 1 | 87 | | -0.391725 |
| 3 3 | 1 1 | 110 | | -0.391725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.037942 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.051320 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.051320 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.044101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.196495
Printed all double excitations greater than 0.037277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1179 %
Double Excitation Contribution : 3.8821 %
||T1||/||T2|| : 4.9758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.595741 |
| 1 1 | 2 2 | 45 | | -0.214649 |
| 2 2 | 1 1 | 87 | | 0.520257 |
| 3 3 | 1 1 | 110 | | 0.520257 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.059403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196079
Printed all double excitations greater than 0.039406
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4944744220 13.4553334800
2 0.5158179652 14.0361208344
3 0.5307462647 14.4423405280
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.369392098221056
@@ 1 2 -458.348048555021592
@@ 1 3 -458.333120255512085
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4276 %
Double Excitation Contribution (+/-): 0.2331 % / 0.3392 %
||T1||/||T2|| : 13.1801
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.664100 |
| 3 3 | 1 1 | 110 | | 0.664100 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.199427
Printed all double excitations greater than 0.015131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1835 % / 0.5637 %
||T1||/||T2|| : 11.5248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.690638 |
| 3 3 | 1 1 | 110 | | -0.690638 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.035931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017289
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4505 %
Double Excitation Contribution (+/-): 0.1556 % / 0.3939 %
||T1||/||T2|| : 13.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.265333 |
| 1 1 | 3 2 | 46 | | 0.219978 |
| 2 2 | 2 1 | 88 | | -0.636491 |
| 3 3 | 2 1 | 111 | | -0.636491 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | 0.003290 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004146 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.005343 |
| 1 1 1 1 | 6 1 2 2 | 49 44 | (-) 1220 | -0.003077 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.003877 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003650 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004441 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.004340 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005230 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003718 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003745 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004425 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.005259 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.005110 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.008467 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.003427 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.006333 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.003107 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005401 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | -0.003016 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.007611 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003282 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.003347 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003969 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003425 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.003631 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.003205 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | -0.003203 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.004171 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.003975 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.003259 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004703 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (+) 3878 | -0.002984 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.003441 |
| 2 1 2 1 | 5 7 1 2 | 91 50 | (+) 4145 | 0.003206 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004441 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.004340 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005230 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003718 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003745 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004425 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.005259 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.005110 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.008467 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.003427 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.006333 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.003107 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005401 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | -0.003016 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.007611 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003282 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.003347 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003969 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003425 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.003631 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.003205 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | -0.003203 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.004171 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.003975 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.003259 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004703 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (+) 6155 | -0.002984 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.003441 |
| 3 1 3 1 | 5 7 1 2 | 114 50 | (+) 6491 | 0.003206 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.009451 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | 0.003140 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.004763 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.006986 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.004308 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.006865 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004569 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.004308 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.006865 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006158 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003484 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003735 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004121 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006158 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003484 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003735 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003578 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004569 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003578 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004121 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.009451 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | 0.003140 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.004763 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | 0.003510 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003673 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004491 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.002972 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004693 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.009999 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.004559 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.006888 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003440 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.005128 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.005800 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003066 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004425 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.009999 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.004559 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.006888 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.005128 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.005800 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003341 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004022 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009099 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004022 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009099 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | 0.003341 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | 0.003510 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003673 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004491 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004425 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.009999 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.004559 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.006888 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.005128 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.005800 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.002972 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004693 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.009999 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.004559 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.006888 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003440 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.005128 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.005800 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003066 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | 0.003341 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.002965
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801396785 10.3441268440
2 0.4601650386 12.5217276649
3 0.5317658236 14.4700841349
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.483726841797250
@@ 2 2 -458.403701481672556
@@ 2 3 -458.332100696688599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0493 %
Double Excitation Contribution : 2.9507 %
||T1||/||T2|| : 5.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.959076 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077166 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.034994 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2663 %
Double Excitation Contribution : 2.7337 %
||T1||/||T2|| : 5.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.903770 |
| 1 2 | 3 1 | 49 | | -0.290979 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046954 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.049652 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.058386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3067 %
Double Excitation Contribution : 2.6933 %
||T1||/||T2|| : 6.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.352787 |
| 1 2 | 3 1 | 49 | | 0.857298 |
| 1 2 | 5 1 | 51 | | 0.242070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.047997 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.035146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032823
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3682898726 10.0216772234
2 0.4330675707 11.7843680554
3 0.5112265329 13.9111816042
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.495576647677922
@@ 2 2 -458.430798949551559
@@ 2 3 -458.352639987388216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.2260 % / 0.6075 %
||T1||/||T2|| : 10.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938711 |
| 1 2 | 3 1 | 49 | | -0.293040 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.028659 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020419 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2992 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5252 %
||T1||/||T2|| : 11.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.218338 |
| 1 2 | 2 1 | 48 | | 0.787009 |
| 1 2 | 3 1 | 49 | | -0.448871 |
| 1 2 | 5 1 | 51 | | -0.293377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.018789 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1943 %
Double Excitation Contribution (+/-): 0.2112 % / 0.5945 %
||T1||/||T2|| : 11.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.567106 |
| 1 2 | 3 1 | 49 | | 0.740236 |
| 1 2 | 5 1 | 51 | | 0.211141 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019798 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.022337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017952
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801396785 10.3441268440
2 0.4601650386 12.5217276649
3 0.5317658236 14.4700841349
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.483726841797193
@@ 3 2 -458.403701481673011
@@ 3 3 -458.332100696686609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0493 %
Double Excitation Contribution : 2.9507 %
||T1||/||T2|| : 5.7350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.959076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057281 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077166 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.034994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.197027
Printed all double excitations greater than 0.034355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2663 %
Double Excitation Contribution : 2.7337 %
||T1||/||T2|| : 5.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.903770 |
| 1 3 | 3 1 | 60 | | -0.290979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.049652 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046954 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.058386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.197247
Printed all double excitations greater than 0.033068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3067 %
Double Excitation Contribution : 2.6933 %
||T1||/||T2|| : 6.0107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.352787 |
| 1 3 | 3 1 | 60 | | 0.857298 |
| 1 3 | 5 1 | 62 | | 0.242070 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.035146 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.047997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.197288
Printed all double excitations greater than 0.032823
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3682898726 10.0216772234
2 0.4330675707 11.7843680554
3 0.5112265329 13.9111816042
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.495576647677979
@@ 3 2 -458.430798949550933
@@ 3 3 -458.352639987387818
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1666 %
Double Excitation Contribution (+/-): 0.2260 % / 0.6075 %
||T1||/||T2|| : 10.9080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938711 |
| 1 3 | 3 1 | 60 | | -0.293040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027301 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.028659 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2992 %
Double Excitation Contribution (+/-): 0.1756 % / 0.5252 %
||T1||/||T2|| : 11.9032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.218338 |
| 1 3 | 2 1 | 59 | | 0.787009 |
| 1 3 | 3 1 | 60 | | -0.448871 |
| 1 3 | 5 1 | 62 | | -0.293377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.018789 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199298
Printed all double excitations greater than 0.016743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1943 %
Double Excitation Contribution (+/-): 0.2112 % / 0.5945 %
||T1||/||T2|| : 11.0960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.567106 |
| 1 3 | 3 1 | 60 | | 0.740236 |
| 1 3 | 5 1 | 62 | | 0.211141 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019798 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.022337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.199193
Printed all double excitations greater than 0.017952
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5277871778 14.3618196758
2 0.5313036544 14.4575078721
3 0.5937628562 16.1571092094
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.336079342473681
@@ 4 2 -458.332562865855891
@@ 4 3 -458.270103664067676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1921 %
Double Excitation Contribution : 2.8079 %
||T1||/||T2|| : 5.8833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691234 |
| 3 2 | 1 1 | 23 | | 0.691235 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044715 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050224 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044715 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3321 %
Double Excitation Contribution : 2.6679 %
||T1||/||T2|| : 6.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689612 |
| 3 2 | 1 1 | 23 | | -0.689608 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.041993 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.041993 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.041993 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.041993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6877 %
Double Excitation Contribution : 2.3123 %
||T1||/||T2|| : 6.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.690498 |
| 3 2 | 2 1 | 24 | | 0.690506 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007268 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007268 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.009283 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.008740 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.009283 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.006570 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.008739 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.006570 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.008348 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.022703 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.011539 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.010284 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.008130 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.012229 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019415 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.008529 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.011457 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.012149 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.022703 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.010284 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019414 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.011457 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.012149 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.022702 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019415 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.010283 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.011457 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.012149 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.008129 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.008348 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.012228 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.022703 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019414 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.011539 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.008528 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.010283 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.011457 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.012149 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.007345 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008948 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.013026 |
