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BSE-PES/Data/diatomics/HCl/QZ/hcl_hcl-29.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 19:22:16 2020
Host name : nazare086.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 2.900
*******************************************************************
*********** 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 0.08123853 Isotope 1
1 : 0.00000000 0.00000000 -2.81876147 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.8187614682
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0812385318
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.306979 0.000000 1.000000 0.000000
IC 2.306979 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 219065.24 MHz ( 7.307230 cm-1)
@ Nuclear repulsion energy : 5.862068965517 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -1.43770643 -3.65428500 -12.18938271
Time used in DERHAM is 0.13 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120173 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.02 seconds
Total CPU time used in HERMIT: 2.37 seconds
Total wall time used in HERMIT: 0.61 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
-104.884279 -10.684840 -8.072463 -2.436535 -0.681612
-0.307602 -0.222224 -0.165948 -0.020646
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 19:22:16 2020
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.81 seconds
WALL time used in FORMSUP is 0.23 seconds
@ 1 -460.012275622 1.42D+00 -4.60D+02 5 2 2 0
Virial theorem: -V/T = 2.004161
@ MULPOP H 0.10; Cl -0.10;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -460.075824941 2.64D-01 -6.35D-02 5 2 2 0
Virial theorem: -V/T = 1.999618
@ MULPOP H 0.18; Cl -0.18;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -460.080404878 7.97D-02 -4.58D-03 5 2 2 0
Virial theorem: -V/T = 2.000926
@ MULPOP H 0.18; Cl -0.18;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -460.080954536 2.26D-02 -5.50D-04 5 2 2 0
Virial theorem: -V/T = 2.000540
@ MULPOP H 0.20; Cl -0.20;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -460.081054820 6.53D-03 -1.00D-04 5 2 2 0
Virial theorem: -V/T = 2.000581
@ MULPOP H 0.20; Cl -0.20;
-----------------------------------------------------------------------------
@ 6 -460.081063984 1.56D-03 -9.16D-06 5 2 2 0
Virial theorem: -V/T = 2.000587
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 7 -460.081064350 3.08D-04 -3.66D-07 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 8 -460.081064365 7.80D-05 -1.53D-08 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 9 -460.081064366 1.10D-05 -8.85D-10 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 10 -460.081064366 1.08D-06 -1.31D-11 5 2 2 0
Virial theorem: -V/T = 2.000589
@ MULPOP H 0.21; Cl -0.21;
-----------------------------------------------------------------------------
@ 11 -460.081064366 3.13D-07 1.14D-13 5 2 2 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -460.081064366396 3.13D-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 -104.85766622 -10.57874012 -8.04541556 -1.08058574 -0.57031569
0.05630732 0.23921808 0.25339188 0.36926761 0.52178017
0.65690387 0.93832893 0.99222136 1.11132818 1.44843818
1.47790042 1.49539409 1.50728959 2.08722566 2.20546061
2.24185184 2.44455206 2.53515276 3.10357293 3.38694439
2 B1 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714
1.14028917 1.43055500 1.56291388 1.69204631 1.96169851
2.31161203 2.76313176 3.92145455 4.02246457 4.17793136
4.29932243 4.49130820 4.65664988 6.01702854 6.21699923
7.10543890 8.60454348
3 B2 -8.04409136 -0.47072939 0.30129620 0.42771012 0.74136714
1.14028917 1.43055500 1.56291388 1.69204631 1.96169851
2.31161203 2.76313176 3.92145455 4.02246457 4.17793136
4.29932243 4.49130820 4.65664988 6.01702854 6.21699923
7.10543890 8.60454348
4 A2 0.52178017 1.47790042 1.50728959 2.20546061 3.94456523
3.94925584 4.01821266 4.31898524 6.30230502 8.15090404
8.71454652
E(LUMO) : 0.05630732 au (symmetry 1)
- E(HOMO) : -0.47072939 au (symmetry 2)
------------------------------------------
gap : 0.52703671 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.438 0.388
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -460.081064366396
@ Nuclear repulsion: 5.862068965517
@ Electronic energy: -465.943133331913
@ Final gradient norm: 0.000000312884
Date and time (Linux) : Wed Jan 22 19:22:17 2020
Host name : nazare086.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s 0.0000 0.0001 0.0006 -0.2294 -0.6213 -0.5823 0.1496
2 H :s -0.0000 0.0001 0.0000 0.0074 0.0205 -0.0285 -0.2288
3 H :s -0.0000 -0.0002 -0.0006 0.0631 0.0577 0.3841 2.0518
4 H :s 0.0000 -0.0002 -0.0001 0.0568 0.0962 -1.4503 -1.4513
5 H :pz 0.0000 0.0002 0.0002 0.0004 -0.0039 -0.0335 -0.0644
6 H :pz -0.0001 -0.0006 -0.0007 -0.0164 -0.0075 0.1419 0.2461
7 H :pz -0.0000 -0.0002 -0.0001 -0.0094 -0.0238 -0.0717 -0.1807
11 H :dxx 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286
12 H :dyy 0.0000 -0.0000 0.0000 -0.0012 0.0007 -0.0293 -0.1286
13 H :dzz -0.0000 -0.0001 -0.0001 -0.0036 -0.0030 -0.0327 -0.1309
14 H :fxxz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245
15 H :fyyz 0.0000 0.0001 0.0001 0.0009 -0.0004 -0.0149 -0.0245
16 H :fzzz 0.0000 0.0000 0.0001 0.0007 -0.0007 -0.0133 -0.0264
17 Cl :s -1.0002 0.0001 0.0000 -0.0001 0.0002 0.0002 -0.0051
18 Cl :s -0.0024 1.0034 -0.0015 0.0019 0.0080 0.0096 -0.0898
19 Cl :s -0.0064 0.0100 0.0081 -0.9560 0.2292 0.2527 -0.2166
20 Cl :s -0.0012 -0.0094 0.0008 -0.0200 -0.0255 -0.0888 1.6155
21 Cl :s 0.0035 0.0169 -0.0009 0.0371 0.0129 -0.4303 -1.1896
22 Cl :s 0.0015 -0.0008 -0.0021 0.0194 0.1485 1.7213 -3.1153
23 Cl :pz 0.0025 0.0052 -0.9881 -0.0031 -0.0145 0.1156 -0.1126
24 Cl :pz 0.0082 0.0281 0.0379 0.0325 0.7102 -0.0875 -0.1581
25 Cl :pz -0.0047 -0.0177 -0.0242 -0.0076 0.0002 -0.5485 0.5695
26 Cl :pz -0.0049 -0.0177 -0.0251 0.0160 0.0316 0.9078 -0.9912
27 Cl :pz -0.0018 -0.0064 -0.0080 -0.0074 -0.0398 -0.8794 0.4355
28 Cl :dxx 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247
29 Cl :dyy 0.0006 -0.0030 -0.0012 0.0009 0.0087 0.0088 0.0247
30 Cl :dzz 0.0006 -0.0001 0.0010 -0.0038 -0.0198 -0.0221 0.1001
31 Cl :dxx 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325
32 Cl :dyy 0.0000 0.0035 0.0007 -0.0033 -0.0133 -0.0263 0.2325
33 Cl :dzz -0.0000 -0.0046 -0.0057 0.0002 0.0099 0.0079 0.1587
34 Cl :dxx 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811
35 Cl :dyy 0.0001 -0.0012 -0.0002 -0.0045 -0.0067 -0.1539 0.5811
36 Cl :dzz 0.0001 -0.0009 -0.0000 -0.0062 -0.0350 -0.1336 0.7363
40 Cl :fxxz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349
41 Cl :fyyz 0.0001 0.0006 0.0009 -0.0029 -0.0066 -0.1199 0.1349
42 Cl :fzzz 0.0001 0.0004 0.0010 -0.0008 -0.0001 -0.1275 0.1254
44 Cl :g500 0.0000 -0.0014 -0.0003 0.0001 0.0029 0.0039 0.0197
45 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276
47 Cl :g500 0.0001 -0.0006 0.0003 -0.0007 -0.0015 -0.0040 0.0276
48 Cl :g500 0.0000 0.0001 0.0005 -0.0011 -0.0039 -0.0054 0.0234
Orbital 8 9 10 11 12 13 14
1 H :s -0.0428 -0.2181 -0.0000 -0.2938 -0.3590 -0.9772 -2.2201
2 H :s -0.0949 -0.0184 -0.0000 -0.1879 0.0371 0.0890 -1.4010
3 H :s 0.9200 0.1340 0.0000 1.9538 -1.1320 -2.1447 7.0233
4 H :s -0.9762 2.7682 0.0000 -0.5372 0.3303 -2.0362 0.1273
5 H :pz 0.0157 0.1706 0.0000 -0.4979 -0.0849 -0.5833 0.2608
6 H :pz -0.0428 -0.5735 -0.0000 1.8317 0.3316 2.1423 -0.9660
7 H :pz 0.1818 0.6858 0.0000 -1.0014 -1.0031 -3.5742 1.4849
8 H :dxx -0.0020 0.0043 0.0009 -0.0057 -0.0061 -0.0147 -0.0218
9 H :dyy -0.0020 0.0043 -0.0009 -0.0057 -0.0061 -0.0147 -0.0218
10 H :dzz -0.0041 0.0001 0.0000 -0.0085 0.0024 0.0073 -0.0342
11 H :dxx -0.0472 0.0012 -0.0062 -0.1019 -0.0049 -0.0032 -0.5369
12 H :dyy -0.0472 0.0012 0.0062 -0.1019 -0.0049 -0.0032 -0.5369
13 H :dzz -0.0446 0.0379 -0.0000 -0.0798 -0.0703 -0.2398 -0.4534
14 H :fxxz 0.0068 0.0678 0.0008 -0.1795 -0.0336 -0.2164 0.0962
15 H :fyyz 0.0068 0.0678 -0.0008 -0.1795 -0.0336 -0.2164 0.0962
16 H :fzzz 0.0031 0.0573 0.0000 -0.1894 -0.0336 -0.2227 0.0918
17 Cl :s 0.0116 -0.0068 0.0000 -0.0035 -0.0296 0.0112 -0.0039
18 Cl :s 0.1939 -0.1180 0.0000 -0.0660 -0.5656 0.2178 -0.0733
19 Cl :s 0.2478 -0.1173 0.0000 -0.1805 -2.1253 0.8854 -0.2186
20 Cl :s -3.9613 2.6443 -0.0000 1.4700 11.1133 -5.2236 1.5915
21 Cl :s 1.8005 0.2640 0.0000 -1.0801 -12.3909 4.4690 -2.2617
22 Cl :s 10.4460 -11.0284 0.0000 -2.7105 -14.0329 12.5173 -2.5599
23 Cl :pz -0.4165 -0.8662 -0.0000 -0.4940 0.3491 0.1025 -0.9221
24 Cl :pz -1.6734 -3.4767 -0.0000 -1.7351 0.8742 -0.0869 -2.9415
25 Cl :pz 2.1030 3.9431 -0.0000 2.3356 -2.5811 -1.5114 5.2486
26 Cl :pz -3.8001 -6.5339 0.0000 -4.1209 5.1880 2.7222 -9.1281
27 Cl :pz 1.2508 3.9489 0.0000 1.3878 -0.8102 -2.2644 2.2311
28 Cl :dxx -0.1161 0.0621 -0.0682 0.0857 0.2918 -0.1396 0.0706
29 Cl :dyy -0.1161 0.0621 0.0682 0.0857 0.2918 -0.1396 0.0706
30 Cl :dzz -0.1001 0.0919 0.0000 -0.0483 0.2697 -0.0337 -0.0202
31 Cl :dxx -0.5204 0.3781 -0.0530 0.1972 1.4881 -0.6969 0.1477
32 Cl :dyy -0.5204 0.3781 0.0530 0.1972 1.4881 -0.6969 0.1477
33 Cl :dzz -0.5551 0.3158 -0.0000 0.1698 1.5294 -0.8887 0.3398
34 Cl :dxx -1.7862 1.6107 -0.4864 0.8174 3.4483 -2.3788 0.4079
35 Cl :dyy -1.7862 1.6107 0.4864 0.8174 3.4483 -2.3788 0.4079
36 Cl :dzz -1.8785 1.2584 -0.0000 0.0118 4.1038 -0.5502 0.0562
37 Cl :fxxz 0.0169 0.0230 -0.0002 0.0115 -0.0316 -0.0323 0.0452
38 Cl :fyyz 0.0169 0.0230 0.0002 0.0115 -0.0316 -0.0323 0.0452
39 Cl :fzzz 0.0096 0.0081 -0.0000 0.0111 -0.0196 -0.0030 0.0283
40 Cl :fxxz 0.4958 0.8438 0.0046 0.5213 -0.7173 -0.4541 1.2453
41 Cl :fyyz 0.4958 0.8438 -0.0046 0.5213 -0.7173 -0.4541 1.2453
42 Cl :fzzz 0.5155 0.9068 0.0000 0.5508 -0.7945 -0.6600 1.4204
43 Cl :g500 -0.0317 0.0154 0.0084 0.0107 0.0838 -0.0331 0.0242
44 Cl :g500 -0.0634 0.0308 -0.0000 0.0214 0.1676 -0.0662 0.0484
45 Cl :g500 -0.0584 0.0473 0.0071 0.0306 0.1481 -0.0669 0.0063
46 Cl :g500 -0.0317 0.0154 -0.0084 0.0107 0.0838 -0.0331 0.0242
47 Cl :g500 -0.0584 0.0473 -0.0071 0.0306 0.1481 -0.0669 0.0063
48 Cl :g500 -0.0257 0.0293 0.0000 0.0118 0.0721 -0.0119 -0.0118
Orbital 15
1 H :s 0.2200
2 H :s 0.6245
3 H :s -2.9957
4 H :s 0.6228
5 H :pz -0.7569
6 H :pz 3.0513
7 H :pz -2.1065
11 H :dxx 0.1581
12 H :dyy 0.1581
13 H :dzz 0.1061
14 H :fxxz -0.2598
15 H :fyyz -0.2598
16 H :fzzz -0.3113
18 Cl :s -0.1500
19 Cl :s -0.5710
20 Cl :s 3.5349
21 Cl :s -2.9134
22 Cl :s -5.5803
23 Cl :pz -2.5632
24 Cl :pz -8.4223
25 Cl :pz 12.6914
26 Cl :pz -22.4603
27 Cl :pz 3.9859
28 Cl :dxx -0.1049
29 Cl :dyy -0.1049
30 Cl :dzz 0.4846
31 Cl :dxx 0.8003
32 Cl :dyy 0.8003
33 Cl :dzz -0.2513
34 Cl :dxx 1.4897
35 Cl :dyy 1.4897
36 Cl :dzz 1.3112
37 Cl :fxxz 0.0755
38 Cl :fyyz 0.0755
39 Cl :fzzz 0.0542
40 Cl :fxxz 2.8397
41 Cl :fyyz 2.8397
42 Cl :fzzz 2.9709
43 Cl :g500 -0.0349
44 Cl :g500 -0.0697
45 Cl :g500 0.1258
46 Cl :g500 -0.0349
47 Cl :g500 0.1258
48 Cl :g500 0.1565
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039
2 H :px -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908
3 H :px -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150
4 H :dxz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151
5 H :dxz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331
6 H :fxxx 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
7 H :fxyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
8 H :fxzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378
9 Cl :px -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428
10 Cl :px -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329
11 Cl :px 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190
12 Cl :px 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392
13 Cl :px 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675
14 Cl :dxz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370
15 Cl :dxz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006
16 Cl :dxz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417
17 Cl :fxxx -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
18 Cl :fxyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
19 Cl :fxzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138
20 Cl :fxxx -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
21 Cl :fxyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
22 Cl :fxzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438
23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404
Orbital 8 9 10 11 12
1 H :px -0.0000 0.7015 -2.1354 -0.1442 0.1704
2 H :px 0.0000 -2.7016 8.1325 0.5420 -0.6353
3 H :px -0.0000 1.2505 -1.5709 -0.1932 1.1018
4 H :dxz -0.0000 0.0079 0.0160 0.0087 -0.1451
5 H :dxz 0.0000 -0.0216 -0.1254 -0.0504 1.4447
6 H :fxxx -0.0009 0.2606 -0.8118 -0.0555 0.0653
7 H :fxyy 0.0028 0.2606 -0.8118 -0.0555 0.0653
8 H :fxzz -0.0000 0.2879 -0.7982 -0.0503 0.0593
9 Cl :px 0.0000 -0.0144 -0.3026 1.0025 -0.3059
10 Cl :px 0.0000 0.0064 -1.0521 4.6559 -0.9704
11 Cl :px -0.0000 -0.1521 1.6261 -11.4002 0.5162
12 Cl :px -0.0000 0.6394 -2.9275 30.8075 0.6673
13 Cl :px -0.0000 -0.3315 0.6801 -2.7033 0.0944
14 Cl :dxz -0.0000 -0.5571 0.1364 0.0224 0.1676
15 Cl :dxz 0.0000 0.9262 -0.1691 -0.0522 -0.2247
16 Cl :dxz -0.0000 1.0004 -0.1349 -0.0870 0.8972
17 Cl :fxxx 0.0216 -0.0162 0.0027 -0.1837 -0.0261
18 Cl :fxyy -0.0649 -0.0162 0.0027 -0.1837 -0.0261
19 Cl :fxzz 0.0000 0.0415 0.0433 -0.1810 0.0557
20 Cl :fxxx -0.2167 0.0544 0.4888 -4.2050 0.0231
21 Cl :fxyy 0.6501 0.0544 0.4888 -4.2050 0.0231
22 Cl :fxzz -0.0000 -0.6597 0.0675 -4.1602 -0.7279
23 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389
24 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389
25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0000 -0.0045 0.0307 -0.4441 -0.6713 -0.1187 0.6039
2 H :py -0.0001 0.0067 -0.1073 1.5958 2.4627 0.4589 -2.2908
3 H :py -0.0001 -0.0209 0.0644 -0.9316 -1.7026 -0.1876 0.3150
4 H :dyz 0.0000 -0.0004 -0.0005 -0.0021 0.0040 0.0006 0.0151
5 H :dyz -0.0000 -0.0034 -0.0079 0.0066 -0.0240 0.0241 -0.1331
6 H :fxxy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
7 H :fyyy 0.0000 -0.0012 0.0112 -0.1658 -0.2499 -0.0450 0.2306
8 H :fyzz 0.0000 -0.0016 0.0120 -0.1673 -0.2550 -0.0489 0.2378
9 Cl :py -1.0012 0.0072 -1.2382 -0.1035 -0.0473 3.2934 0.2428
10 Cl :py -0.0003 -0.9503 -4.7574 -0.3377 -0.1187 10.5684 0.8329
11 Cl :py 0.0036 -0.0266 5.3718 0.4391 0.2996 -15.8997 -1.0190
12 Cl :py 0.0024 0.0247 -8.4949 -0.6561 -0.6045 26.2214 1.4392
13 Cl :py 0.0004 -0.0347 3.2721 0.5054 0.5796 -4.8435 -0.3675
14 Cl :dyz 0.0029 0.0035 -0.0023 0.1215 -0.1175 -0.0200 0.7370
15 Cl :dyz -0.0082 -0.0023 -0.0098 0.0007 -0.0694 0.0307 -1.3006
16 Cl :dyz 0.0001 0.0080 -0.0374 0.5219 -1.0552 -0.0226 -0.9417
17 Cl :fxxy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
18 Cl :fyyy -0.0003 0.0008 0.0168 0.0029 0.0046 -0.0662 -0.0060
19 Cl :fyzz -0.0006 -0.0006 0.0151 -0.0070 -0.0081 -0.0669 0.0138
20 Cl :fxxy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
21 Cl :fyyy -0.0002 -0.0031 1.1463 0.0858 0.0752 -3.6039 -0.1447
22 Cl :fyzz -0.0001 -0.0078 1.1491 0.1013 0.0998 -3.6140 -0.4438
23 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
24 Cl :g500 0.0008 0.0004 0.0021 -0.0011 0.0139 -0.0064 0.2469
25 Cl :g500 0.0008 0.0006 0.0012 0.0042 0.0109 -0.0045 0.2404
Orbital 8 9 10 11 12
1 H :py -0.0000 0.7015 -2.1354 -0.1442 0.1704
2 H :py -0.0000 -2.7016 8.1325 0.5420 -0.6353
3 H :py -0.0000 1.2505 -1.5709 -0.1932 1.1018
4 H :dyz 0.0000 0.0079 0.0160 0.0087 -0.1451
5 H :dyz 0.0000 -0.0216 -0.1254 -0.0504 1.4447
6 H :fxxy 0.0028 0.2606 -0.8118 -0.0555 0.0653
7 H :fyyy -0.0009 0.2606 -0.8118 -0.0555 0.0653
8 H :fyzz 0.0000 0.2879 -0.7982 -0.0503 0.0593
9 Cl :py 0.0000 -0.0144 -0.3026 1.0025 -0.3059
10 Cl :py 0.0000 0.0064 -1.0521 4.6559 -0.9704
11 Cl :py -0.0000 -0.1521 1.6261 -11.4002 0.5162
12 Cl :py -0.0000 0.6394 -2.9275 30.8075 0.6673
13 Cl :py -0.0000 -0.3315 0.6801 -2.7033 0.0944
14 Cl :dyz -0.0000 -0.5571 0.1364 0.0224 0.1676
15 Cl :dyz 0.0000 0.9262 -0.1691 -0.0522 -0.2247
16 Cl :dyz -0.0000 1.0004 -0.1349 -0.0870 0.8972
17 Cl :fxxy -0.0649 -0.0162 0.0027 -0.1837 -0.0261
18 Cl :fyyy 0.0216 -0.0162 0.0027 -0.1837 -0.0261
19 Cl :fyzz 0.0000 0.0415 0.0433 -0.1810 0.0557
20 Cl :fxxy 0.6501 0.0544 0.4888 -4.2050 0.0231
21 Cl :fyyy -0.2167 0.0544 0.4888 -4.2050 0.0231
22 Cl :fyzz 0.0000 -0.6597 0.0675 -4.1602 -0.7279
23 Cl :g500 -0.0020 -0.1775 0.0353 0.0088 0.0389
24 Cl :g500 0.0007 -0.1775 0.0353 0.0088 0.0389
25 Cl :g500 -0.0000 -0.1786 0.0200 0.0092 -0.0130
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy -0.0019 -0.0115 0.0364 -0.1374 -0.0000 0.0200 -0.0024
2 H :dxy 0.0125 0.0706 -0.2487 1.0785 0.0000 -0.2103 0.0826
3 H :fxyz -0.0015 -0.0075 0.0027 -0.0087 0.0000 0.1506 -0.0208
4 Cl :dxy 0.1365 -0.9101 -0.1639 0.0563 0.0000 -0.1348 -0.3577
5 Cl :dxy 0.1061 1.5859 0.3020 -0.1107 -0.0000 -0.7498 -2.3564
6 Cl :dxy 0.9728 0.9908 0.2361 -0.2415 0.0000 -0.1545 -0.5999
7 Cl :fxyz 0.0005 0.0192 -0.0941 -0.0238 0.0000 -0.1837 0.1012
8 Cl :fxyz -0.0093 -0.1553 0.9563 0.4998 -0.0000 0.0626 -0.0335
9 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 -0.2887 0.0300 0.4426
10 Cl :g500 -0.0168 -0.2941 -0.0555 0.0156 0.2887 0.0300 0.4426
11 Cl :g500 -0.0142 -0.2958 -0.0603 0.0687 0.0000 0.7245 0.2061
Orbital 8 9 10
1 H :dxy 0.0031 0.0637 -1.2370
2 H :dxy -0.1604 0.0973 0.6662
3 H :fxyz 0.0261 1.0130 0.0902
4 Cl :dxy 0.0160 0.1065 -0.0840
5 Cl :dxy 0.0664 -0.2041 0.2916
6 Cl :dxy 0.0504 -0.0304 -0.0901
7 Cl :fxyz 1.2555 -0.0638 -0.0540
8 Cl :fxyz -0.7331 0.2038 0.1347
9 Cl :g500 -0.0325 0.0468 -0.0172
10 Cl :g500 -0.0325 0.0468 -0.0172
11 Cl :g500 0.0977 -0.1970 -0.0811
Total CPU time used in SIRIUS : 1.51 seconds
Total wall time used in SIRIUS : 0.40 seconds
Date and time (Linux) : Wed Jan 22 19:22:17 2020
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster MP2 energy : -460.4388385342829224
Iter. 1: Coupled cluster CC2 energy : -460.4387963781183544
Iter. 2: Coupled cluster CC2 energy : -460.4402886994386677
Iter. 3: Coupled cluster CC2 energy : -460.4404347901179904
Iter. 4: Coupled cluster CC2 energy : -460.4403901272409030
Iter. 5: Coupled cluster CC2 energy : -460.4403913458541524
Iter. 6: Coupled cluster CC2 energy : -460.4403930979906931
Iter. 7: Coupled cluster CC2 energy : -460.4403926464160577
Iter. 8: Coupled cluster CC2 energy : -460.4403925845116419
Iter. 9: Coupled cluster CC2 energy : -460.4403926102638138
Iter. 10: Coupled cluster CC2 energy : -460.4403926117427091
CC2 energy converged to within 0.10D-07 is -460.440392611743
Final 2-norm of the CC vector function: 1.90133232D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0810643664
Total MP2 energy: -460.4388385343
Total CC2 energy: -460.4403926117
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3877153852 10.5502723105
2 0.5026439511 13.6776376742
3 0.5377201161 14.6321086775
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.052677226554010
@@ 1 2 -459.937748660640807
@@ 1 3 -459.902672495611114
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9070 %
Double Excitation Contribution : 3.0930 %
||T1||/||T2|| : 5.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.934050 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.051298 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.039852 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.038982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.196883
Printed all double excitations greater than 0.035174
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0547 %
Double Excitation Contribution : 2.9453 %
||T1||/||T2|| : 5.7404
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.677967 |
| 3 3 | 1 2 | 285 | | -0.677967 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.037330 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.037330 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047041 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.197033
Printed all double excitations greater than 0.034324
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3578 %
Double Excitation Contribution : 3.6422 %
||T1||/||T2|| : 5.1435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | -0.197617 |
| 1 1 | 2 5 | 174 | | -0.635862 |
| 1 1 | 3 5 | 175 | | 0.350481 |
| 2 2 | 1 2 | 239 | | 0.383841 |
| 2 2 | 2 2 | 240 | | -0.213699 |
| 3 3 | 1 2 | 285 | | 0.383841 |
| 3 3 | 2 2 | 286 | | -0.213699 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.044318 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.044318 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.043027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196324
Printed all double excitations greater than 0.038169
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.173
Start vector guessed from diagonal
... selected element no.239
Start vector guessed from diagonal
... selected element no.285
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2557557237 6.9594672606
2 0.4691063090 12.7650320099
3 0.4888014144 13.3009630892
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.184636888074522
@@ 1 2 -459.971286302728004
@@ 1 3 -459.951591197356379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4461 %
Double Excitation Contribution (+/-): 0.1525 % / 0.4014 %
||T1||/||T2|| : 13.3995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.909909 |
| 1 1 | 2 5 | 174 | | -0.322771 |
| 1 1 | 4 5 | 176 | | 0.221849 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.017033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014885
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1790 %
Double Excitation Contribution (+/-): 0.3161 % / 0.5049 %
