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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Jan 22 18:03:25 2020
Host name : nazare095.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
5 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=1.0 Atoms=1
H 0.0000000 0.0000000000 0.000
Charge=17.0 Atoms=1
Cl 0.00000000 0.0000000000 1.200
*******************************************************************
*********** 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 0.03361594 Isotope 1
1 : 0.00000000 0.00000000 -1.16638406 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
H 1.007825
Cl 34.968853
Total mass: 35.976678 amu
Natural abundance: 75.759 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVQZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
----------------------------------------------------------------------
total: 2 18.0000 139 109
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.1663840558
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0336159442
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 H z 3
2 Cl z 6
Symmetry B1 ( 2)
3 H x 1
4 Cl x 4
Symmetry B2 ( 3)
5 H y 2
6 Cl y 5
Interatomic separations (in Angstrom):
--------------------------------------
H Cl
------ ------
H : 0.000000
Cl : 0.635013 0.000000
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
between atoms 2 and 1, "Cl " and "H ".
Min HX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 1 0
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: Cl H 0.635013
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.395012 0.000000 1.000000 0.000000
IC 0.395012 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 1279401.88 MHz ( 42.676253 cm-1)
@ Nuclear repulsion energy : 14.166666666667 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 48 25 25 11
Symmetry A1 ( 1)
1 H s 1
2 H s 2
3 H s 3
4 H s 4
5 H pz 7
6 H pz 10
7 H pz 13
8 H dxx 14
9 H dyy 17
10 H dzz 19
11 H dxx 20
12 H dyy 23
13 H dzz 25
14 H fxxz 28
15 H fyyz 33
16 H fzzz 35
17 Cl s 36
18 Cl s 37
19 Cl s 38
20 Cl s 39
21 Cl s 40
22 Cl s 41
23 Cl pz 44
24 Cl pz 47
25 Cl pz 50
26 Cl pz 53
27 Cl pz 56
28 Cl dxx 57
29 Cl dyy 60
30 Cl dzz 62
31 Cl dxx 63
32 Cl dyy 66
33 Cl dzz 68
34 Cl dxx 69
35 Cl dyy 72
36 Cl dzz 74
37 Cl fxxz 77
38 Cl fyyz 82
39 Cl fzzz 84
40 Cl fxxz 87
41 Cl fyyz 92
42 Cl fzzz 94
43 Cl g500 95
44 Cl g500 98
45 Cl g500 100
46 Cl g500 105
47 Cl g500 107
48 Cl g500 109
Symmetry B1 ( 2)
49 H px 5
50 H px 8
51 H px 11
52 H dxz 16
53 H dxz 22
54 H fxxx 26
55 H fxyy 29
56 H fxzz 31
57 Cl px 42
58 Cl px 45
59 Cl px 48
60 Cl px 51
61 Cl px 54
62 Cl dxz 59
63 Cl dxz 65
64 Cl dxz 71
65 Cl fxxx 75
66 Cl fxyy 78
67 Cl fxzz 80
68 Cl fxxx 85
69 Cl fxyy 88
70 Cl fxzz 90
71 Cl g500 97
72 Cl g500 102
73 Cl g500 104
Symmetry B2 ( 3)
74 H py 6
75 H py 9
76 H py 12
77 H dyz 18
78 H dyz 24
79 H fxxy 27
80 H fyyy 32
81 H fyzz 34
82 Cl py 43
83 Cl py 46
84 Cl py 49
85 Cl py 52
86 Cl py 55
87 Cl dyz 61
88 Cl dyz 67
89 Cl dyz 73
90 Cl fxxy 76
91 Cl fyyy 81
92 Cl fyzz 83
93 Cl fxxy 86
94 Cl fyyy 91
95 Cl fyzz 93
96 Cl g500 99
97 Cl g500 106
98 Cl g500 108
Symmetry A2 ( 4)
99 H dxy 15
100 H dxy 21
101 H fxyz 30
102 Cl dxy 58
103 Cl dxy 64
104 Cl dxy 70
105 Cl fxyz 79
106 Cl fxyz 89
107 Cl g500 96
108 Cl g500 101
109 Cl g500 103
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z -0.59491300 -1.51211793 -5.04388250
Time used in DERHAM is 0.20 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
HERMIT - Megabytes written: 47.178
Time used in TWOINT is 2.86 seconds
Total CPU time used in HERMIT: 3.39 seconds
Total wall time used in HERMIT: 0.87 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 9 3 3 1
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-104.885553 -10.730503 -8.078089 -2.659900 -0.624623
-0.240388 -0.222224 -0.027407 -0.007460
Huckel EWMO eigenvalues for symmetry : 2
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 3