| 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | 0.006611 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.007345 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008948 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | -0.006611 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.007345 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008949 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.013026 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.007539 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.013026 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | -0.006611 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.007539 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.007292 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.007292 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007539 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007539 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.007345 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008949 |
| 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | -0.006611 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.007292 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.013026 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.007292 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011716 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.006697 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.006637 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.010847 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007269 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012697 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009580 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.007284 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.008872 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.015729 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | 0.007854 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011496 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009469 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013045 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008023 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007016 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011718 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.006697 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011776 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.006632 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.006547 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011776 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.006558 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.009229 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.006632 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.006547 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013045 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007103 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011774 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.006632 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.006547 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.006637 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011717 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.009970 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006197 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.006697 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021235 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010274 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.012023 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013045 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010306 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.010029 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008343 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013045 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011567 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.009229 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.006632 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.006547 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011567 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.006636 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011717 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.009970 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006197 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.006697 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012698 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009580 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013045 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.015728 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011495 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009469 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013045 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007103 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.006636 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.010846 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011775 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.006557 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021236 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010273 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.012022 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013045 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007269 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.007284 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.008872 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010305 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | -0.007853 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.010029 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008343 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013045 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008023 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.006082
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5158182002 14.0361272294
2 0.5324972527 14.4899873334
3 0.5653762392 15.3846700686
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.348048320009866
@@ 4 2 -458.331369267580158
@@ 4 3 -458.298490281037118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2527 %
Double Excitation Contribution (+/-): 0.1835 % / 0.5637 %
||T1||/||T2|| : 11.5249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690637 |
| 3 2 | 1 1 | 23 | | 0.690636 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019327 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1398 %
Double Excitation Contribution (+/-): 0.1953 % / 0.6648 %
||T1||/||T2|| : 10.7358
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.696978 |
| 3 2 | 1 1 | 23 | | 0.696981 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024053 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.199138
Printed all double excitations greater than 0.018549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4669 %
Double Excitation Contribution (+/-): 0.1191 % / 0.4140 %
||T1||/||T2|| : 13.6600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.687970 |
| 3 2 | 2 1 | 24 | | 0.687988 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003693 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003693 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004567 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.004273 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004566 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003111 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.004273 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003110 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.004394 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006168 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.002975 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.003948 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005102 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003359 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003654 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004147 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.010528 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.004922 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003182 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004150 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.008169 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.005331 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.005273 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004147 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.010528 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004150 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.008169 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.004922 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.005331 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.005273 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.004393 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006168 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005102 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.002974 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003359 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.003947 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003654 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003182 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | (-) 4653 | -0.003257 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.004789 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004550 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.003958 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004714 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.003196 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.004740 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.003958 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004797 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004714 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.006262 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.003637 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006376 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.006262 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003366 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004424 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.003196 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.003637 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.003874 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003098 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003625 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003398 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003398 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003625 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004549 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | (-) 6390 | 0.003257 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.004788 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003585 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.005149 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004370 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006074 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004107 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.003536 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004641 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003177 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.003423 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004235 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006113 |
| 4 1 1 1 | 3 8 2 2 | 14 51 | (+) 13414 | 0.003068 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | 0.003196 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003744 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005614 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004639 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003089 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003880 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.003388 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005575 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003645 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003374 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005733 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.003117 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.004482 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.003268 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003194 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006398 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003413 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003291 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.003860 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | -0.003212 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005188 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005746 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.004868 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003027 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003300 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010581 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003636 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.005501 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004365 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004762 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003982 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003346 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004420 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.004482 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.003268 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003194 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003412 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004420 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003586 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | -0.003212 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005187 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005746 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.004868 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003027 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003299 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005574 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006073 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004641 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006398 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004107 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006113 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.003535 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003645 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005614 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (+) 16558 | -0.003068 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004639 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003290 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.003861 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.005149 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004370 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003374 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005732 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.003117 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010580 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003636 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.005501 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004364 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003177 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003423 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004235 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004762 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | 0.003195 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003743 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003982 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003345 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003089 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003880 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.003388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199466
Printed all double excitations greater than 0.002920
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -458.8638665202574884
Iter. 1: Coupled cluster CCSD energy : -458.8777376765987128
Iter. 2: Coupled cluster CCSD energy : -458.8817985775306170
Iter. 3: Coupled cluster CCSD energy : -458.8817960971699108
Iter. 4: Coupled cluster CCSD energy : -458.8817790842935551
Iter. 5: Coupled cluster CCSD energy : -458.8817781181579676
Iter. 6: Coupled cluster CCSD energy : -458.8817779917361577
Iter. 7: Coupled cluster CCSD energy : -458.8817784033871590
Iter. 8: Coupled cluster CCSD energy : -458.8817783854692038
Iter. 9: Coupled cluster CCSD energy : -458.8817783816422775
CCSD energy converged to within 0.10D-07 is -458.881778381642
Final 2-norm of the CC vector function: 3.21018688D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6362117133
Total RSTAR energy: -458.8638665203
Total CCSD energy: -458.8817783816
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248910006 14.2830106853
2 0.5602939873 15.2463749580
3 0.5689529773 15.4819980616
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.356887381056424
@@ 1 2 -458.321484394375943
@@ 1 3 -458.312825404384910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8031 %
Double Excitation Contribution : 3.1969 %
||T1||/||T2|| : 5.5027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.689489 |
| 3 3 | 1 1 | 110 | | 0.689489 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.053465 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.053465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.196777
Printed all double excitations greater than 0.035760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3869 %
Double Excitation Contribution : 5.6131 %
||T1||/||T2|| : 4.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.883534 |
| 1 1 | 3 2 | 46 | | -0.204862 |
| 2 2 | 1 1 | 87 | | -0.202029 |
| 3 3 | 1 1 | 110 | | -0.202029 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.052947 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.057743 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.052190 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.057743 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.052190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.194306
Printed all double excitations greater than 0.047384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4155 %
Double Excitation Contribution : 4.5845 %
||T1||/||T2|| : 4.5621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.320975 |
| 1 1 | 2 2 | 45 | | -0.287408 |
| 2 2 | 1 1 | 87 | | 0.612898 |
| 3 3 | 1 1 | 110 | | 0.612898 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047780 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.069209 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.047780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195362
Printed all double excitations greater than 0.042823
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4933431304 13.4245494675
2 0.5138910667 13.9836872593
3 0.5276737036 14.3587318859
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.388435251283397
@@ 1 2 -458.367887314894460
@@ 1 3 -458.354104678051613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2797 %
Double Excitation Contribution (+/-): 0.2731 % / 0.4472 %
||T1||/||T2|| : 11.7403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.661132 |
| 3 3 | 1 1 | 110 | | 0.661132 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016974
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0585 %
Double Excitation Contribution (+/-): 0.1705 % / 0.7709 %
||T1||/||T2|| : 10.2576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688736 |
| 3 3 | 1 1 | 110 | | -0.688736 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.039661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2215 %
Double Excitation Contribution (+/-): 0.1689 % / 0.6096 %
||T1||/||T2|| : 11.2894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.292288 |
| 1 1 | 3 2 | 46 | | 0.233250 |
| 2 2 | 2 1 | 88 | | -0.626222 |