||T1||/||T2|| : 10.9912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.658152 |
| 2 2 | 2 2 | 240 | | -0.211058 |
| 3 3 | 1 2 | 285 | | 0.658152 |
| 3 3 | 2 2 | 286 | | -0.211058 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.019122 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.019122 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018122
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0272 %
Double Excitation Contribution (+/-): 0.2703 % / 0.7025 %
||T1||/||T2|| : 10.0893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.668173 |
| 2 2 | 2 2 | 240 | | 0.204639 |
| 3 3 | 1 2 | 285 | | 0.668173 |
| 3 3 | 2 2 | 286 | | -0.204639 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.034944 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.019726
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212530787 6.0206025326
2 0.4261362654 11.5957576447
3 0.4683158517 12.7435225709
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.219139533025213
@@ 2 2 -460.014256346302602
@@ 2 3 -459.972076760090829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8160 %
Double Excitation Contribution : 4.1840 %
||T1||/||T2|| : 4.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.937747 |
| 1 2 | 2 2 | 160 | | -0.214352 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.094917 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.046373 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.046260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9196 %
Double Excitation Contribution : 4.0804 %
||T1||/||T2|| : 4.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.906017 |
| 1 2 | 3 2 | 161 | | -0.280358 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.049879 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.074396 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2987 %
Double Excitation Contribution : 3.7013 %
||T1||/||T2|| : 5.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.260355 |
| 1 2 | 3 2 | 161 | | 0.935669 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.039318 |
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.039240 |
| 2 2 1 2 | 12 7 1 1 | 12 222 | 49295 | -0.038919 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.071435 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.054437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038478
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.159
Start vector guessed from diagonal
... selected element no.160
Start vector guessed from diagonal
... selected element no.161
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2008296964 5.4648540300
2 0.4089327290 11.1276256050
3 0.4594272864 12.5016524058
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.239562915326246
@@ 2 2 -460.031459882736385
@@ 2 3 -459.980965325377269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9270 %
Double Excitation Contribution (+/-): 0.2265 % / 0.8465 %
||T1||/||T2|| : 9.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.940110 |
| 1 2 | 2 2 | 160 | | -0.248901 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039494 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.021344 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8358 %
Double Excitation Contribution (+/-): 0.3438 % / 0.8204 %
||T1||/||T2|| : 9.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.206264 |
| 1 2 | 2 2 | 160 | | 0.884718 |
| 1 2 | 3 2 | 161 | | -0.349321 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.023652 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.032032 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.034189 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.023234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.3646 % / 0.8628 %
||T1||/||T2|| : 8.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.317401 |
| 1 2 | 3 2 | 161 | | 0.923067 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.030217 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.025411 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2212530787 6.0206025326
2 0.4261362654 11.5957576447
3 0.4683158517 12.7435225709
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.219139533025270
@@ 3 2 -460.014256346302602
@@ 3 3 -459.972076760090886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8160 %
Double Excitation Contribution : 4.1840 %
||T1||/||T2|| : 4.7854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.937747 |
| 1 3 | 2 2 | 182 | | -0.214352 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.046260 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.094917 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.046373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9196 %
Double Excitation Contribution : 4.0804 %
||T1||/||T2|| : 4.8484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.906017 |
| 1 3 | 3 2 | 183 | | -0.280358 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.049879 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072740 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.074396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2987 %
Double Excitation Contribution : 3.7013 %
||T1||/||T2|| : 5.1007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.260355 |
| 1 3 | 3 2 | 183 | | 0.935669 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.039240 |
| 3 2 1 2 | 7 14 4 2 | 76 252 | 56049 | -0.038919 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.039318 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.054437 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.071435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196264
Printed all double excitations greater than 0.038478
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.181
Start vector guessed from diagonal
... selected element no.182
Start vector guessed from diagonal
... selected element no.183
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2008296964 5.4648540300
2 0.4089327290 11.1276256050
3 0.4594272864 12.5016524058
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.239562915326303
@@ 3 2 -460.031459882736442
@@ 3 3 -459.980965325377326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9270 %
Double Excitation Contribution (+/-): 0.2265 % / 0.8465 %
||T1||/||T2|| : 9.6019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.940110 |
| 1 3 | 2 2 | 182 | | -0.248901 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025044 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039494 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.021344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198924
Printed all double excitations greater than 0.020717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8358 %
Double Excitation Contribution (+/-): 0.3438 % / 0.8204 %
||T1||/||T2|| : 9.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.206264 |
| 1 3 | 2 2 | 182 | | 0.884718 |
| 1 3 | 3 2 | 183 | | -0.349321 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.023652 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.023234 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.032032 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.034189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.198832
Printed all double excitations greater than 0.021580
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7726 %
Double Excitation Contribution (+/-): 0.3646 % / 0.8628 %
||T1||/||T2|| : 8.9706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.317401 |
| 1 3 | 3 2 | 183 | | 0.923067 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.025411 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026604 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.030217 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198769
Printed all double excitations greater than 0.022158
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5026438169 13.6776340217
2 0.5050651948 13.7435230666
3 0.5492781848 14.9466197257
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.937748794870458
@@ 4 2 -459.935327416950997
@@ 4 3 -459.891114426907848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5614 %
Double Excitation Contribution : 3.4386 %
||T1||/||T2|| : 5.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.676244 |
| 3 2 | 1 2 | 79 | | 0.676239 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.037228 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050186 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043655 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.037229 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043655 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.196531
Printed all double excitations greater than 0.037087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7058 %
Double Excitation Contribution : 3.2942 %
||T1||/||T2|| : 5.4182
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.668949 |
| 3 2 | 1 2 | 79 | | 0.668952 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.037269 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041022 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041021 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.037269 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041021 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.196678
Printed all double excitations greater than 0.036300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8988 %
Double Excitation Contribution : 3.1012 %
||T1||/||T2|| : 5.5898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.663477 |
| 3 2 | 2 2 | 80 | | -0.663494 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008709 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007700 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008709 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010143 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.007445 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008340 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007699 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010143 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.007445 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008340 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.009640 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.010181 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.027859 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.011931 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.011720 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027858 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011720 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.014171 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014171 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.009097 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027858 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011720 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014171 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.009640 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.009097 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.010180 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.027858 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.011930 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.011720 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.014171 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.015943 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009028 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | 0.007343 |
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007133 |
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007133 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.015943 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.015943 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.015943 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009028 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.007342 |
| 1 1 3 2 | 34 27 1 2 | 171 185 | 41203 | -0.007133 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009028 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009027 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007342 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | -0.007342 |
| 1 1 3 2 | 26 35 1 2 | 163 193 | 42979 | 0.007133 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007998 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.008768 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.031962 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.016336 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009799 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.017409 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008623 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.009557 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.007998 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.023730 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012423 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009535 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | -0.008144 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.010511 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.007937 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009279 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011366 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.008440 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.014591 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007285 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.012926 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.031096 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009254 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.015364 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011366 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.008090 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008312 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.014591 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007285 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007998 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.012926 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.007105 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.012187 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010003 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014591 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.008268 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.007285 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021944 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009254 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013117 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011366 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011366 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.008768 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.012926 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.007105 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.012926 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.007285 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.031960 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.016335 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009799 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017409 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008622 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.009557 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.007998 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.015364 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011366 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.023730 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012422 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009534 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011366 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011366 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.008440 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021944 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009254 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.008090 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008311 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.012186 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010003 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014591 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.008268 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013116 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011366 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.031096 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009254 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | 0.008144 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.010511 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.007937 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196874
Printed all double excitations greater than 0.007044
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.125
Start vector guessed from diagonal
... selected element no. 79
Start vector guessed from diagonal
... selected element no.126
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4888005091 13.3009384546
2 0.5064714469 13.7817891328
3 0.5275885732 14.3564153701
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.951592102661664
@@ 4 2 -459.933921164849039
@@ 4 3 -459.912804038543698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0272 %
Double Excitation Contribution (+/-): 0.2703 % / 0.7025 %
||T1||/||T2|| : 10.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.668168 |
| 2 3 | 2 2 | 126 | | -0.204650 |
| 3 2 | 1 2 | 79 | | 0.668171 |
| 3 2 | 2 2 | 80 | | -0.204656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.008492 |
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.004258 |
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.004412 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004974 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004974 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.008492 |
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.004258 |
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.004412 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004161 |
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.004706 |
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.010827 |
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.005552 |
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.004441 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.007669 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.012663 |
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.006726 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.004073 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | (-) 20899 | 0.004185 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.004926 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.007670 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.012663 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.004073 |
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.006726 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004161 |
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.004706 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | (-) 40457 | -0.004184 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.004926 |
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.010827 |
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.005552 |
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.004441 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004683 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.005931 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.007761 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004682 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.004119 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005117 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.007165 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.005932 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.009207 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.007761 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.004991 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.004119 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.014924 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.018224 |
| 4 1 1 1 | 1 36 2 4 | 12 165 | (+) 73849 | 0.004871 |
| 4 1 1 1 | 1 36 2 4 | 12 165 | (-) 73849 | -0.004051 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008583 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009125 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.008310 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.010669 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | -0.004511 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.004868 |
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | 0.003963 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.005029 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.010003 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008887 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.004960 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004001 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.004201 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005696 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007318 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004713 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004007 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019064 |