-8.072200 -0.506400 -0.055556
Huckel EWMO eigenvalues for symmetry : 4
-0.055556
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Jan 22 18:03:26 2020
Host name : nazare095.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 109 | 48 25 25 11
@ Number of basis functions 109 | 48 25 25 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 5 2 2 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.89 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -458.623157887 3.09D+00 -4.59D+02 5 2 2 0
Virial theorem: -V/T = 1.997562
@ MULPOP H 0.92; Cl -0.92;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -459.009799578 7.95D-01 -3.87D-01 5 2 2 0
Virial theorem: -V/T = 1.988781
@ MULPOP H -0.19; Cl 0.19;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -459.032382467 1.69D-01 -2.26D-02 5 2 2 0
Virial theorem: -V/T = 1.991380
@ MULPOP H -0.33; Cl 0.33;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -459.034924916 4.22D-02 -2.54D-03 5 2 2 0
Virial theorem: -V/T = 1.991049
@ MULPOP H -0.36; Cl 0.36;
-----------------------------------------------------------------------------
@ 5 -459.035137011 7.68D-03 -2.12D-04 5 2 2 0
Virial theorem: -V/T = 1.991070
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 6 -459.035146270 1.96D-03 -9.26D-06 5 2 2 0
Virial theorem: -V/T = 1.991065
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 7 -459.035146887 3.59D-04 -6.18D-07 5 2 2 0
Virial theorem: -V/T = 1.991067
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 8 -459.035146903 8.51D-05 -1.60D-08 5 2 2 0
Virial theorem: -V/T = 1.991066
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 9 -459.035146904 6.59D-06 -6.60D-10 5 2 2 0
Virial theorem: -V/T = 1.991066
@ MULPOP H -0.37; Cl 0.37;
-----------------------------------------------------------------------------
@ 10 -459.035146904 6.85D-07 -4.77D-12 5 2 2 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -459.035146904080 6.85D-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 -104.80410219 -10.59626132 -8.08598960 -1.31922301 -0.71786197
0.11632466 0.22257399 0.32748978 0.50737930 0.52969719
0.72476566 0.93329046 0.95128952 1.28626738 1.45317508
1.50302417 1.70375030 1.83260711 2.20002636 2.29255778
2.64142667 2.67439628 3.05685905 3.92538267 3.98679946
2 B1 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423
1.07970986 1.33253402 1.54626421 1.86369058 2.29056777
2.47821148 3.56607218 3.89316145 4.01727364 4.27457953
4.52553406 5.31814538 5.80543055 6.93618659 7.72935117
8.20126510 9.33048604
3 B2 -8.04133463 -0.49740560 0.28653253 0.47185715 0.90547423
1.07970986 1.33253402 1.54626421 1.86369058 2.29056777
2.47821148 3.56607218 3.89316145 4.01727364 4.27457953
4.52553406 5.31814538 5.80543055 6.93618659 7.72935117
8.20126510 9.33048604
4 A2 0.50737930 1.45317508 1.50302417 2.67439628 3.92538267
3.98679946 4.17797201 4.73795119 7.62095386 8.70078472
9.70779987
E(LUMO) : 0.11632466 au (symmetry 1)
- E(HOMO) : -0.49740560 au (symmetry 3)
------------------------------------------
gap : 0.61373027 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.669 0.494
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -459.035146904080
@ Nuclear repulsion: 14.166666666667
@ Electronic energy: -473.201813570747
@ Final gradient norm: 0.000000684622
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 22Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :s -0.0001 -0.0708 -0.1447 1.2932 0.9365 0.1599 -0.4026
2 H :s 0.0023 0.0172 0.0092 0.0216 0.1518 2.0528 -5.4690
3 H :s 0.0010 0.0723 0.1023 -0.5296 -0.2480 3.1389 -25.6551
4 H :s 0.0000 0.0218 0.0421 -0.3867 -0.3078 -5.6028 -1.2515
5 H :pz -0.0003 -0.0078 -0.0125 0.0024 -0.0160 -0.1528 0.0582
6 H :pz 0.0018 0.0060 -0.0114 0.1781 0.2264 1.2982 -1.8864
7 H :pz 0.0002 0.0075 0.0038 0.0303 0.0232 0.2885 -5.2444
8 H :dxx -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106
9 H :dyy -0.0000 0.0003 0.0008 -0.0014 -0.0021 -0.0086 0.0106