| 3 3 | 2 1 | 111 | | -0.626222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.004360 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.006885 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | -0.003959 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.005283 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004467 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.004466 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.005627 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004959 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005349 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004898 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004156 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006580 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | -0.003679 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.005404 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009849 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.003718 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.008738 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.006680 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | -0.004283 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.009422 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.004537 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.007316 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003650 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004276 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.003706 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004735 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005181 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004605 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | 0.003718 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005695 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.003776 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.004466 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.005627 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004959 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005349 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004898 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004156 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006580 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | -0.003679 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.005404 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009849 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.003718 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.008738 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.006680 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | -0.004283 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.009422 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.004537 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.007316 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003650 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004276 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.003706 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004735 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005181 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004605 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | 0.003718 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005695 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.003776 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.011972 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005650 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007780 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.005367 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.007615 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004325 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.005367 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.007615 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.006707 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003560 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.003896 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004461 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.006707 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003560 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.003896 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | 0.003607 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004325 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | 0.003607 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004461 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.011972 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005650 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005441 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003798 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005683 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.012097 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003826 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006058 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.009487 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004004 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.006694 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.006907 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003860 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004156 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.012097 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006058 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.009487 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006694 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006907 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.004225 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.004225 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004427 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009459 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004427 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009459 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005441 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004156 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.012097 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006058 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.009487 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006694 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006907 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003798 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005683 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.012097 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003826 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006058 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.009487 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004004 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.006694 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.006907 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003860 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.004225 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.004225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.199220
Printed all double excitations greater than 0.003529
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791798678 10.3180090685
2 0.4575608778 12.4508648464
3 0.5283041364 14.3758868350
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.502598513801672
@@ 2 2 -458.424217503799468
@@ 2 3 -458.353474245254233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3307 %
Double Excitation Contribution : 3.6693 %
||T1||/||T2|| : 5.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.953063 |
| 1 2 | 3 1 | 49 | | -0.198559 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.081693 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.040915 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.056937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3202 %
Double Excitation Contribution : 3.6798 %
||T1||/||T2|| : 5.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.893531 |
| 1 2 | 3 1 | 49 | | -0.297598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.046974 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.053007 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.063119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2249 %
Double Excitation Contribution : 3.7751 %
||T1||/||T2|| : 5.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.362826 |
| 1 2 | 3 1 | 49 | | 0.844008 |
| 1 2 | 5 1 | 51 | | 0.244682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.055480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038859
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3671488490 9.9906283924
2 0.4309955654 11.7279859225
3 0.5089664483 13.8496815736
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.514629532642630
@@ 2 2 -458.450782816258027
@@ 2 3 -458.372811933381001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0046 %
Double Excitation Contribution (+/-): 0.2137 % / 0.7817 %
||T1||/||T2|| : 9.9731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.934421 |
| 1 2 | 3 1 | 49 | | -0.302056 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.030780 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1036 %
Double Excitation Contribution (+/-): 0.1707 % / 0.7257 %
||T1||/||T2|| : 10.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.227191 |
| 1 2 | 2 1 | 48 | | 0.781780 |
| 1 2 | 3 1 | 49 | | -0.448533 |
| 1 2 | 5 1 | 51 | | -0.298520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.019412 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9839 %
Double Excitation Contribution (+/-): 0.2045 % / 0.8116 %
||T1||/||T2|| : 9.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.570008 |
| 1 2 | 3 1 | 49 | | 0.734661 |
| 1 2 | 5 1 | 51 | | 0.214429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020759 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020160
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3791798678 10.3180090685
2 0.4575608778 12.4508648465
3 0.5283041364 14.3758868350
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.502598513800592
@@ 3 2 -458.424217503796740
@@ 3 3 -458.353474245252926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3307 %
Double Excitation Contribution : 3.6693 %
||T1||/||T2|| : 5.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.953063 |
| 1 3 | 3 1 | 60 | | -0.198559 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.056937 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.081693 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.040915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196296
Printed all double excitations greater than 0.038311
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3202 %
Double Excitation Contribution : 3.6798 %
||T1||/||T2|| : 5.1162
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.893531 |
| 1 3 | 3 1 | 60 | | -0.297598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.053007 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.046974 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.063119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.196286
Printed all double excitations greater than 0.038365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2249 %
Double Excitation Contribution : 3.7751 %
||T1||/||T2|| : 5.0487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.362826 |
| 1 3 | 3 1 | 60 | | 0.844008 |
| 1 3 | 5 1 | 62 | | 0.244682 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.055480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.196189
Printed all double excitations greater than 0.038859
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3671488490 9.9906283924
2 0.4309955654 11.7279859225
3 0.5089664483 13.8496815735
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.514629532641436
@@ 3 2 -458.450782816255980
@@ 3 3 -458.372811933384526
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0046 %
Double Excitation Contribution (+/-): 0.2137 % / 0.7817 %
||T1||/||T2|| : 9.9731
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.934421 |
| 1 3 | 3 1 | 60 | | -0.302056 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028188 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.030780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199002
Printed all double excitations greater than 0.019954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1036 %
Double Excitation Contribution (+/-): 0.1707 % / 0.7257 %
||T1||/||T2|| : 10.5147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.227191 |
| 1 3 | 2 1 | 59 | | 0.781780 |
| 1 3 | 3 1 | 60 | | -0.448533 |
| 1 3 | 5 1 | 62 | | -0.298520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.019412 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.025565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199102
Printed all double excitations greater than 0.018936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9839 %
Double Excitation Contribution (+/-): 0.2045 % / 0.8116 %
||T1||/||T2|| : 9.8701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.570008 |
| 1 3 | 3 1 | 60 | | 0.734661 |
| 1 3 | 5 1 | 62 | | 0.214429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020759 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.198981
Printed all double excitations greater than 0.020160
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5248911382 14.2830144288
2 0.5284512251 14.3798893220
3 0.5876608914 15.9910663014
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.356887243485176
@@ 4 2 -458.353327156558748
@@ 4 3 -458.294117490230008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1782 %
Double Excitation Contribution : 3.8218 %
||T1||/||T2|| : 5.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687260 |
| 3 2 | 1 1 | 23 | | 0.687260 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.048816 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.057768 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.048816 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.057768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.196141
Printed all double excitations greater than 0.039099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3801 %
Double Excitation Contribution : 3.6199 %
||T1||/||T2|| : 5.1599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685273 |
| 3 2 | 1 1 | 23 | | -0.685273 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.045831 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.045831 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.045831 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.045831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196347
Printed all double excitations greater than 0.038052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3498 %
Double Excitation Contribution : 3.6502 %
||T1||/||T2|| : 5.1377
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.684954 |
| 3 2 | 2 1 | 24 | | 0.684960 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008524 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010042 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008524 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.008014 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010042 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.008014 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010085 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027301 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015079 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008131 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.013678 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.011197 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.016279 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.026385 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.013233 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.015197 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.014181 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027301 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.013678 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.026385 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.015197 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014180 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027301 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.026385 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.013678 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.015197 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014181 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.011197 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010085 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.016279 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027301 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.026385 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015079 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.013233 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008131 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.013678 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.015197 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.014180 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.010018 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013215 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.015268 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.010018 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013215 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.010018 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013215 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.015268 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.015268 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008683 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008683 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.010018 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013215 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008683 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.015268 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008683 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017113 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010087 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.014066 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.008490 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.010971 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013483 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009621 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009747 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.017891 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011707 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009835 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018322 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008610 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007684 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017113 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010087 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019924 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.010702 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | 0.007808 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019924 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.011739 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.011232 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.010702 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.007808 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018322 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019924 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.010702 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | -0.007808 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010264 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017113 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.013453 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008227 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010087 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029135 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.014438 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014810 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018322 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.009899 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008162 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008384 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018322 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013047 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.011232 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.010702 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.007808 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013047 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017113 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.013453 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008227 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010087 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013483 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009621 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018322 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.017891 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011707 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009835 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018322 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010264 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.014065 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.008490 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019924 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.011739 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029135 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.014437 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014810 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018322 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.010971 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009747 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.009899 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008162 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008384 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018322 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008610 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.196316