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.009409 |
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.004364 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | -0.004195 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.008355 |
| 2 1 3 1 | 15 35 1 4 | 116 164 | (+) 73806 | -0.004357 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005720 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005882 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (+) 73808 | -0.004655 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.005080 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.005951 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.006923 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.005408 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004680 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015881 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.010619 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008678 |
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.005095 |
| 2 1 3 1 | 7 36 2 4 | 131 165 | (+) 73968 | -0.004556 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.014925 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.018226 |
| 4 2 1 2 | 11 23 2 2 | 22 261 | (+) 87971 | 0.004871 |
| 4 2 1 2 | 11 23 2 2 | 22 261 | (-) 87971 | -0.004051 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008583 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009124 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.008310 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.010668 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | -0.004511 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.004868 |
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | 0.003963 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015881 |
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008678 |
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.005095 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | -0.004195 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.008354 |
| 2 2 3 2 | 2 22 2 2 | 126 260 | (+) 87928 | -0.004356 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005720 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005882 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (+) 87930 | -0.004655 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.005080 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.005951 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.006923 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.005408 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004681 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019064 |
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.009409 |
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.004364 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.005030 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.010003 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008886 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.004960 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004001 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.004201 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005696 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007317 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004713 |
| 4 3 1 3 | 11 17 4 1 | 44 278 | (+) 90492 | 0.004556 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004007 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.010619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199025
Printed all double excitations greater than 0.003945
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.2863 % / 0.8246 %
||T1||/||T2|| : 9.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.679126 |
| 3 2 | 1 2 | 79 | | -0.679125 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024165 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9610
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1435 %
Double Excitation Contribution (+/-): 0.2314 % / 0.6251 %
||T1||/||T2|| : 10.7589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.201159 |
| 2 3 | 2 2 | 126 | | 0.657908 |
| 3 2 | 1 2 | 79 | | 0.201172 |
| 3 2 | 2 2 | 80 | | 0.657926 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004200 |
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004076 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004201 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004936 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004042 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004076 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004936 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004042 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.003870 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.003789 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.008688 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.005108 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005889 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.012992 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005694 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005142 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004516 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006463 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004778 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.003869 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005889 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.012992 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005694 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006463 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005142 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004778 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.003789 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.008687 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004516 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.005108 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | -0.003943 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.004672 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004459 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.008266 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | 0.003942 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.007477 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.008267 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005065 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004436 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.003768 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004459 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005092 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004436 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003768 |
| 1 1 3 2 | 23 35 1 2 | 160 193 | (+) 42976 | 0.003782 |
| 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | -0.003779 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.004671 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003775 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004539 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015859 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.014661 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007641 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007543 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004715 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007596 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008145 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004179 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004579 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.003925 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006404 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010740 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.004083 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005616 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004313 |
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003954 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.003940 |
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003711 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003920 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006479 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014601 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006869 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004109 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004067 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004058 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005756 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007649 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005814 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.004796 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006274 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007178 |
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.003984 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010521 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003810 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004280 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006319 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005615 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003775 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004539 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005754 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006476 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015861 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.014664 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007640 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007543 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004715 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007595 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008144 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004179 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004579 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.003925 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006869 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004109 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006401 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010736 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.004082 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005614 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004313 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007649 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010520 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003810 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004068 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004059 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005812 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.004796 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006273 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007177 |
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.003984 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006319 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005615 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014600 |
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003954 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.003939 |
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004279 |
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003711 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.199142
Printed all double excitations greater than 0.003702
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4403926117427091
Iter. 1: Coupled cluster CCSD energy : -460.4493649182697368
Iter. 2: Coupled cluster CCSD energy : -460.4549610601239920
Iter. 3: Coupled cluster CCSD energy : -460.4549208820940294
Iter. 4: Coupled cluster CCSD energy : -460.4548990110049544
Iter. 5: Coupled cluster CCSD energy : -460.4549169694105331
Iter. 6: Coupled cluster CCSD energy : -460.4549185083904490
Iter. 7: Coupled cluster CCSD energy : -460.4549178202236703
Iter. 8: Coupled cluster CCSD energy : -460.4549181648139893
Iter. 9: Coupled cluster CCSD energy : -460.4549181287128476
Iter. 10: Coupled cluster CCSD energy : -460.4549181007251946
Iter. 11: Coupled cluster CCSD energy : -460.4549181011108772
CCSD energy converged to within 0.10D-07 is -460.454918101111
Final 2-norm of the CC vector function: 3.60600706D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.4403926117
Total CCSD energy: -460.4549181011
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3855257100 10.4906882184
2 0.4996902939 13.5972645746
3 0.5359374928 14.5836010278
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.069392391082260
@@ 1 2 -459.955227807162373
@@ 1 3 -459.918980608359504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2596 %
Double Excitation Contribution : 4.7404 %
||T1||/||T2|| : 4.4828
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.919932 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.080501 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.044713 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.048313 |
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.043695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.195202
Printed all double excitations greater than 0.043545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0674 %
Double Excitation Contribution : 3.9326 %
||T1||/||T2|| : 4.9425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.673064 |
| 3 3 | 1 2 | 285 | | -0.673064 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040566 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.040566 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050737 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.050737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.196028
Printed all double excitations greater than 0.039662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0144 %
Double Excitation Contribution : 4.9856 %
||T1||/||T2|| : 4.3655
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | -0.198678 |
| 1 1 | 2 5 | 174 | | -0.665130 |
| 1 1 | 3 5 | 175 | | 0.362398 |
| 2 2 | 1 2 | 239 | | 0.339863 |
| 2 2 | 2 2 | 240 | | -0.217711 |
| 3 3 | 1 2 | 285 | | 0.339863 |
| 3 3 | 2 2 | 286 | | -0.217711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.050077 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.045617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.194951
Printed all double excitations greater than 0.044657
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2539576414 6.9105389524
2 0.4670614661 12.7093890029
3 0.4864090681 13.2358640351
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.200960459738837
@@ 1 2 -459.987856635040430
@@ 1 3 -459.968509033015607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2620 %
Double Excitation Contribution (+/-): 0.1561 % / 0.5820 %
||T1||/||T2|| : 11.5974
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.907919 |
| 1 1 | 2 5 | 174 | | -0.325196 |
| 1 1 | 4 5 | 176 | | 0.223281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.020688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.017182
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0007 %
Double Excitation Contribution (+/-): 0.3176 % / 0.6817 %
||T1||/||T2|| : 9.9535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.650921 |
| 2 2 | 2 2 | 240 | | -0.230444 |
| 3 3 | 1 2 | 285 | | 0.650921 |
| 3 3 | 2 2 | 286 | | -0.230444 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.022268 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.022268 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8340 %
Double Excitation Contribution (+/-): 0.2341 % / 0.9318 %
||T1||/||T2|| : 9.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.664415 |
| 2 2 | 2 2 | 240 | | 0.213431 |
| 3 3 | 1 2 | 285 | | 0.664415 |
| 3 3 | 2 2 | 286 | | -0.213431 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.021596
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159177158 5.8754199222
2 0.4248556595 11.5609105844
3 0.4678581267 12.7310672404
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.239000385318832
@@ 2 2 -460.030062441613211
@@ 2 3 -459.987059974448755
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0363 %
Double Excitation Contribution : 6.9637 %
||T1||/||T2|| : 3.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.919087 |
| 1 2 | 2 2 | 160 | | -0.226816 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | -0.053558 |
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.140865 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.068063 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.055080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8974 %
Double Excitation Contribution : 5.1026 %
||T1||/||T2|| : 4.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.210496 |
| 1 2 | 2 2 | 160 | | 0.882101 |
| 1 2 | 3 2 | 161 | | -0.320590 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.083156 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.072428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5787 %
Double Excitation Contribution : 4.4213 %
||T1||/||T2|| : 4.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.293620 |
| 1 2 | 3 2 | 161 | | 0.918494 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.073708 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042054
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1975157391 5.3746766647
2 0.4076060305 11.0915243017
3 0.4593624271 12.4998874946
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.257402361989591
@@ 2 2 -460.047312070629062
@@ 2 3 -459.995555674043089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3977 %
Double Excitation Contribution (+/-): 0.1779 % / 1.4244 %
||T1||/||T2|| : 7.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.933588 |
| 1 2 | 2 2 | 160 | | -0.259941 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.060044 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.032577 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.026041 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6633 %
Double Excitation Contribution (+/-): 0.2820 % / 1.0548 %
||T1||/||T2|| : 8.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.216240 |
| 1 2 | 2 2 | 160 | | 0.866231 |
| 1 2 | 3 2 | 161 | | -0.383558 |
+-----------------------------------------------------------------------------+
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.026414 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.041406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6677 %
Double Excitation Contribution (+/-): 0.2868 % / 1.0456 %
||T1||/||T2|| : 8.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.345506 |
| 1 2 | 3 2 | 161 | | 0.907956 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.025148 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031428 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.026082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023085
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2159177158 5.8754199222
2 0.4248556595 11.5609105844
3 0.4678581267 12.7310672404
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.239000385318889
@@ 3 2 -460.030062441613325
@@ 3 3 -459.987059974448812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8754 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0363 %
Double Excitation Contribution : 6.9637 %
||T1||/||T2|| : 3.6552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.919087 |
| 1 3 | 2 2 | 182 | | -0.226816 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | -0.053558 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.140865 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.068063 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.055080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8974 %
Double Excitation Contribution : 5.1026 %
||T1||/||T2|| : 4.3125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.210496 |
| 1 3 | 2 2 | 182 | | 0.882101 |
| 1 3 | 3 2 | 183 | | -0.320590 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.072428 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.083156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194831
Printed all double excitations greater than 0.045178
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5787 %
Double Excitation Contribution : 4.4213 %
||T1||/||T2|| : 4.6495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.293620 |
| 1 3 | 3 2 | 183 | | 0.918494 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051787 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.073708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.195529
Printed all double excitations greater than 0.042054
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1975157391 5.3746766647
2 0.4076060305 11.0915243017
3 0.4593624271 12.4998874946
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.257402361989762
@@ 3 2 -460.047312070629175
@@ 3 3 -459.995555674043146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3977 %
Double Excitation Contribution (+/-): 0.1779 % / 1.4244 %
||T1||/||T2|| : 7.8365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.933588 |
| 1 3 | 2 2 | 182 | | -0.259941 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026330 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.060044 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.032577 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.026041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6633 %
Double Excitation Contribution (+/-): 0.2820 % / 1.0548 %
||T1||/||T2|| : 8.5913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.216240 |
| 1 3 | 2 2 | 182 | | 0.866231 |
| 1 3 | 3 2 | 183 | | -0.383558 |
+-----------------------------------------------------------------------------+
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.026414 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.041406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198659
Printed all double excitations greater than 0.023123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6677 %
Double Excitation Contribution (+/-): 0.2868 % / 1.0456 %
||T1||/||T2|| : 8.6056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.345506 |
| 1 3 | 3 2 | 183 | | 0.907956 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.025148 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.026082 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198663
Printed all double excitations greater than 0.023085
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4996900994 13.5972592798
2 0.5018756601 13.6567314125
3 0.5444361361 14.8148608765
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.955228001741716
@@ 4 2 -459.953042441016180
@@ 4 3 -459.910481965038230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5047 %
Double Excitation Contribution : 4.4953 %
||T1||/||T2|| : 4.6093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.671090 |
| 3 2 | 1 2 | 79 | | 0.671090 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055780 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045397 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045397 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195453
Printed all double excitations greater than 0.042404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6692 %
Double Excitation Contribution : 4.3308 %
||T1||/||T2|| : 4.7001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.662853 |
| 3 2 | 1 2 | 79 | | 0.662853 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042371 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042371 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042371 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.195621
Printed all double excitations greater than 0.041621
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6513 %
Double Excitation Contribution : 4.3487 %
||T1||/||T2|| : 4.6899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.655228 |
| 3 2 | 2 2 | 80 | | -0.655225 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008538 |
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008538 |
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009835 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009439 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010117 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009836 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009439 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010117 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012970 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.011700 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.032869 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015064 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.015539 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.032869 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.015539 |
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | 0.008855 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | -0.008855 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.016926 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.016926 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012728 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.032869 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | 0.008855 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.015539 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.016926 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012970 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012728 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.011700 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.032870 |
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | 0.008855 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015065 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.015539 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.016926 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.026444 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011111 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.009688 |
| 1 1 3 2 | 33 12 1 1 | 170 127 | 28268 | 0.008610 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009753 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.026445 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.009753 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.026445 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009753 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011111 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011111 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.026445 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011111 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.009688 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | 0.008610 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.009688 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.009688 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.009753 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.008610 |
| 1 1 3 2 | 33 34 2 2 | 213 192 | 42806 | -0.008610 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010688 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010238 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.030938 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015529 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.009601 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018163 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008565 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.011269 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010688 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024586 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012564 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010453 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.009744 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009965 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015804 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009168 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.021024 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011404 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014572 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036176 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017610 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015804 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009491 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.009500 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | -0.008780 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.021024 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011404 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010688 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014572 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010141 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016761 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.010103 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.021023 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.009996 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011404 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.020809 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012732 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015804 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015804 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010238 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014573 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010141 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014573 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011404 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.030938 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015529 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.009601 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018163 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008565 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.011269 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010688 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017610 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015804 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009491 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024586 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012564 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010453 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015804 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015804 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009168 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.020809 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.009500 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | 0.008780 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016761 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.010103 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.021024 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.009996 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012732 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015804 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036176 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.009744 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.195603
Printed all double excitations greater than 0.008341
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4864096500 13.2358798698
2 0.5029574922 13.6861695603
3 0.5240301259 14.2595850929
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.968508451103730
@@ 4 2 -459.951960608957449
@@ 4 3 -459.930887975233134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8341 %
Double Excitation Contribution (+/-): 0.2340 % / 0.9319 %
||T1||/||T2|| : 9.2069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664416 |
| 2 3 | 2 2 | 126 | | -0.213425 |
| 3 2 | 1 2 | 79 | | 0.664416 |
| 3 2 | 2 2 | 80 | | -0.213426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009352 |
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | 0.005381 |
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005666 |
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004603 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004613 |
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004603 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004613 |
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009352 |
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | -0.005381 |
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005666 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.005053 |
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | -0.005945 |
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | -0.011253 |
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | 0.006413 |
| 1 2 3 1 | 32 1 1 4 | 169 70 | (-) 15556 | -0.006138 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | -0.006891 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.014402 |
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | -0.008385 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.005500 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.004645 |
| 1 2 3 1 | 23 2 1 5 | 160 94 | (-) 20899 | 0.004594 |
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.005748 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | -0.006891 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.014402 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.005500 |
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | 0.008385 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.005053 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.004645 |
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | 0.005945 |
| 3 1 1 2 | 2 24 5 2 | 94 182 | (-) 40457 | -0.004594 |
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.005748 |
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | -0.011253 |
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | -0.006413 |
| 3 1 1 2 | 1 33 4 2 | 70 191 | (-) 42440 | -0.006138 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | 0.004608 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.004821 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.006836 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.009902 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | -0.004608 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005232 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005375 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.004821 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.007175 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.006836 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.008623 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.009902 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.005301 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005232 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | -0.013830 |
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.021141 |
| 4 1 1 1 | 1 36 2 4 | 12 165 | (-) 73849 | -0.004439 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.008456 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.009436 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | -0.007930 |
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | 0.012478 |
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.005025 |
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | 0.005053 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.004641 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.013024 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.008754 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005310 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.005749 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.005039 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.007398 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004880 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020052 |
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010414 |
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005622 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004481 |
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | 0.010438 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005057 |
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.006161 |
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | 0.006086 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | -0.004944 |
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | -0.009726 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.005035 |
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004681 |
| 2 1 3 1 | 1 35 2 4 | 125 164 | (-) 73815 | -0.005260 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.015865 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009002 |
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008685 |
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006547 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.004490 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | -0.013830 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.021141 |
| 4 2 1 2 | 11 23 2 2 | 22 261 | (-) 87971 | -0.004439 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.008456 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.009436 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | -0.007930 |
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | 0.012478 |
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.005025 |
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | 0.005053 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.015865 |
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008685 |
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006547 |
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | 0.010438 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005057 |
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.006161 |
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | 0.006086 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | 0.004944 |
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | 0.009726 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.005035 |
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004681 |
| 2 2 3 2 | 11 22 2 2 | 135 260 | (-) 87937 | 0.005260 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020052 |
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010414 |
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005622 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.004641 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.013024 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.008754 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005310 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005749 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.005039 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.007398 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004880 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.004490 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004481 |
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.198831
Printed all double excitations greater than 0.004319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6499 %
Double Excitation Contribution (+/-): 0.2431 % / 1.1070 %
||T1||/||T2|| : 8.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.677383 |
| 3 2 | 1 2 | 79 | | -0.677383 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026836 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023239
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9010 %
Double Excitation Contribution (+/-): 0.1882 % / 0.9107 %
||T1||/||T2|| : 9.4866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.209482 |
| 2 3 | 2 2 | 126 | | 0.653431 |
| 3 2 | 1 2 | 79 | | 0.209483 |
| 3 2 | 2 2 | 80 | | 0.653431 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005240 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004611 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005051 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005240 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004611 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005051 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004273 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004444 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005044 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004477 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.009256 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006379 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.005591 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.016408 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007858 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004665 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.010473 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004275 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005210 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008023 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.008825 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004444 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.005591 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.016408 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004665 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007858 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008023 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004273 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005044 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.010473 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.008825 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004477 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004275 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.009256 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005210 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006379 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005136 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004481 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.014807 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005240 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.004495 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006226 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004928 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.014807 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.005995 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.004495 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006226 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.004901 |