Printed all double excitations greater than 0.007642
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5138912453 13.9836921184
2 0.5291356465 14.3985133761
3 0.5616698042 15.2838128412
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.367887136328136
@@ 4 2 -458.352642735140705
@@ 4 3 -458.320108577444614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0586 %
Double Excitation Contribution (+/-): 0.1706 % / 0.7708 %
||T1||/||T2|| : 10.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688735 |
| 3 2 | 1 1 | 23 | | 0.688735 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021662 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8791 %
Double Excitation Contribution (+/-): 0.1861 % / 0.9348 %
||T1||/||T2|| : 9.3923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695736 |
| 3 2 | 1 1 | 23 | | 0.695736 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027766 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198876
Printed all double excitations greater than 0.021174
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2231 %
Double Excitation Contribution (+/-): 0.1241 % / 0.6528 %
||T1||/||T2|| : 11.3011
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.686446 |
| 3 2 | 2 1 | 24 | | 0.686450 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003872 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003872 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004691 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005184 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004691 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003819 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005184 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003819 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003693 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005024 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006744 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.003980 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004792 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005414 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003595 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003595 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.003929 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013613 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.006877 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003784 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004562 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012264 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007473 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006594 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.003929 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013613 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004562 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012264 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.006877 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007473 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006594 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003693 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005024 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006744 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005414 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.003980 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003595 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004792 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003595 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003784 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005222 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004748 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.005714 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007097 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.004949 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.005714 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.003833 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005623 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007097 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.007747 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.003960 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006251 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.007747 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003662 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004726 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.003960 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004028 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004446 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004446 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004748 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005222 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.003879 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.006792 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.004725 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004377 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003528 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007061 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004413 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004909 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.003739 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004923 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006730 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003681 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005870 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005024 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004520 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.003947 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004674 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003643 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003715 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004008 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010207 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.005906 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.005566 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005441 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004093 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009270 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004311 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005299 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008810 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.006788 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004118 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005134 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014558 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.004877 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.006963 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005884 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004949 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003687 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004735 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.005566 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005441 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004093 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004735 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.003879 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003643 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005298 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008810 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.006788 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004118 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005134 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004674 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007061 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004909 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009270 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004413 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006730 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003715 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005870 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005024 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004310 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.006792 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.004725 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004377 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004008 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010207 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.005906 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014558 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.004877 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.006963 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005884 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003528 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003739 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004923 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004949 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003681 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003687 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004520 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.003947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.199222
Printed all double excitations greater than 0.003526
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -458.8817783816422775
Iter. 1: Coupled cluster CC3 energy : -458.8902342588523879
Iter. 2: Coupled cluster CC3 energy : -458.8907111258069449
Iter. 3: Coupled cluster CC3 energy : -458.8908127866643554
Iter. 4: Coupled cluster CC3 energy : -458.8908143381821674
Iter. 5: Coupled cluster CC3 energy : -458.8908124945956502
Iter. 6: Coupled cluster CC3 energy : -458.8908128204463424
Iter. 7: Coupled cluster CC3 energy : -458.8908128858430473
Iter. 8: Coupled cluster CC3 energy : -458.8908128915185785
CC3 energy converged to within 0.10D-07 is -458.890812891519
Final 2-norm of the CC vector function: 4.85682256D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -458.6362117133
Total RSTAR energy: -458.8817783816
Total CC3 energy: -458.8908128915
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.568953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230504437 14.2329265847
2 0.5571014369 15.1595012422
3 0.5655435288 15.3892222494
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.367762447817825
@@ 1 2 -458.333711454663671
@@ 1 3 -458.325269362726715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687701 |
| 3 3 | 1 1 | 110 | | 0.687701 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059445 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8640 %
Double Excitation Contribution : 7.1360 %
||T1||/||T2|| : 3.6074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.887967 |
| 1 1 | 3 2 | 46 | | -0.202056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061537 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070021 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.060761 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070021 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.060761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.192732
Printed all double excitations greater than 0.053427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4512 %
Double Excitation Contribution : 5.5488 %
||T1||/||T2|| : 4.1258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.268143 |
| 1 1 | 2 2 | 45 | | -0.284790 |
| 2 2 | 1 1 | 87 | | 0.622233 |
| 3 3 | 1 1 | 110 | | 0.622233 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054944 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.084504 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194372
Printed all double excitations greater than 0.047112
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= 0.565544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523052 14.232964
2 0.557103 15.159541
3 0.565544 15.389232
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.325268991510143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2683 %
Double Excitation Contribution : 3.7317 %
||T1||/||T2|| : 5.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687701 |
| 3 3 | 1 1 | 110 | | 0.687701 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059445 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196233
Printed all double excitations greater than 0.038635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8641 %
Double Excitation Contribution : 7.1359 %
||T1||/||T2|| : 3.6075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.887956 |
| 1 1 | 3 2 | 46 | | -0.202056 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061537 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.070020 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.060760 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.070020 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.060760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.192732
Printed all double excitations greater than 0.053426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4509 %
Double Excitation Contribution : 5.5491 %
||T1||/||T2|| : 4.1256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.268224 |
| 1 1 | 2 2 | 45 | | -0.284780 |
| 2 2 | 1 1 | 87 | | 0.622217 |
| 3 3 | 1 1 | 110 | | 0.622217 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.054943 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.084502 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.054943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.194372
Printed all double excitations greater than 0.047113
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= 0.557103
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523064 14.233289
2 0.557118 15.159961
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.333694545001606
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2707 %
Double Excitation Contribution : 3.7293 %
||T1||/||T2|| : 5.0808
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687710 |
| 3 3 | 1 1 | 110 | | 0.687710 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059415 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196235
Printed all double excitations greater than 0.038623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8707 %
Double Excitation Contribution : 7.1293 %
||T1||/||T2|| : 3.6092
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.887996 |
| 1 1 | 3 2 | 46 | | -0.202046 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | 0.061503 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.069954 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | -0.060727 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.069954 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | -0.060727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.192739
Printed all double excitations greater than 0.053402
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523103 14.234353
Converged root to diff. -0.000039 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.367710045759907
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2778 %
Double Excitation Contribution : 3.7222 %
||T1||/||T2|| : 5.0858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.687737 |
| 3 3 | 1 1 | 110 | | 0.687737 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.059326 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.059326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038586
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.527674
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4927726375 13.4090255682
2 0.5125283999 13.9466072094
3 0.5272563301 14.3473745765
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.398040253982174
@@ 1 2 -458.378284491575187
@@ 1 3 -458.363556561381870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.3411 % / 0.5039 %
||T1||/||T2|| : 10.8322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.661835 |
| 3 3 | 1 1 | 110 | | 0.661835 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8755 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9200 %
||T1||/||T2|| : 9.3769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688759 |
| 3 3 | 1 1 | 110 | | -0.688759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0812 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7216 %
||T1||/||T2|| : 10.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.320719 |
| 1 1 | 3 2 | 46 | | 0.243156 |
| 2 2 | 2 1 | 88 | | -0.618438 |
| 3 3 | 2 1 | 111 | | -0.618438 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | 0.004141 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005309 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008743 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | -0.005059 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.006130 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.005215 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.005146 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006120 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005472 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005996 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.005165 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004400 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006975 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.007434 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.012901 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.004551 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.011042 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004056 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007872 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | -0.004774 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.010957 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.005414 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008197 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003921 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004574 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004101 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004974 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005322 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004865 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006337 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004251 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.005146 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006120 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005472 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005996 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.005165 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004400 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006975 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.007434 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.012901 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.004551 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.011042 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004056 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007872 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | -0.004774 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.010957 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.005414 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008197 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003921 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004574 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004101 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004974 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005322 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004865 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006337 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004251 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012957 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005839 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008567 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006280 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008613 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004472 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006280 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008613 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007173 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003840 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004147 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004596 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007173 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003840 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004147 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004472 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004596 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012957 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005839 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005592 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004002 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006162 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.012780 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003965 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006196 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.010033 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004293 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.006847 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.007141 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003953 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004400 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.012780 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006196 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.010033 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006847 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007141 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.003954 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.005837 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.005837 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004530 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009868 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004530 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009868 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005592 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004400 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.012780 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006196 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.010033 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006847 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007141 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004002 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006162 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.012780 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003965 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006196 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.010033 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004293 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.006847 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.007141 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003953 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.005837 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.003954 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.005837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.003834
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= 0.527256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492773 13.409023
2 0.512528 13.946604
3 0.527256 14.347375
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.363556552478940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.3411 % / 0.5039 %
||T1||/||T2|| : 10.8322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.661835 |
| 3 3 | 1 1 | 110 | | 0.661835 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8755 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9200 %
||T1||/||T2|| : 9.3769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688759 |
| 3 3 | 1 1 | 110 | | -0.688759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0812 %
Double Excitation Contribution (+/-): 0.1971 % / 0.7216 %
||T1||/||T2|| : 10.3846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.320719 |
| 1 1 | 3 2 | 46 | | 0.243156 |
| 2 2 | 2 1 | 88 | | -0.618439 |
| 3 3 | 2 1 | 111 | | -0.618439 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 5 1 2 1 | 48 1 | (+) 1129 | 0.004141 |
| 1 1 1 1 | 2 1 2 2 | 45 44 | (-) 1034 | -0.005309 |
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | -0.008743 |
| 1 1 1 1 | 5 1 2 2 | 48 44 | (-) 1172 | -0.005059 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.006130 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.005215 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | -0.005146 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | 0.006120 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005472 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005996 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.005165 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | -0.004400 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006975 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.007434 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.012901 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | 0.004551 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | 0.011042 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (+) 4049 | 0.004056 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.007872 |
| 2 1 2 1 | 5 1 1 2 | 91 44 | (-) 4139 | -0.004774 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.010957 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | 0.005414 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.008197 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | -0.003921 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | 0.004574 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | -0.004101 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004974 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | 0.005322 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | 0.004865 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.006337 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.004251 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | -0.005146 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | 0.006120 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005472 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005996 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.005165 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | 0.004400 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006975 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.007434 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.012901 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | 0.004551 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | 0.011042 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (+) 6372 | 0.004056 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.007872 |
| 3 1 3 1 | 5 1 1 2 | 114 44 | (-) 6485 | -0.004774 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.010957 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | 0.005414 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.008197 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | -0.003921 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | 0.004574 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | -0.004101 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004974 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | 0.005322 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | 0.004865 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.006337 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.004251 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | 0.012957 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | 0.005839 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008567 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | -0.006280 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | 0.008613 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | -0.004472 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | -0.006280 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | -0.008613 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | 0.007173 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | 0.003840 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | 0.004147 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | 0.004596 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | 0.007173 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | 0.003840 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | -0.004147 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | -0.004472 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | 0.004596 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | 0.012957 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | 0.005839 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005592 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004002 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006162 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | 0.012780 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003965 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | -0.006196 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | -0.010033 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004293 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | 0.006847 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | 0.007141 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003953 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | -0.004400 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | -0.012780 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | 0.006196 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | 0.010033 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | -0.006847 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007141 |
| 1 1 2 2 | 2 1 1 1 | 48 47 | (-) 9953 | -0.003954 |
| 1 1 2 2 | 4 1 1 1 | 50 47 | (-) 10050 | -0.005837 |
| 4 1 3 2 | 1 1 1 1 | 90 47 | (-) 12830 | 0.005837 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.004530 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | 0.009868 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.004530 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009868 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005592 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | -0.004400 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | -0.012780 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | 0.006196 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | 0.010033 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | -0.006847 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007141 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004002 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006162 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | -0.012780 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003965 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | 0.006196 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | 0.010033 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004293 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | -0.006847 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | -0.007141 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003953 |
| 1 4 3 2 | 1 1 1 1 | 58 47 | (-) 15528 | -0.005837 |
| 1 1 3 3 | 2 1 1 1 | 59 58 | (-) 15597 | -0.003954 |
| 1 1 3 3 | 4 1 1 1 | 61 58 | (-) 15716 | 0.005837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.003834
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= 0.512528
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492769 13.408930
2 0.512524 13.946486
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.378288951535865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1549 %
Double Excitation Contribution (+/-): 0.3411 % / 0.5039 %
||T1||/||T2|| : 10.8322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.661835 |
| 3 3 | 1 1 | 110 | | 0.661835 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8755 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9200 %
||T1||/||T2|| : 9.3769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688759 |
| 3 3 | 1 1 | 110 | | -0.688759 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | 0.046162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021209
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.492769
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.492793 13.409577
Converged root to diff. -0.000024 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.398019995998254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1565 %
Double Excitation Contribution (+/-): 0.3403 % / 0.5032 %
||T1||/||T2|| : 10.8422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.661844 |
| 3 3 | 1 1 | 110 | | 0.661844 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.199155
Printed all double excitations greater than 0.018369
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.528304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3770398116 10.2597751764
2 0.4557355548 12.4011952810
3 0.5266542291 14.3309905731
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.513773079899067
@@ 2 2 -458.435077336674112
@@ 2 3 -458.364158662445732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5780 %
Double Excitation Contribution : 4.4220 %
||T1||/||T2|| : 4.6491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.949595 |
| 1 2 | 3 1 | 49 | | -0.196868 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093027 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043371 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6809 %
Double Excitation Contribution : 4.3191 %
||T1||/||T2|| : 4.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.893244 |
| 1 2 | 3 1 | 49 | | -0.292368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055993 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060532 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6090 %
Double Excitation Contribution : 4.3910 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.354389 |
| 1 2 | 3 1 | 49 | | 0.844012 |
| 1 2 | 5 1 | 51 | | 0.244286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062012 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.041945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
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= 0.526654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377040 10.259793
2 0.455737 12.401223
3 0.526655 14.331018
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 -458.364157657424187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5780 %
Double Excitation Contribution : 4.4220 %
||T1||/||T2|| : 4.6491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.949595 |
| 1 2 | 3 1 | 49 | | -0.196866 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093027 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043371 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6809 %
Double Excitation Contribution : 4.3191 %
||T1||/||T2|| : 4.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.893245 |
| 1 2 | 3 1 | 49 | | -0.292366 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055993 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060533 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6090 %
Double Excitation Contribution : 4.3910 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.354384 |
| 1 2 | 3 1 | 49 | | 0.844014 |
| 1 2 | 5 1 | 51 | | 0.244287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.062013 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.041944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
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= 0.455737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377114 10.261801
2 0.455814 12.403325
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.434999066666137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6022 %
Double Excitation Contribution : 4.3978 %
||T1||/||T2|| : 4.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.949729 |
| 1 2 | 3 1 | 49 | | -0.196851 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092620 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043312 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6994 %
Double Excitation Contribution : 4.3006 %
||T1||/||T2|| : 4.7173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.893365 |
| 1 2 | 3 1 | 49 | | -0.292352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.055695 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | 0.060301 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.070917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041476
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377193 10.263954
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.513619512431490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6266 %
Double Excitation Contribution : 4.3734 %
||T1||/||T2|| : 4.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.949860 |
| 1 2 | 3 1 | 49 | | -0.196846 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092211 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.043251 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041825
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.508966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3656747200 9.9505153019