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | -0.004573 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004481 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.004784 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.004901 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005240 |
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.004573 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005136 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004315 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005560 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.013500 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.014842 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.006333 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007503 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.004750 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006662 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008897 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004302 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005598 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005280 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004824 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011576 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005932 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004861 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004304 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007464 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016911 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007747 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005575 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004906 |
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | -0.004454 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006440 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005679 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008412 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005239 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006189 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.010842 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005000 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005648 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010566 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006437 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008028 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004315 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005560 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006440 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007464 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005648 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.013500 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.014842 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.006333 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007502 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.004750 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006662 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008897 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004302 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005598 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005280 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007747 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005575 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004824 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011576 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005932 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004861 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005679 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010566 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004907 |
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | -0.004454 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008412 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005239 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006189 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.010842 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005000 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006437 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008028 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016911 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.004193
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 307
Number of t2 amplitudes : 108108
Total number of amplitudes in ccsd : 108415
Iter. 1: Coupled cluster RSTAR energy : -460.4549181011108772
Iter. 1: Coupled cluster CC3 energy : -460.4666154146842132
Iter. 2: Coupled cluster CC3 energy : -460.4669939637808511
Iter. 3: Coupled cluster CC3 energy : -460.4672593250816135
Iter. 4: Coupled cluster CC3 energy : -460.4672795440160940
Iter. 5: Coupled cluster CC3 energy : -460.4672716994347184
Iter. 6: Coupled cluster CC3 energy : -460.4672721661273727
Iter. 7: Coupled cluster CC3 energy : -460.4672726566937513
Iter. 8: Coupled cluster CC3 energy : -460.4672724952358180
Iter. 9: Coupled cluster CC3 energy : -460.4672724890708082
CC3 energy converged to within 0.10D-07 is -460.467272489071
Final 2-norm of the CC vector function: 8.59751127D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.4549181011
Total CC3 energy: -460.4672724891
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 108415
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.535937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3817554471 10.3880941462
2 0.4973375831 13.5332440563
3 0.5329464790 14.5022114022
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.085517041937180
@@ 1 2 -459.969934905953721
@@ 1 3 -459.934326010113750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1715 %
Double Excitation Contribution : 5.8285 %
||T1||/||T2|| : 4.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.917424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096396 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049231 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194084
Printed all double excitations greater than 0.048284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0363 %
Double Excitation Contribution : 4.9637 %
||T1||/||T2|| : 4.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.669492 |
| 3 3 | 1 2 | 285 | | -0.669492 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051450 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051450 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057764 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5369 %
Double Excitation Contribution : 6.4631 %
||T1||/||T2|| : 3.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | -0.200433 |
| 1 1 | 2 5 | 174 | | -0.658581 |
| 1 1 | 3 5 | 175 | | 0.361250 |
| 2 2 | 1 2 | 239 | | 0.340988 |
| 2 2 | 2 2 | 240 | | -0.209284 |
| 3 3 | 1 2 | 285 | | 0.340988 |
| 3 3 | 2 2 | 286 | | -0.209284 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.058774 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054217 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056341 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050845
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= 0.532946
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381761 10.388243
2 0.497338 13.533244
3 0.532948 14.502256
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.934324388976393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1715 %
Double Excitation Contribution : 5.8285 %
||T1||/||T2|| : 4.0196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.917423 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096396 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049231 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056189 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194084
Printed all double excitations greater than 0.048284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0363 %
Double Excitation Contribution : 4.9637 %
||T1||/||T2|| : 4.3756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.669492 |
| 3 3 | 1 2 | 285 | | -0.669492 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051450 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051450 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057764 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194973
Printed all double excitations greater than 0.044559
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5368 %
Double Excitation Contribution : 6.4632 %
||T1||/||T2|| : 3.8043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | -0.200412 |
| 1 1 | 2 5 | 174 | | -0.658582 |
| 1 1 | 3 5 | 175 | | 0.361250 |
| 2 2 | 1 2 | 239 | | 0.340991 |
| 2 2 | 2 2 | 240 | | -0.209287 |
| 3 3 | 1 2 | 285 | | 0.340991 |
| 3 3 | 2 2 | 286 | | -0.209287 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.058775 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.054216 |
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056340 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.193429
Printed all double excitations greater than 0.050845
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= 0.497338
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.381852 10.390722
2 0.497382 13.534461
Converged root to diff. -0.000045 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -459.969890192309151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1885 %
Double Excitation Contribution : 5.8115 %
||T1||/||T2|| : 4.0258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.917468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.096168 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.049165 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9255
Printed all single excitations greater than 0.194101
Printed all double excitations greater than 0.048214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0560 %
Double Excitation Contribution : 4.9440 %
||T1||/||T2|| : 4.3848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.669580 |
| 3 3 | 1 2 | 285 | | -0.669580 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.051215 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051215 |
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057620 |
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.194993
Printed all double excitations greater than 0.044470
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.381852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382130 10.398293
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382130 10.398280
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.085142711806952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2373 %
Double Excitation Contribution : 5.7627 %
||T1||/||T2|| : 4.0439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.917614 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.095484 |
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.048964 |
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.055837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.194152
Printed all double excitations greater than 0.048011
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 216523
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.486409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2547337033 6.9316566722
2 0.4659946768 12.6803601899
3 0.4847233569 13.1899935005
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -460.212538785752429
@@ 1 2 -460.001277812283035
@@ 1 3 -459.982549132159477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6868 %
||T1||/||T2|| : 10.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.908062 |
| 1 1 | 2 5 | 174 | | -0.323974 |
| 1 1 | 4 5 | 176 | | 0.222298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7333 %
Double Excitation Contribution (+/-): 0.4187 % / 0.8480 %
||T1||/||T2|| : 8.8285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.650660 |
| 2 2 | 2 2 | 240 | | -0.229035 |
| 3 3 | 1 2 | 285 | | 0.650660 |
| 3 3 | 2 2 | 286 | | -0.229035 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027504 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027504 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5088 %
Double Excitation Contribution (+/-): 0.3051 % / 1.1861 %
||T1||/||T2|| : 8.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.664934 |
| 2 2 | 2 2 | 240 | | 0.208339 |
| 3 3 | 1 2 | 285 | | 0.664934 |
| 3 3 | 2 2 | 286 | | -0.208339 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026387 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026387 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024423
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= 0.484723
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254734 6.931652
2 0.465993 12.680314
3 0.484721 13.189942
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -459.982551038902216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6868 %
||T1||/||T2|| : 10.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.908062 |
| 1 1 | 2 5 | 174 | | -0.323974 |
| 1 1 | 4 5 | 176 | | 0.222298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7333 %
Double Excitation Contribution (+/-): 0.4187 % / 0.8480 %
||T1||/||T2|| : 8.8285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.650660 |
| 2 2 | 2 2 | 240 | | -0.229035 |
| 3 3 | 1 2 | 285 | | 0.650660 |
| 3 3 | 2 2 | 286 | | -0.229035 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027504 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027504 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198729
Printed all double excitations greater than 0.022510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1899 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5088 %
Double Excitation Contribution (+/-): 0.3051 % / 1.1861 %
||T1||/||T2|| : 8.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | -0.664934 |
| 2 2 | 2 2 | 240 | | 0.208339 |
| 3 3 | 1 2 | 285 | | 0.664934 |
| 3 3 | 2 2 | 286 | | -0.208339 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026387 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026387 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024423
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= 0.465993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254732 6.931600
2 0.466007 12.680686
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -460.001265848460719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1260 %
Double Excitation Contribution (+/-): 0.1872 % / 0.6868 %
||T1||/||T2|| : 10.6499
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.908061 |
| 1 1 | 2 5 | 174 | | -0.323974 |
| 1 1 | 4 5 | 176 | | 0.222298 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019107 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.023022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199124
Printed all double excitations greater than 0.018697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7354 %
Double Excitation Contribution (+/-): 0.4178 % / 0.8468 %
||T1||/||T2|| : 8.8362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 2 | 239 | | 0.650670 |
| 2 2 | 2 2 | 240 | | -0.229034 |
| 3 3 | 1 2 | 285 | | 0.650670 |
| 3 3 | 2 2 | 286 | | -0.229034 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.027464 |
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.027464 |
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.022491
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254912 6.936498
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.254912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.254912 6.936498
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -460.212360860905903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1369 %
Double Excitation Contribution (+/-): 0.1845 % / 0.6786 %
||T1||/||T2|| : 10.7171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 173 | | 0.908083 |
| 1 1 | 2 5 | 174 | | -0.324023 |
| 1 1 | 4 5 | 176 | | 0.222314 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.018896 |
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | -0.022841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199135
Printed all double excitations greater than 0.018581
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.467858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101210900 5.7176857094
2 0.4215619768 11.4712849201
3 0.4649314036 12.6514270535
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.257151399113411
@@ 2 2 -460.045710512230016
@@ 2 3 -460.002341085513990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9619 %
Double Excitation Contribution : 9.0381 %
||T1||/||T2|| : 3.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907314 |
| 1 2 | 2 2 | 160 | | -0.229551 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.172454 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080008 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3790 %
Double Excitation Contribution : 6.6210 %
||T1||/||T2|| : 3.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.216193 |
| 1 2 | 2 2 | 160 | | 0.876269 |
| 1 2 | 3 2 | 161 | | -0.311295 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053659 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.106408 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2942 %
Double Excitation Contribution : 5.7058 %
||T1||/||T2|| : 4.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.286764 |
| 1 2 | 3 2 | 161 | | 0.914856 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055578 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085096 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048897 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047774
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= 0.464931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210128 5.717877
2 0.421562 11.471294
3 0.464935 12.651512
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.002337974605098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9620 %
Double Excitation Contribution : 9.0380 %
||T1||/||T2|| : 3.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907319 |
| 1 2 | 2 2 | 160 | | -0.229538 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.172450 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.080008 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3793 %
Double Excitation Contribution : 6.6207 %
||T1||/||T2|| : 3.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.216180 |
| 1 2 | 2 2 | 160 | | 0.876269 |
| 1 2 | 3 2 | 161 | | -0.311306 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053651 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.106404 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2960 %
Double Excitation Contribution : 5.7040 %
||T1||/||T2|| : 4.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.286748 |
| 1 2 | 3 2 | 161 | | 0.914872 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.055556 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.085081 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.048888 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194212
Printed all double excitations greater than 0.047766
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= 0.421562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210256 5.721346
2 0.421616 11.472744
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.045656901062216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0047 %
Double Excitation Contribution : 8.9953 %
||T1||/||T2|| : 3.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.907581 |
| 1 2 | 2 2 | 160 | | -0.229430 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.171804 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.079794 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.064019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4135 %
Double Excitation Contribution : 6.5865 %
||T1||/||T2|| : 3.7660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.216064 |
| 1 2 | 2 2 | 160 | | 0.876492 |
| 1 2 | 3 2 | 161 | | -0.311294 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053388 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.105883 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.085271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193301
Printed all double excitations greater than 0.051328
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210834 5.737092
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210833 5.737059