2 0.4300637104 11.7026288597
3 0.5076614121 13.8141697344
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.525138171515039
@@ 2 2 -458.460749181074050
@@ 2 3 -458.383151479377204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2705 % / 0.9404 %
||T1||/||T2|| : 9.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.934951 |
| 1 2 | 3 1 | 49 | | -0.297983 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035271 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023930 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8506 %
||T1||/||T2|| : 9.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.218935 |
| 1 2 | 2 1 | 48 | | 0.786865 |
| 1 2 | 3 1 | 49 | | -0.444988 |
| 1 2 | 5 1 | 51 | | -0.295154 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023052 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2560 % / 0.9652 %
||T1||/||T2|| : 8.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.563111 |
| 1 2 | 3 1 | 49 | | 0.738661 |
| 1 2 | 5 1 | 51 | | 0.216066 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024461 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.027312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.507661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365674 9.950492
2 0.430063 11.702621
3 0.507661 13.814152
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.383152140800462
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2705 % / 0.9404 %
||T1||/||T2|| : 9.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.934953 |
| 1 2 | 3 1 | 49 | | -0.297979 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035271 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023930 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8506 %
||T1||/||T2|| : 9.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.218927 |
| 1 2 | 2 1 | 48 | | 0.786868 |
| 1 2 | 3 1 | 49 | | -0.444987 |
| 1 2 | 5 1 | 51 | | -0.295153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.023052 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2560 % / 0.9652 %
||T1||/||T2|| : 8.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.563105 |
| 1 2 | 3 1 | 49 | | 0.738664 |
| 1 2 | 5 1 | 51 | | 0.216068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.024461 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.027312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.430063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365741 9.952308
2 0.430130 11.704425
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.460683159146242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.2686 % / 0.9353 %
||T1||/||T2|| : 9.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.935014 |
| 1 2 | 3 1 | 49 | | -0.297927 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035111 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023774 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9455 %
Double Excitation Contribution (+/-): 0.2073 % / 0.8471 %
||T1||/||T2|| : 9.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | -0.218929 |
| 1 2 | 2 1 | 48 | | 0.786930 |
| 1 2 | 3 1 | 49 | | -0.444969 |
| 1 2 | 5 1 | 51 | | -0.295111 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022944 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.029111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020537
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365796 9.953806
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.525017231592926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8019 %
Double Excitation Contribution (+/-): 0.2670 % / 0.9310 %
||T1||/||T2|| : 9.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.935056 |
| 1 2 | 3 1 | 49 | | -0.297908 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.034970 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.023627 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021891
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.528304
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3770398116 10.2597751765
2 0.4557355548 12.4011952811
3 0.5266542291 14.3309905732
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.513773079895714
@@ 3 2 -458.435077336670474
@@ 3 3 -458.364158662442890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5780 %
Double Excitation Contribution : 4.4220 %
||T1||/||T2|| : 4.6491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.949595 |
| 1 3 | 3 1 | 60 | | -0.196868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068227 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093027 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6809 %
Double Excitation Contribution : 4.3191 %
||T1||/||T2|| : 4.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.893244 |
| 1 3 | 3 1 | 60 | | -0.292368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060532 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055993 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6090 %
Double Excitation Contribution : 4.3910 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.354389 |
| 1 3 | 3 1 | 60 | | 0.844012 |
| 1 3 | 5 1 | 62 | | 0.244286 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.041945 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
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= 0.526654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377040 10.259793
2 0.455737 12.401223
3 0.526655 14.331018
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 -458.364157657421629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5780 %
Double Excitation Contribution : 4.4220 %
||T1||/||T2|| : 4.6491
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.949595 |
| 1 3 | 3 1 | 60 | | -0.196866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068227 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093027 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195528
Printed all double excitations greater than 0.042057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6809 %
Double Excitation Contribution : 4.3191 %
||T1||/||T2|| : 4.7067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.893245 |
| 1 3 | 3 1 | 60 | | -0.292366 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060533 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055993 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.071178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195633
Printed all double excitations greater than 0.041565
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6090 %
Double Excitation Contribution : 4.3910 %
||T1||/||T2|| : 4.6663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.354384 |
| 1 3 | 3 1 | 60 | | 0.844014 |
| 1 3 | 5 1 | 62 | | 0.244287 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.041944 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.062013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.195560
Printed all double excitations greater than 0.041909
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= 0.455737
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377114 10.261801
2 0.455814 12.403325
Converged root to diff. -0.000077 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.434999066662272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6022 %
Double Excitation Contribution : 4.3978 %
||T1||/||T2|| : 4.6624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.949729 |
| 1 3 | 3 1 | 60 | | -0.196851 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067816 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092620 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.195553
Printed all double excitations greater than 0.041942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6994 %
Double Excitation Contribution : 4.3006 %
||T1||/||T2|| : 4.7173
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.893365 |
| 1 3 | 3 1 | 60 | | -0.292352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | 0.060301 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.055695 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.070917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.195652
Printed all double excitations greater than 0.041476
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.377114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.377193 10.263954
Converged root to diff. -0.000079 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.513619512428079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6266 %
Double Excitation Contribution : 4.3734 %
||T1||/||T2|| : 4.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.949860 |
| 1 3 | 3 1 | 60 | | -0.196846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067401 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092211 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.043251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.195578
Printed all double excitations greater than 0.041825
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.508966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3656747200 9.9505153020
2 0.4300637104 11.7026288598
3 0.5076614121 13.8141697344
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.525138171511969
@@ 3 2 -458.460749181070753
@@ 3 3 -458.383151479374362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2705 % / 0.9404 %
||T1||/||T2|| : 9.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.934951 |
| 1 3 | 3 1 | 60 | | -0.297983 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033690 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035271 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8506 %
||T1||/||T2|| : 9.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.218935 |
| 1 3 | 2 1 | 59 | | 0.786865 |
| 1 3 | 3 1 | 60 | | -0.444988 |
| 1 3 | 5 1 | 62 | | -0.295154 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023052 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2560 % / 0.9652 %
||T1||/||T2|| : 8.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.563111 |
| 1 3 | 3 1 | 60 | | 0.738661 |
| 1 3 | 5 1 | 62 | | 0.216066 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024461 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.027312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.507661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365674 9.950492
2 0.430063 11.702621
3 0.507661 13.814152
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.383152140797222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7891 %
Double Excitation Contribution (+/-): 0.2705 % / 0.9404 %
||T1||/||T2|| : 9.0323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.934953 |
| 1 3 | 3 1 | 60 | | -0.297979 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033690 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035271 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023930 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198785
Printed all double excitations greater than 0.022008
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9409 %
Double Excitation Contribution (+/-): 0.2085 % / 0.8506 %
||T1||/||T2|| : 9.6653
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.218927 |
| 1 3 | 2 1 | 59 | | 0.786868 |
| 1 3 | 3 1 | 60 | | -0.444987 |
| 1 3 | 5 1 | 62 | | -0.295153 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.023052 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7788 %
Double Excitation Contribution (+/-): 0.2560 % / 0.9652 %
||T1||/||T2|| : 8.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.563105 |
| 1 3 | 3 1 | 60 | | 0.738664 |
| 1 3 | 5 1 | 62 | | 0.216068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.024461 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.027312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198775
Printed all double excitations greater than 0.022102
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= 0.430063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365741 9.952308
2 0.430130 11.704425
Converged root to diff. -0.000066 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.460683159144196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7961 %
Double Excitation Contribution (+/-): 0.2686 % / 0.9353 %
||T1||/||T2|| : 9.0588
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.935014 |
| 1 3 | 3 1 | 60 | | -0.297927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033501 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035111 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198792
Printed all double excitations greater than 0.021945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9455 %
Double Excitation Contribution (+/-): 0.2073 % / 0.8471 %
||T1||/||T2|| : 9.6869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | -0.218929 |
| 1 3 | 2 1 | 59 | | 0.786930 |
| 1 3 | 3 1 | 60 | | -0.444969 |
| 1 3 | 5 1 | 62 | | -0.295111 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022944 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.029111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198943
Printed all double excitations greater than 0.020537
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365741
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365796 9.953806
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.525017231589629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8019 %
Double Excitation Contribution (+/-): 0.2670 % / 0.9310 %
||T1||/||T2|| : 9.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.935056 |
| 1 3 | 3 1 | 60 | | -0.297908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033330 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.034970 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.023627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021891
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.587661
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230293996 14.2323539460
2 0.5265968627 14.3294295543
3 0.5868257697 15.9683414826
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.367783491903822
@@ 4 2 -458.364216028833425
@@ 4 3 -458.303987121855585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4971 %
Double Excitation Contribution : 4.5029 %
||T1||/||T2|| : 4.6052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684940 |
| 3 2 | 1 1 | 23 | | 0.684940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055725 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062794 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055725 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6748 %
Double Excitation Contribution : 4.3252 %
||T1||/||T2|| : 4.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683051 |
| 3 2 | 1 1 | 23 | | -0.683051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052903 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052903 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052903 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9042 %
Double Excitation Contribution : 4.0958 %
||T1||/||T2|| : 4.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.683731 |
| 3 2 | 2 1 | 24 | | 0.683732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008902 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010264 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008902 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.008312 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010264 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.008312 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010820 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028894 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015812 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008375 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014046 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012448 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018056 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028440 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014055 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.015778 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.014784 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028894 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014046 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028440 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.015778 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014784 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028893 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028440 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014046 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.015777 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014784 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012448 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010819 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018056 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028893 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028440 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015812 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.014055 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008375 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014046 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.015777 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.014784 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011522 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014625 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016334 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011522 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014625 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011522 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014625 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016334 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008107 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016334 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008107 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008962 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008962 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008107 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008107 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011522 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014625 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008962 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016334 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008962 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018102 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010451 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.015969 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.009099 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011241 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015909 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010418 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010465 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019342 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012363 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010266 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018894 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008925 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018103 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010451 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021555 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.011171 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021555 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012459 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012161 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.011171 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018894 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021555 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.011171 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010300 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018103 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014236 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008523 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010451 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032272 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015333 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015573 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018894 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010689 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008515 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008646 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018894 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013638 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012161 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.011171 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013638 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018102 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014236 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008523 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010451 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015909 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010418 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018894 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019342 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012363 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010266 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018894 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010300 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.015969 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.009099 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021555 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.012459 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032272 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015333 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015573 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018894 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011241 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010465 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010689 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008515 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008646 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018894 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.008095
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= 0.586826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523030 14.232370
2 0.526597 14.329442
3 0.586826 15.968359
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 -458.303986477009403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4971 %
Double Excitation Contribution : 4.5029 %
||T1||/||T2|| : 4.6052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.684940 |
| 3 2 | 1 1 | 23 | | 0.684940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055725 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062794 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055725 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195445
Printed all double excitations greater than 0.042440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6748 %
Double Excitation Contribution : 4.3252 %
||T1||/||T2|| : 4.7032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683051 |
| 3 2 | 1 1 | 23 | | -0.683051 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052903 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052903 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052903 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195627
Printed all double excitations greater than 0.041594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9042 %
Double Excitation Contribution : 4.0958 %
||T1||/||T2|| : 4.8390
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.683731 |
| 3 2 | 2 1 | 24 | | 0.683732 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | 0.008902 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | -0.010264 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | -0.008902 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | 0.008312 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | 0.010264 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | -0.008312 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | 0.010820 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028894 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | 0.015812 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008375 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014046 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | 0.012448 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | -0.018056 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028440 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | -0.014055 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.015778 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.014784 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028894 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014046 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028440 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.015777 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | -0.014784 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028893 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028440 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014046 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.015777 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | 0.014784 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | -0.012448 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | -0.010819 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | 0.018056 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028893 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028440 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | -0.015812 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | 0.014055 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008375 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014046 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.015777 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.014784 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | 0.011522 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014625 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016334 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | 0.011522 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014625 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | 0.011522 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014625 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016334 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | -0.008107 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016334 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | 0.008107 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008962 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008962 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008107 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008107 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | -0.011522 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014625 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008962 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016334 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008962 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018102 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010451 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | 0.015969 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | 13082 | -0.009099 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011241 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015909 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010418 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010465 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019342 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012363 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010266 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018894 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008925 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018103 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010451 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021555 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.011171 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021555 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | -0.012459 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | 0.012161 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.011171 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018894 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021555 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.011171 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010300 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018103 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | 0.014236 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008523 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010451 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032272 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015333 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015573 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018894 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010689 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008515 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008646 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018894 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013638 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | -0.012161 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.011171 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013638 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018102 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | -0.014236 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008523 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010451 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015909 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010418 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018894 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019342 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012363 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010266 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018894 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010300 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | -0.015969 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | 16118 | 0.009099 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021555 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | 0.012459 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032272 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015333 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015573 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018894 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011241 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010465 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010689 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008515 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008646 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018894 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195861
Printed all double excitations greater than 0.008095
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= 0.526597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523098 14.234209
2 0.526656 14.331025
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.364157383033103
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5144 %
Double Excitation Contribution : 4.4856 %
||T1||/||T2|| : 4.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685006 |
| 3 2 | 1 1 | 23 | | 0.685006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055538 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062645 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055538 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6917 %
Double Excitation Contribution : 4.3083 %
||T1||/||T2|| : 4.7129
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683115 |
| 3 2 | 1 1 | 23 | | -0.683115 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052718 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052718 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052718 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523100 14.234276
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.367712843221625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5144 %
Double Excitation Contribution : 4.4856 %
||T1||/||T2|| : 4.6145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685006 |
| 3 2 | 1 1 | 23 | | 0.685006 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055538 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062645 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055538 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.195463
Printed all double excitations greater than 0.042358
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.561670
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5124989618 13.9458061556
2 0.5276135666 14.3570954746
3 0.5615310965 15.2800384118
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.378313929761134
@@ 4 2 -458.363199324937170
@@ 4 3 -458.329281795051202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8730 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9221 %
||T1||/||T2|| : 9.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688748 |
| 3 2 | 1 1 | 23 | | 0.688748 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025210 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6592 %
Double Excitation Contribution (+/-): 0.2276 % / 1.1132 %
||T1||/||T2|| : 8.5780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695111 |
| 3 2 | 1 1 | 23 | | 0.695111 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030506 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.1431 % / 0.7352 %
||T1||/||T2|| : 10.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.687061 |
| 3 2 | 2 1 | 24 | | 0.687061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003930 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003930 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004867 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005298 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004867 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003978 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005298 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003978 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003879 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005407 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007147 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004174 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004948 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005948 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003911 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003823 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004126 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014425 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007087 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003931 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004887 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013264 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007761 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006881 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004126 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014425 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004887 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013264 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007087 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007761 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006881 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003879 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005407 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007147 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005948 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004174 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003911 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004948 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003823 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003931 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005474 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005022 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006654 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007920 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.005884 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006654 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004587 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006485 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007920 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008361 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004137 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006905 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008361 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003838 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005073 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004137 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004272 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004600 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004600 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005022 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005474 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004405 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007684 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005300 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004714 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008101 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004834 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005262 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004061 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005292 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007294 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003870 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006211 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005237 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004680 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004099 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005604 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004128 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003993 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004384 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011108 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006300 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006000 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005707 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004262 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009589 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004863 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005642 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009394 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007185 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004275 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005348 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016247 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005269 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007373 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006120 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005317 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003757 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004968 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006000 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005707 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004262 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004968 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004405 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004128 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005642 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009394 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007185 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004275 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005348 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005604 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008101 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005262 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009589 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004834 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007294 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003993 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006211 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005237 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004863 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007684 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005300 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004714 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004384 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011108 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006300 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016247 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005269 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007373 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006120 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004061 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005292 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005317 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003870 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003757 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004680 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.003749