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.256439442078374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1782 %
Double Excitation Contribution : 8.8218 %
||T1||/||T2|| : 3.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.908647 |
| 1 2 | 2 2 | 160 | | -0.228989 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.169132 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | 0.078921 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | -0.063401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190975
Printed all double excitations greater than 0.059403
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.459362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936306009 5.2689566765
2 0.4053767388 11.0308621897
3 0.4567831250 12.4297011155
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -460.273641888150394
@@ 2 2 -460.061895750254564
@@ 2 3 -460.010489364054024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9221 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
||T1||/||T2|| : 6.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.930494 |
| 1 2 | 2 2 | 160 | | -0.262229 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.074218 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038317 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030332 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2146 %
Double Excitation Contribution (+/-): 0.3998 % / 1.3855 %
||T1||/||T2|| : 7.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.221933 |
| 1 2 | 2 2 | 160 | | 0.866266 |
| 1 2 | 3 2 | 161 | | -0.377418 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026974 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.035194 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053063 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1813 %
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
||T1||/||T2|| : 7.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.342929 |
| 1 2 | 3 2 | 161 | | 0.907410 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039616 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036783 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028380 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026972
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= 0.456783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193630 5.268936
2 0.405372 11.030725
3 0.456778 12.429567
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -460.010494283801904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9221 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
||T1||/||T2|| : 6.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.930497 |
| 1 2 | 2 2 | 160 | | -0.262217 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.074218 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038317 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030332 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2146 %
Double Excitation Contribution (+/-): 0.3998 % / 1.3856 %
||T1||/||T2|| : 7.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.221920 |
| 1 2 | 2 2 | 160 | | 0.866285 |
| 1 2 | 3 2 | 161 | | -0.377379 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026975 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.035195 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.053065 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1814 %
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
||T1||/||T2|| : 7.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 2 | 160 | | 0.342882 |
| 1 2 | 3 2 | 161 | | 0.907431 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.039615 |
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.036783 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.028378 |
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026971
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= 0.405372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193747 5.272119
2 0.405419 11.032012
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -460.061853508140587
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9337 %
Double Excitation Contribution (+/-): 0.2218 % / 1.8445 %
||T1||/||T2|| : 6.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.930608 |
| 1 2 | 2 2 | 160 | | -0.262076 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.073887 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.038209 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.030256 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2269 %
Double Excitation Contribution (+/-): 0.3962 % / 1.3769 %
||T1||/||T2|| : 7.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.221756 |
| 1 2 | 2 2 | 160 | | 0.866408 |
| 1 2 | 3 2 | 161 | | -0.377334 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026825 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.034925 |
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.052762 |
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026632
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194190 5.284177
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194190 5.284177
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -460.273082552310370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9756 %
Double Excitation Contribution (+/-): 0.2178 % / 1.8066 %
||T1||/||T2|| : 6.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 2 | 159 | | 0.930967 |
| 1 2 | 2 2 | 160 | | -0.261643 |
+-----------------------------------------------------------------------------+
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.072607 |
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | -0.037772 |
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | 0.029954 |
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028456
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 101465
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.467858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101210900 5.7176857094
2 0.4215619768 11.4712849201
3 0.4649314036 12.6514270535
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.257151399113354
@@ 3 2 -460.045710512230187
@@ 3 3 -460.002341085514104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9619 %
Double Excitation Contribution : 9.0381 %
||T1||/||T2|| : 3.1724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907314 |
| 1 3 | 2 2 | 182 | | -0.229551 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.172454 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080008 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3790 %
Double Excitation Contribution : 6.6210 %
||T1||/||T2|| : 3.7555
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.216193 |
| 1 3 | 2 2 | 182 | | 0.876269 |
| 1 3 | 3 2 | 183 | | -0.311295 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053659 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085609 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.106408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2942 %
Double Excitation Contribution : 5.7058 %
||T1||/||T2|| : 4.0652
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.286764 |
| 1 3 | 3 2 | 183 | | 0.914856 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055578 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048897 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062784 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194210
Printed all double excitations greater than 0.047774
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= 0.464931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210128 5.717877
2 0.421562 11.471294
3 0.464935 12.651512
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.002337974605155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9620 %
Double Excitation Contribution : 9.0380 %
||T1||/||T2|| : 3.1725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907319 |
| 1 3 | 2 2 | 182 | | -0.229538 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.172450 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.080008 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190748
Printed all double excitations greater than 0.060126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3793 %
Double Excitation Contribution : 6.6207 %
||T1||/||T2|| : 3.7556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.216180 |
| 1 3 | 2 2 | 182 | | 0.876269 |
| 1 3 | 3 2 | 183 | | -0.311306 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053651 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085602 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.106404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.193266
Printed all double excitations greater than 0.051461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2960 %
Double Excitation Contribution : 5.7040 %
||T1||/||T2|| : 4.0659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.286748 |
| 1 3 | 3 2 | 183 | | 0.914872 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.055556 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.048888 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062769 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.085081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.194212
Printed all double excitations greater than 0.047766
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= 0.421562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210256 5.721346
2 0.421616 11.472744
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.045656901062557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0047 %
Double Excitation Contribution : 8.9953 %
||T1||/||T2|| : 3.1807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.907581 |
| 1 3 | 2 2 | 182 | | -0.229430 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.171804 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.079794 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.064019 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.190793
Printed all double excitations greater than 0.059984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4135 %
Double Excitation Contribution : 6.5865 %
||T1||/||T2|| : 3.7660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.216064 |
| 1 3 | 2 2 | 182 | | 0.876492 |
| 1 3 | 3 2 | 183 | | -0.311294 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053388 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.085271 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.105883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.193301
Printed all double excitations greater than 0.051328
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210834 5.737092
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210833 5.737059
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.256439442078488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1782 %
Double Excitation Contribution : 8.8218 %
||T1||/||T2|| : 3.2149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.908647 |
| 1 3 | 2 2 | 182 | | -0.228989 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.169132 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | 0.078921 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | -0.063401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190975
Printed all double excitations greater than 0.059403
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 202707
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.459362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1936306009 5.2689566765
2 0.4053767388 11.0308621897
3 0.4567831250 12.4297011155
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -460.273641888150394
@@ 3 2 -460.061895750254621
@@ 3 3 -460.010489364054024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9221 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
||T1||/||T2|| : 6.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.930494 |
| 1 3 | 2 2 | 182 | | -0.262229 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031070 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.074218 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038317 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2146 %
Double Excitation Contribution (+/-): 0.3998 % / 1.3855 %
||T1||/||T2|| : 7.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.221933 |
| 1 3 | 2 2 | 182 | | 0.866266 |
| 1 3 | 3 2 | 183 | | -0.377418 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026974 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026862 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.035194 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1813 %
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
||T1||/||T2|| : 7.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.342929 |
| 1 3 | 3 2 | 183 | | 0.907410 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039616 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028380 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031545 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026972
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= 0.456783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193630 5.268936
2 0.405372 11.030725
3 0.456778 12.429567
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -460.010494283802188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9221 %
Double Excitation Contribution (+/-): 0.2231 % / 1.8548 %
||T1||/||T2|| : 6.8648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.930497 |
| 1 3 | 2 2 | 182 | | -0.262217 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031070 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.074218 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038317 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197911
Printed all double excitations greater than 0.028830
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2146 %
Double Excitation Contribution (+/-): 0.3998 % / 1.3856 %
||T1||/||T2|| : 7.4169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.221920 |
| 1 3 | 2 2 | 182 | | 0.866285 |
| 1 3 | 3 2 | 183 | | -0.377379 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026975 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026863 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.035195 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.053065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198207
Printed all double excitations greater than 0.026724
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1814 %
Double Excitation Contribution (+/-): 0.4029 % / 1.4157 %
||T1||/||T2|| : 7.3475
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 2 | 182 | | 0.342882 |
| 1 3 | 3 2 | 183 | | 0.907431 |
+-----------------------------------------------------------------------------+
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.039615 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.028378 |
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031546 |
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.036783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.198173
Printed all double excitations greater than 0.026971
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= 0.405372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193747 5.272119
2 0.405419 11.032012
Converged root to diff. -0.000047 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -460.061853508140700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9337 %
Double Excitation Contribution (+/-): 0.2218 % / 1.8445 %
||T1||/||T2|| : 6.8844
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.930608 |
| 1 3 | 2 2 | 182 | | -0.262076 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030915 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.073887 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.038209 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.030256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.197923
Printed all double excitations greater than 0.028750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2269 %
Double Excitation Contribution (+/-): 0.3962 % / 1.3769 %
||T1||/||T2|| : 7.4430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.221756 |
| 1 3 | 2 2 | 182 | | 0.866408 |
| 1 3 | 3 2 | 183 | | -0.377334 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026825 |
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026739 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.034925 |
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.052762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198219
Printed all double excitations greater than 0.026632
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194190 5.284177
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194190 5.284177
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -460.273082552310484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9756 %
Double Excitation Contribution (+/-): 0.2178 % / 1.8066 %
||T1||/||T2|| : 6.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 2 | 181 | | 0.930967 |
| 1 3 | 2 2 | 182 | | -0.261643 |
+-----------------------------------------------------------------------------+
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030404 |
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.072607 |
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | -0.037772 |
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | 0.029954 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028456
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 95005
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.544436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4973279043 13.5329806826
2 0.4995433966 13.5932672949
3 0.5426525035 14.7663257660
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.969944584757570
@@ 4 2 -459.967729092453794
@@ 4 3 -459.924619985544098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3083 %
Double Excitation Contribution : 5.6917 %
||T1||/||T2|| : 4.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.666920 |
| 3 2 | 1 2 | 79 | | 0.666920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051303 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061889 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053260 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051303 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053260 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4999 %
Double Excitation Contribution : 5.5001 %
||T1||/||T2|| : 4.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.658807 |
| 3 2 | 1 2 | 79 | | 0.658807 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051842 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050113 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050113 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051842 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050113 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6064 %
Double Excitation Contribution : 5.3936 %
||T1||/||T2|| : 4.1881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.651284 |