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= 0.561531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512499 13.945805
2 0.527614 14.357094
3 0.561531 15.280039
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 -458.329281774587628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8730 %
Double Excitation Contribution (+/-): 0.2050 % / 0.9221 %
||T1||/||T2|| : 9.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688748 |
| 3 2 | 1 1 | 23 | | 0.688748 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025210 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198870
Printed all double excitations greater than 0.021232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6592 %
Double Excitation Contribution (+/-): 0.2276 % / 1.1132 %
||T1||/||T2|| : 8.5780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695111 |
| 3 2 | 1 1 | 23 | | 0.695111 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030506 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023159
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1217 %
Double Excitation Contribution (+/-): 0.1431 % / 0.7352 %
||T1||/||T2|| : 10.6231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.687061 |
| 3 2 | 2 1 | 24 | | 0.687061 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003930 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003930 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | -0.004867 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | 0.005298 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | 0.004867 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | -0.003978 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | -0.005298 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | 0.003978 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | 0.003879 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | -0.005407 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007147 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | -0.004174 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004948 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005948 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | -0.003911 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003823 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004126 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014425 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007087 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | -0.003931 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004887 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013264 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007761 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | 0.006881 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004126 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014425 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004887 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013264 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007087 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007761 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | -0.006881 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | -0.003879 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | 0.005407 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007147 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005948 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | 0.004174 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | 0.003911 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004948 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003823 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | 0.003931 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | -0.005474 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005022 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | 0.006654 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007920 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | 0.005884 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | 0.006654 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004587 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006485 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007920 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008361 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | -0.004137 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006905 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008361 |
| 4 1 2 2 | 3 21 1 1 | 49 67 | (+) 6649 | 0.003838 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005073 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | 0.004137 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004272 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004600 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004600 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005022 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | -0.005474 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | 0.004405 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | -0.007684 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | 0.005300 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | 0.004714 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008101 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004834 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005262 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004061 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005292 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007294 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | -0.003870 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006211 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005237 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004680 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004099 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005604 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004128 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003993 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004384 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011108 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | 0.006300 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | -0.006000 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005707 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004262 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009589 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | 0.004863 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005642 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009394 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | -0.007185 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004275 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005348 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016247 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005269 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007373 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006120 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005317 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003757 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004968 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | -0.006000 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005707 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004262 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004968 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | 0.004405 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004128 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005642 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009394 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | -0.007185 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004275 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005348 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005604 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008101 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005262 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009589 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004834 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007294 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003993 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006211 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005237 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.004863 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | -0.007684 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | 0.005300 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | 0.004714 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004384 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011108 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | 0.006300 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016247 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005269 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007373 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006120 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004061 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005292 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005317 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | -0.003870 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003757 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004680 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.003749
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= 0.527614
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512529 13.946615
2 0.527648 14.358026
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.363165113288971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8753 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9202 %
||T1||/||T2|| : 9.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688758 |
| 3 2 | 1 1 | 23 | | 0.688758 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025164 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6621 %
Double Excitation Contribution (+/-): 0.2271 % / 1.1108 %
||T1||/||T2|| : 8.5874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695123 |
| 3 2 | 1 1 | 23 | | 0.695123 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030461 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.512529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.512524 13.946495
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.378288631414591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9465 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8753 %
Double Excitation Contribution (+/-): 0.2045 % / 0.9202 %
||T1||/||T2|| : 9.3763
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.688758 |
| 3 2 | 1 1 | 23 | | 0.688758 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025164 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.198872
Printed all double excitations greater than 0.021210
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -458.6362117133
Total MP2 energy: -458.8633159443
Total CC2 energy: -458.8638665203
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5277871 | 14.36182 | 115835.871 | 97.69 |
| ^1A1 | 2 | 0.5657310 | 15.39432 | 124163.604 | 96.53 |
| ^1A1 | 3 | 0.5723048 | 15.57321 | 125606.381 | 96.12 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4944744 | 13.45533 | 108524.590 | 99.43 |
| ^3A1 | 2 | 0.5158180 | 14.03612 | 113208.957 | 99.25 |
| ^3A1 | 3 | 0.5307463 | 14.44234 | 116485.340 | 99.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3801397 | 10.34413 | 83431.015 | 97.05 |
| ^1B1 | 2 | 0.4601650 | 12.52173 | 100994.551 | 97.27 |
| ^1B1 | 3 | 0.5317658 | 14.47008 | 116709.107 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3682899 | 10.02168 | 80830.283 | 99.17 |
| ^3B1 | 2 | 0.4330676 | 11.78437 | 95047.345 | 99.30 |
| ^3B1 | 3 | 0.5112265 | 13.91118 | 112201.254 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3801397 | 10.34413 | 83431.015 | 97.05 |
| ^1B2 | 2 | 0.4601650 | 12.52173 | 100994.551 | 97.27 |
| ^1B2 | 3 | 0.5317658 | 14.47008 | 116709.107 | 97.31 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3682899 | 10.02168 | 80830.283 | 99.17 |
| ^3B2 | 2 | 0.4330676 | 11.78437 | 95047.345 | 99.30 |
| ^3B2 | 3 | 0.5112265 | 13.91118 | 112201.254 | 99.19 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5277872 | 14.36182 | 115835.895 | 97.19 |
| ^1A2 | 2 | 0.5313037 | 14.45751 | 116607.673 | 97.33 |
| ^1A2 | 3 | 0.5937629 | 16.15711 | 130315.883 | 97.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5158182 | 14.03613 | 113209.008 | 99.25 |
| ^3A2 | 2 | 0.5324973 | 14.48999 | 116869.637 | 99.14 |
| ^3A2 | 3 | 0.5653762 | 15.38467 | 124085.741 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.3360794511
2 ^1A1 -458.2981355099
3 ^1A1 -458.2915617346
1 ^3A1 -458.3693920982
2 ^3A1 -458.3480485550
3 ^3A1 -458.3331202555
1 ^1B1 -458.4837268418
2 ^1B1 -458.4037014817
3 ^1B1 -458.3321006967
1 ^3B1 -458.4955766477
2 ^3B1 -458.4307989496
3 ^3B1 -458.3526399874
1 ^1B2 -458.4837268418
2 ^1B2 -458.4037014817
3 ^1B2 -458.3321006967
1 ^3B2 -458.4955766477
2 ^3B2 -458.4307989496
3 ^3B2 -458.3526399874
1 ^1A2 -458.3360793425
2 ^1A2 -458.3325628659
3 ^1A2 -458.2701036641
1 ^3A2 -458.3480483200
2 ^3A2 -458.3313692676
3 ^3A2 -458.2984902810
Total SCF energy: -458.6362117133
Total RSTAR energy: -458.8638665203
Total CCSD energy: -458.8817783816
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5248910 | 14.28301 | 115200.258 | 96.80 |
| ^1A1 | 2 | 0.5602940 | 15.24637 | 122970.315 | 94.39 |
| ^1A1 | 3 | 0.5689530 | 15.48200 | 124870.744 | 95.42 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4933431 | 13.42455 | 108276.301 | 99.28 |
| ^3A1 | 2 | 0.5138911 | 13.98369 | 112786.051 | 99.06 |
| ^3A1 | 3 | 0.5276737 | 14.35873 | 115810.991 | 99.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3791799 | 10.31801 | 83220.361 | 96.33 |
| ^1B1 | 2 | 0.4575609 | 12.45086 | 100423.004 | 96.32 |
| ^1B1 | 3 | 0.5283041 | 14.37589 | 115949.355 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3671488 | 9.99063 | 80579.858 | 99.00 |
| ^3B1 | 2 | 0.4309956 | 11.72799 | 94592.592 | 99.10 |
| ^3B1 | 3 | 0.5089664 | 13.84968 | 111705.223 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3791799 | 10.31801 | 83220.361 | 96.33 |
| ^1B2 | 2 | 0.4575609 | 12.45086 | 100423.004 | 96.32 |
| ^1B2 | 3 | 0.5283041 | 14.37589 | 115949.355 | 96.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3671488 | 9.99063 | 80579.858 | 99.00 |
| ^3B2 | 2 | 0.4309956 | 11.72799 | 94592.592 | 99.10 |
| ^3B2 | 3 | 0.5089664 | 13.84968 | 111705.223 | 98.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5248911 | 14.28301 | 115200.288 | 96.18 |
| ^1A2 | 2 | 0.5284512 | 14.37989 | 115981.637 | 96.38 |
| ^1A2 | 3 | 0.5876609 | 15.99107 | 128976.656 | 96.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5138912 | 13.98369 | 112786.091 | 99.06 |
| ^3A2 | 2 | 0.5291356 | 14.39851 | 116131.850 | 98.88 |
| ^3A2 | 3 | 0.5616698 | 15.28381 | 123272.272 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.3568873811
2 ^1A1 -458.3214843944
3 ^1A1 -458.3128254044
1 ^3A1 -458.3884352513
2 ^3A1 -458.3678873149
3 ^3A1 -458.3541046781
1 ^1B1 -458.5025985138
2 ^1B1 -458.4242175038
3 ^1B1 -458.3534742453
1 ^3B1 -458.5146295326
2 ^3B1 -458.4507828163
3 ^3B1 -458.3728119334
1 ^1B2 -458.5025985138
2 ^1B2 -458.4242175038
3 ^1B2 -458.3534742453
1 ^3B2 -458.5146295326
2 ^3B2 -458.4507828163
3 ^3B2 -458.3728119334
1 ^1A2 -458.3568872435
2 ^1A2 -458.3533271566
3 ^1A2 -458.2941174902
1 ^3A2 -458.3678871363
2 ^3A2 -458.3526427351
3 ^3A2 -458.3201085774
Total SCF energy: -458.6362117133
Total RSTAR energy: -458.8817783816
Total CC3 energy: -458.8908128915
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5231028 | 14.23435 | 114807.803 | 96.28 |
| ^1A1 | 2 | 0.5571183 | 15.15996 | 122273.343 | 92.87 |
| ^1A1 | 3 | 0.5655439 | 15.38923 | 124122.538 | 94.45 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4927929 | 13.40958 | 108155.538 | 99.16 |
| ^3A1 | 2 | 0.5125239 | 13.94649 | 112486.002 | 98.88 |
| ^3A1 | 3 | 0.5272563 | 14.34737 | 115719.390 | 99.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3771934 | 10.26395 | 82784.377 | 95.63 |
| ^1B1 | 2 | 0.4558138 | 12.40333 | 100039.570 | 95.70 |
| ^1B1 | 3 | 0.5266552 | 14.33102 | 115587.462 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3657957 | 9.95381 | 80282.867 | 98.80 |
| ^3B1 | 2 | 0.4301297 | 11.70443 | 94402.564 | 98.95 |
| ^3B1 | 3 | 0.5076608 | 13.81415 | 111418.655 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3771934 | 10.26395 | 82784.377 | 95.63 |
| ^1B2 | 2 | 0.4558138 | 12.40333 | 100039.570 | 95.70 |
| ^1B2 | 3 | 0.5266552 | 14.33102 | 115587.462 | 95.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3657957 | 9.95381 | 80282.867 | 98.80 |
| ^3B2 | 2 | 0.4301297 | 11.70443 | 94402.564 | 98.95 |
| ^3B2 | 3 | 0.5076608 | 13.81415 | 111418.655 | 98.78 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5231000 | 14.23428 | 114807.189 | 95.51 |
| ^1A2 | 2 | 0.5266555 | 14.33103 | 115587.523 | 95.69 |
| ^1A2 | 3 | 0.5868264 | 15.96836 | 128793.510 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5125243 | 13.94649 | 112486.072 | 98.88 |
| ^3A2 | 2 | 0.5276478 | 14.35803 | 115805.301 | 98.66 |
| ^3A2 | 3 | 0.5615311 | 15.28004 | 123241.834 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.3677100458
2 ^1A1 -458.3336945450
3 ^1A1 -458.3252689915
1 ^3A1 -458.3980199960
2 ^3A1 -458.3782889515
3 ^3A1 -458.3635565525
1 ^1B1 -458.5136195124
2 ^1B1 -458.4349990667
3 ^1B1 -458.3641576574
1 ^3B1 -458.5250172316
2 ^3B1 -458.4606831591
3 ^3B1 -458.3831521408
1 ^1B2 -458.5136195124
2 ^1B2 -458.4349990667
3 ^1B2 -458.3641576574
1 ^3B2 -458.5250172316
2 ^3B2 -458.4606831591
3 ^3B2 -458.3831521408
1 ^1A2 -458.3677128432
2 ^1A2 -458.3641573830
3 ^1A2 -458.3039864770
1 ^3A2 -458.3782886314
2 ^3A2 -458.3631651133
3 ^3A2 -458.3292817746
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9895.221 2494.305
Date and time (Linux) : Wed Jan 22 18:45:01 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 45 minutes 0 seconds
Total wall time used in DALTON: 41 minutes 36 seconds
Date and time (Linux) : Wed Jan 22 18:45:01 2020
Host name : nazare095.cluster
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