| 3 2 | 2 2 | 80 | | -0.651281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010270 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009796 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010318 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010270 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009796 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010318 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014637 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013227 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035376 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015858 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.016014 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035376 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016014 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.017618 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017618 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012495 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035376 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016014 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017618 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014637 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012495 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013227 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035376 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015858 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.016014 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.017618 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.034570 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010467 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009695 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013616 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010568 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010582 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.034570 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010582 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.034570 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010582 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010467 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010467 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009695 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009695 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013616 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013616 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.034570 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010467 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009695 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013616 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010568 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010568 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010568 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010582 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010970 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012132 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040384 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.019662 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011194 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021457 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009397 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012280 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010970 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027774 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014065 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011493 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.011291 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010722 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016332 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009645 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022724 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011892 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017242 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.041973 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009969 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018603 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016332 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009991 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010059 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022724 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011892 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010970 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017242 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012156 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.018273 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011049 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022724 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010679 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011892 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.025470 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009969 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013747 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016332 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016332 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012132 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017242 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012156 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017242 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011892 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040385 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.019662 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011194 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021457 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009397 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012280 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010970 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018603 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016332 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009991 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027774 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014066 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011493 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016332 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016332 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009645 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.025470 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009969 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010059 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.018273 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011049 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022725 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010679 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013747 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016332 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.041973 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009969 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.011291 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.009290
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= 0.542653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497329 13.533000
2 0.499544 13.593277
3 0.542653 14.766345
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.924619265146191
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3083 %
Double Excitation Contribution : 5.6917 %
||T1||/||T2|| : 4.0706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.666920 |
| 3 2 | 1 2 | 79 | | 0.666920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051303 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061889 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053260 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051303 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053260 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4999 %
Double Excitation Contribution : 5.5001 %
||T1||/||T2|| : 4.1450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.658806 |
| 3 2 | 1 2 | 79 | | 0.658806 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051842 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050113 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050113 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051842 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050113 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.194422
Printed all double excitations greater than 0.046905
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6064 %
Double Excitation Contribution : 5.3936 %
||T1||/||T2|| : 4.1881
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 2 | 126 | | 0.651284 |
| 3 2 | 2 2 | 80 | | -0.651281 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010270 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.009796 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010318 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010270 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.009796 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010318 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.014637 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.013227 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.035376 |
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | 0.015858 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | 15779 | -0.016014 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.035376 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.016014 |
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | 0.017618 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017618 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.012495 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.035376 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.016014 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017618 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.014637 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.012495 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.013227 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.035376 |
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | -0.015858 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | 42441 | -0.016014 |
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | 0.017618 |
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.034570 |
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010467 |
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.009695 |
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013616 |
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010568 |
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.010582 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.034570 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | 40309 | 0.010582 |
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.034570 |
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.010582 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010467 |
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010467 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | -0.009695 |
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.009695 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013616 |
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013616 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.034570 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010467 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | -0.009695 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013616 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010568 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010568 |
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010568 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | 42529 | 0.010582 |
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010970 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.012132 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.040385 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.019662 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.011194 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.021457 |
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009397 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.012280 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | 0.010970 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027774 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014066 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011493 |
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | 0.011291 |
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010722 |
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016332 |
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009645 |
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.022725 |
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011892 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.017242 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.041973 |
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009969 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018603 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016332 |
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.009991 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010059 |
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.022724 |
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011892 |
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010970 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.017242 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.012156 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.018273 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011049 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.022724 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | 0.010679 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | 74122 | -0.011892 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.025470 |
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009969 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013747 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016332 |
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016332 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.012132 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.017242 |
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.012156 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.017242 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | 88244 | -0.011892 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.040385 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.019662 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.011194 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.021457 |
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009397 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.012280 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | 0.010970 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018603 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016332 |
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.009991 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027774 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014066 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011493 |
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016332 |
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016332 |
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009645 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.025470 |
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009969 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010059 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.018273 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011049 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.022725 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | -0.010679 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013747 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016332 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.041973 |
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009969 |
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | -0.011291 |
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9426
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.009290
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= 0.499544
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497381 13.534413
2 0.499586 13.594439
Converged root to diff. -0.000043 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.967686016875859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3362 %
Double Excitation Contribution : 5.6638 %
||T1||/||T2|| : 4.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667053 |
| 3 2 | 1 2 | 79 | | 0.667053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051029 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061744 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053096 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051029 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053096 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5239 %
Double Excitation Contribution : 5.4761 %
||T1||/||T2|| : 4.1547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | -0.658896 |
| 3 2 | 1 2 | 79 | | 0.658896 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051599 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049943 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049943 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.051599 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049943 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9400
Printed all single excitations greater than 0.194447
Printed all double excitations greater than 0.046802
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.497381
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.497381 13.534438
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.969891034265572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3362 %
Double Excitation Contribution : 5.6638 %
||T1||/||T2|| : 4.0812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.667053 |
| 3 2 | 1 2 | 79 | | 0.667053 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.051029 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061744 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053096 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.051029 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053096 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.194254
Printed all double excitations greater than 0.047598
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 189863
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.524030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4846924683 13.1891529786
2 0.5009181719 13.6306768337
3 0.5228967199 14.2287435473
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -459.982580020769205
@@ 4 2 -459.966354317156743
@@ 4 3 -459.944375769169994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5030 %
Double Excitation Contribution (+/-): 0.3065 % / 1.1905 %
||T1||/||T2|| : 8.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664917 |
| 2 3 | 2 2 | 126 | | -0.208320 |
| 3 2 | 1 2 | 79 | | 0.664917 |
| 3 2 | 2 2 | 80 | | -0.208320 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026490 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2321 %
Double Excitation Contribution (+/-): 0.3258 % / 1.4422 %
||T1||/||T2|| : 7.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.676218 |
| 3 2 | 1 2 | 79 | | -0.676218 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030203 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.2437 % / 1.1498 %
||T1||/||T2|| : 8.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.209803 |
| 2 3 | 2 2 | 126 | | 0.652621 |
| 3 2 | 1 2 | 79 | | 0.209803 |
| 3 2 | 2 2 | 80 | | 0.652621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005427 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004818 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005170 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005427 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004818 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005170 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004785 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004775 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005431 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004960 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010056 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006593 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006014 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017726 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008137 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004855 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013034 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005178 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005551 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008343 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009872 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004775 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006014 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017726 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004855 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008137 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008343 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004785 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005431 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013034 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009872 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004960 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005178 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010056 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005551 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006593 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005384 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004724 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.020022 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005850 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005765 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005271 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007781 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005229 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.020022 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005765 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007211 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005271 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007781 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005390 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004724 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005313 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005390 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005850 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005384 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005185 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006507 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016929 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019218 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007733 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.009428 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005508 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007714 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010472 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.006103 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005443 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006349 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013062 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006652 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005343 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008846 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019699 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008246 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005829 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005154 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007620 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006971 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009248 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005739 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006662 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011823 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005366 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005927 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012880 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006936 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008335 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005185 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006507 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007620 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008846 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005927 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016929 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019218 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007733 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.009428 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005508 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007714 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010472 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.006103 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005443 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008246 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005829 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006349 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013062 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006652 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005343 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006971 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012880 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005154 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009248 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005739 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006662 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011823 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005366 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006936 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008335 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004722
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= 0.522897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484691 13.189116
2 0.500917 13.630636
3 0.522896 14.228720
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -459.944376630042996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5030 %
Double Excitation Contribution (+/-): 0.3065 % / 1.1905 %
||T1||/||T2|| : 8.1117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664917 |
| 2 3 | 2 2 | 126 | | -0.208323 |
| 3 2 | 1 2 | 79 | | 0.664917 |
| 3 2 | 2 2 | 80 | | -0.208323 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026490 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024470
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2321 %
Double Excitation Contribution (+/-): 0.3258 % / 1.4422 %
||T1||/||T2|| : 7.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.676218 |
| 3 2 | 1 2 | 79 | | -0.676218 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030203 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198224
Printed all double excitations greater than 0.026593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6065 %
Double Excitation Contribution (+/-): 0.2437 % / 1.1498 %
||T1||/||T2|| : 8.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.209803 |
| 2 3 | 2 2 | 126 | | 0.652621 |
| 3 2 | 1 2 | 79 | | 0.209803 |
| 3 2 | 2 2 | 80 | | 0.652621 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005427 |
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.004818 |
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005170 |
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005427 |
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.004818 |
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005170 |
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004785 |
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | 0.004775 |
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005431 |
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | -0.004960 |
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.010056 |
| 1 2 3 1 | 32 2 1 4 | 169 71 | (-) 15779 | -0.006593 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.006014 |
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.017726 |
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.008137 |
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004855 |
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013034 |
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005178 |
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.005551 |
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008343 |
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.009872 |
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | -0.004775 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.006014 |
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.017726 |
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004855 |
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.008137 |
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008343 |
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004785 |
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005431 |
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013034 |
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.009872 |
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | 0.004960 |
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.005178 |
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.010056 |
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.005551 |
| 3 1 1 2 | 2 33 4 2 | 71 191 | (-) 42441 | -0.006593 |
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005384 |
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004724 |
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.020022 |
| 1 1 3 2 | 32 23 1 2 | 169 181 | (-) 40309 | -0.005850 |
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005765 |
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | 0.005271 |
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007781 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005229 |
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.020022 |
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005765 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | 0.007211 |
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | 0.005271 |
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007781 |
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005390 |
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004724 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005313 |
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005390 |
| 1 1 3 2 | 22 33 1 2 | 159 191 | (-) 42529 | -0.005850 |
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005384 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.005185 |
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006507 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.016929 |
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.019218 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007733 |
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.009428 |
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.005508 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007714 |
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010472 |
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.006103 |
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | 0.005443 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.006349 |
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.013062 |
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006652 |
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005343 |
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008846 |
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019699 |
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008246 |
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005829 |
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005154 |
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007620 |
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006971 |
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.009248 |
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005739 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | -0.006662 |
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.011823 |
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | 0.005366 |
| 2 1 3 1 | 14 37 2 4 | 138 166 | (-) 74122 | -0.005927 |
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012880 |
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006936 |
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008335 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.005185 |
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006507 |
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007620 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008846 |
| 4 3 1 3 | 1 2 1 1 | 1 263 | (-) 88244 | 0.005927 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.016929 |
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.019218 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007733 |
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.009428 |
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.005508 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007714 |
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.010472 |
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.006103 |
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | -0.005443 |
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008246 |
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005829 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.006349 |
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.013062 |
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006652 |
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005343 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006971 |
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012880 |
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005154 |
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.009248 |
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005739 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | 0.006662 |
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.011823 |
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | 0.005366 |
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006936 |
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008335 |
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.198602
Printed all double excitations greater than 0.004722
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= 0.500917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484710 13.189633
2 0.500942 13.631323
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -459.966330582162016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5061 %
Double Excitation Contribution (+/-): 0.3057 % / 1.1882 %
||T1||/||T2|| : 8.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664926 |
| 2 3 | 2 2 | 126 | | -0.208337 |
| 3 2 | 1 2 | 79 | | 0.664926 |
| 3 2 | 2 2 | 80 | | -0.208337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026443 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026443 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198500
Printed all double excitations greater than 0.024445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2361 %
Double Excitation Contribution (+/-): 0.3249 % / 1.4390 %
||T1||/||T2|| : 7.4628
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.676230 |
| 3 2 | 1 2 | 79 | | -0.676230 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030161 |
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026562
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.484710
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.484727 13.190085
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -459.982545766657211
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5089 %
Double Excitation Contribution (+/-): 0.3050 % / 1.1861 %
||T1||/||T2|| : 8.1281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 2 | 125 | | 0.664935 |
| 2 3 | 2 2 | 126 | | -0.208342 |
| 3 2 | 1 2 | 79 | | 0.664935 |
| 3 2 | 2 2 | 80 | | -0.208342 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026394 |
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198503
Printed all double excitations greater than 0.024422
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -460.0810643664
Total MP2 energy: -460.4388385343
Total CC2 energy: -460.4403926117
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3877154 | 10.55027 | 85093.690 | 96.91 |
| ^1A1 | 2 | 0.5026440 | 13.67764 | 110317.595 | 97.05 |
| ^1A1 | 3 | 0.5377201 | 14.63211 | 118015.923 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2557557 | 6.95947 | 56131.893 | 99.45 |
| ^3A1 | 2 | 0.4691063 | 12.76503 | 102956.933 | 99.18 |
| ^3A1 | 3 | 0.4888014 | 13.30096 | 107279.509 | 99.03 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2212531 | 6.02060 | 48559.437 | 95.82 |
| ^1B1 | 2 | 0.4261363 | 11.59576 | 93526.099 | 95.92 |
| ^1B1 | 3 | 0.4683159 | 12.74352 | 102783.448 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2008297 | 5.46485 | 44077.023 | 98.93 |
| ^3B1 | 2 | 0.4089327 | 11.12763 | 89750.359 | 98.84 |
| ^3B1 | 3 | 0.4594273 | 12.50165 | 100832.633 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2212531 | 6.02060 | 48559.437 | 95.82 |
| ^1B2 | 2 | 0.4261363 | 11.59576 | 93526.099 | 95.92 |
| ^1B2 | 3 | 0.4683159 | 12.74352 | 102783.448 | 96.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2008297 | 5.46485 | 44077.023 | 98.93 |
| ^3B2 | 2 | 0.4089327 | 11.12763 | 89750.359 | 98.84 |
| ^3B2 | 3 | 0.4594273 | 12.50165 | 100832.633 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5026438 | 13.67763 | 110317.565 | 96.56 |
| ^1A2 | 2 | 0.5050652 | 13.74352 | 110848.996 | 96.71 |
| ^1A2 | 3 | 0.5492782 | 14.94662 | 120552.626 | 96.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4888005 | 13.30094 | 107279.311 | 99.03 |
| ^3A2 | 2 | 0.5064714 | 13.78179 | 111157.633 | 98.89 |
| ^3A2 | 3 | 0.5275886 | 14.35642 | 115792.307 | 99.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0526772266
2 ^1A1 -459.9377486606
3 ^1A1 -459.9026724956
1 ^3A1 -460.1846368881
2 ^3A1 -459.9712863027
3 ^3A1 -459.9515911974
1 ^1B1 -460.2191395330
2 ^1B1 -460.0142563463
3 ^1B1 -459.9720767601
1 ^3B1 -460.2395629153
2 ^3B1 -460.0314598827
3 ^3B1 -459.9809653254
1 ^1B2 -460.2191395330
2 ^1B2 -460.0142563463
3 ^1B2 -459.9720767601
1 ^3B2 -460.2395629153
2 ^3B2 -460.0314598827
3 ^3B2 -459.9809653254
1 ^1A2 -459.9377487949
2 ^1A2 -459.9353274170
3 ^1A2 -459.8911144269
1 ^3A2 -459.9515921027
2 ^3A2 -459.9339211648
3 ^3A2 -459.9128040385
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.4403926117
Total CCSD energy: -460.4549181011
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3855257 | 10.49069 | 84613.112 | 95.26 |
| ^1A1 | 2 | 0.4996903 | 13.59726 | 109669.342 | 96.07 |
| ^1A1 | 3 | 0.5359375 | 14.58360 | 117624.683 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2539576 | 6.91054 | 55737.259 | 99.26 |
| ^3A1 | 2 | 0.4670615 | 12.70939 | 102508.142 | 99.00 |
| ^3A1 | 3 | 0.4864091 | 13.23586 | 106754.450 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2159177 | 5.87542 | 47388.461 | 93.04 |
| ^1B1 | 2 | 0.4248557 | 11.56091 | 93245.038 | 94.90 |
| ^1B1 | 3 | 0.4678581 | 12.73107 | 102682.989 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1975157 | 5.37468 | 43349.694 | 98.40 |
| ^3B1 | 2 | 0.4076060 | 11.09152 | 89459.182 | 98.66 |
| ^3B1 | 3 | 0.4593624 | 12.49989 | 100818.398 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2159177 | 5.87542 | 47388.461 | 93.04 |
| ^1B2 | 2 | 0.4248557 | 11.56091 | 93245.038 | 94.90 |
| ^1B2 | 3 | 0.4678581 | 12.73107 | 102682.989 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1975157 | 5.37468 | 43349.694 | 98.40 |
| ^3B2 | 2 | 0.4076060 | 11.09152 | 89459.182 | 98.66 |
| ^3B2 | 3 | 0.4593624 | 12.49989 | 100818.398 | 98.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4996901 | 13.59726 | 109669.299 | 95.50 |
| ^1A2 | 2 | 0.5018757 | 13.65673 | 110148.974 | 95.67 |
| ^1A2 | 3 | 0.5444361 | 14.81486 | 119489.919 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4864097 | 13.23588 | 106754.578 | 98.83 |
| ^3A2 | 2 | 0.5029575 | 13.68617 | 110386.409 | 98.65 |
| ^3A2 | 3 | 0.5240301 | 14.25959 | 115011.318 | 98.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0693923911
2 ^1A1 -459.9552278072
3 ^1A1 -459.9189806084
1 ^3A1 -460.2009604597
2 ^3A1 -459.9878566350
3 ^3A1 -459.9685090330
1 ^1B1 -460.2390003853
2 ^1B1 -460.0300624416
3 ^1B1 -459.9870599744
1 ^3B1 -460.2574023620
2 ^3B1 -460.0473120706
3 ^3B1 -459.9955556740
1 ^1B2 -460.2390003853
2 ^1B2 -460.0300624416
3 ^1B2 -459.9870599744
1 ^3B2 -460.2574023620
2 ^3B2 -460.0473120706
3 ^3B2 -459.9955556740
1 ^1A2 -459.9552280017
2 ^1A2 -459.9530424410
3 ^1A2 -459.9104819650
1 ^3A2 -459.9685084511
2 ^3A2 -459.9519606090
3 ^3A2 -459.9308879752
Total SCF energy: -460.0810643664
Total RSTAR energy: -460.4549181011
Total CC3 energy: -460.4672724891
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3821298 | 10.39828 | 83867.791 | 94.24 |
| ^1A1 | 2 | 0.4973823 | 13.53446 | 109162.795 | 95.06 |
| ^1A1 | 3 | 0.5329481 | 14.50226 | 116968.587 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2549116 | 6.93650 | 55946.635 | 99.14 |
| ^3A1 | 2 | 0.4660066 | 12.68069 | 102276.635 | 98.74 |
| ^3A1 | 3 | 0.4847215 | 13.18994 | 106384.061 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2108330 | 5.73706 | 46272.505 | 91.18 |
| ^1B1 | 2 | 0.4216156 | 11.47274 | 92533.925 | 93.41 |
| ^1B1 | 3 | 0.4649345 | 12.65151 | 102041.330 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1941899 | 5.28418 | 42619.764 | 97.98 |
| ^3B1 | 2 | 0.4054190 | 11.03201 | 88979.181 | 98.23 |
| ^3B1 | 3 | 0.4567782 | 12.42957 | 100251.227 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2108330 | 5.73706 | 46272.505 | 91.18 |
| ^1B2 | 2 | 0.4216156 | 11.47274 | 92533.925 | 93.41 |
| ^1B2 | 3 | 0.4649345 | 12.65151 | 102041.330 | 94.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1941899 | 5.28418 | 42619.764 | 97.98 |
| ^3B2 | 2 | 0.4054190 | 11.03201 | 88979.181 | 98.23 |
| ^3B2 | 3 | 0.4567782 | 12.42957 | 100251.227 | 98.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4973815 | 13.53444 | 109162.610 | 94.34 |
| ^1A2 | 2 | 0.4995865 | 13.59444 | 109646.556 | 94.52 |
| ^1A2 | 3 | 0.5426532 | 14.76635 | 119098.615 | 94.61 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4847267 | 13.19009 | 106385.218 | 98.51 |
| ^3A2 | 2 | 0.5009419 | 13.63132 | 109944.039 | 98.24 |
| ^3A2 | 3 | 0.5228959 | 14.22872 | 114762.375 | 98.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -460.0851427118
2 ^1A1 -459.9698901923
3 ^1A1 -459.9343243890
1 ^3A1 -460.2123608609
2 ^3A1 -460.0012658485
3 ^3A1 -459.9825510389
1 ^1B1 -460.2564394421
2 ^1B1 -460.0456569011
3 ^1B1 -460.0023379746
1 ^3B1 -460.2730825523
2 ^3B1 -460.0618535081
3 ^3B1 -460.0104942838
1 ^1B2 -460.2564394421
2 ^1B2 -460.0456569011
3 ^1B2 -460.0023379746
1 ^3B2 -460.2730825523
2 ^3B2 -460.0618535081
3 ^3B2 -460.0104942838
1 ^1A2 -459.9698910343
2 ^1A2 -459.9676860169
3 ^1A2 -459.9246192651
1 ^3A2 -459.9825457667
2 ^3A2 -459.9663305822
3 ^3A2 -459.9443766300
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 52280.762 24601.540
Date and time (Linux) : Thu Jan 23 02:12:18 2020
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 14 hours 31 minutes 25 seconds
Total wall time used in DALTON: 6 hours 50 minutes 3 seconds
Date and time (Linux) : Thu Jan 23 02:12:18 2020
Host name : nazare086.cluster
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