10 H :dzz 0.0000 -0.0023 -0.0054 0.0095 0.0060 0.0115 -0.0048
11 H :dxx 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980
12 H :dyy 0.0001 0.0012 0.0013 -0.0007 -0.0008 0.0163 -0.1980
13 H :dzz 0.0002 0.0007 -0.0026 0.0269 0.0269 0.0689 -0.4584
14 H :fxxz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281
15 H :fyyz -0.0001 -0.0005 0.0004 -0.0086 -0.0120 -0.0712 0.0281
16 H :fzzz -0.0001 -0.0013 -0.0015 -0.0052 -0.0097 -0.0706 0.0392
17 Cl :s 1.0001 -0.0004 -0.0000 -0.0004 -0.0002 0.0027 0.0018
18 Cl :s 0.0008 -1.0122 0.0181 -0.0202 -0.0075 0.0554 0.0422
19 Cl :s 0.0017 -0.0435 -0.0173 0.8850 -0.4058 0.3761 0.2404
20 Cl :s -0.0006 0.0190 0.0369 -0.2098 -0.2797 -2.5915 -0.5638
21 Cl :s -0.0030 -0.0477 -0.0190 -0.1358 -0.0802 -4.3312 25.5034
22 Cl :s -0.0004 0.0059 0.0060 -0.0938 -0.0853 12.6266 0.5451
23 Cl :pz -0.0035 -0.0034 0.9606 0.0240 0.0234 0.1599 0.0255
24 Cl :pz -0.0115 -0.0730 -0.1179 -0.4465 -0.8999 0.4957 0.3497
25 Cl :pz 0.0078 0.0296 0.0262 0.1533 0.1267 -0.1426 -2.9237
26 Cl :pz 0.0069 0.0663 0.0883 0.2764 0.3308 4.2899 -8.4954
27 Cl :pz 0.0026 0.0173 0.0264 0.0900 0.1023 -1.7751 -3.0608
28 Cl :dxx -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037
29 Cl :dyy -0.0003 0.0068 0.0037 -0.0211 -0.0286 -0.0319 0.0037
30 Cl :dzz -0.0003 0.0035 0.0022 0.0435 0.0538 -0.0426 -0.0888
31 Cl :dxx 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180
32 Cl :dyy 0.0003 -0.0053 -0.0123 0.0346 0.0284 -0.1981 -0.5180
33 Cl :dzz -0.0002 0.0082 0.0050 -0.0871 -0.1444 -0.7678 1.0633
34 Cl :dxx -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988
35 Cl :dyy -0.0000 0.0011 -0.0007 -0.0080 -0.0290 -1.4554 1.0988
36 Cl :dzz -0.0001 -0.0023 -0.0041 0.0057 0.0015 -1.6188 3.0018
37 Cl :fxxz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169
38 Cl :fyyz -0.0003 -0.0006 0.0003 -0.0031 -0.0014 -0.0403 0.0169
39 Cl :fzzz -0.0002 -0.0009 -0.0003 -0.0085 -0.0043 0.0161 -0.0736
40 Cl :fxxz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921
41 Cl :fyyz -0.0001 -0.0016 -0.0016 -0.0133 -0.0190 -0.3775 -0.0921
42 Cl :fzzz -0.0001 -0.0014 -0.0018 -0.0168 -0.0220 -0.3051 -0.3384
43 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001
44 Cl :g500 -0.0001 0.0024 0.0024 -0.0092 -0.0117 -0.0224 0.0002
45 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697
46 Cl :g500 -0.0000 0.0012 0.0012 -0.0046 -0.0058 -0.0112 0.0001
47 Cl :g500 -0.0000 0.0010 0.0008 0.0032 0.0058 -0.0025 -0.0697
48 Cl :g500 -0.0000 -0.0002 -0.0003 0.0093 0.0126 -0.0027 -0.0526
Orbital 8 9 10 11 12 13 14
1 H :s 0.2480 -0.0000 0.0697 -0.8491 0.9459 -0.9991 0.9134
2 H :s -4.1328 -0.0000 2.3468 14.0071 1.0920 -15.2354 2.3064
3 H :s -12.4396 -0.0000 -9.6743 70.3794 3.3449 -55.0545 49.9653
4 H :s 5.3995 -0.0000 -7.2284 0.5635 -1.3328 3.8365 5.8888
5 H :pz 0.1354 0.0000 -0.3880 -0.5383 -0.4770 0.5342 0.1801
6 H :pz -1.8370 0.0000 2.6179 4.7513 0.1609 -6.6924 -1.1401
7 H :pz -3.0873 -0.0000 -2.8008 10.5308 -4.3667 -12.6322 12.9914
8 H :dxx 0.0025 -0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228
9 H :dyy 0.0025 0.0017 -0.0138 -0.0316 0.0066 0.0122 0.0228
10 H :dzz -0.0392 0.0000 0.0233 0.0145 0.0757 -0.1187 0.0178
11 H :dxx -0.2565 0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241
12 H :dyy -0.2565 -0.0322 -0.1334 0.7098 0.7419 -0.9574 0.8241
13 H :dzz -0.5263 0.0000 -0.0393 0.6396 -0.0111 -1.8803 1.1078
14 H :fxxz 0.0587 0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056
15 H :fyyz 0.0587 -0.0044 -0.1662 -0.2294 -0.1953 0.2240 0.1056
16 H :fzzz 0.0495 -0.0000 -0.1636 -0.2509 -0.1508 0.1994 0.1265
17 Cl :s -0.0107 0.0000 0.0089 -0.0088 0.0061 -0.0162 -0.0248
18 Cl :s -0.1792 0.0000 0.1500 -0.1638 0.1114 -0.2932 -0.5086
19 Cl :s -0.2934 0.0000 0.0901 -0.4964 0.2920 -1.2396 -1.8790
20 Cl :s 5.2433 -0.0000 -9.2820 7.0043 2.1826 9.8366 22.1938
21 Cl :s 15.6747 0.0000 9.9022 -70.2213 -3.9889 54.5567 -67.5591
22 Cl :s -24.1252 0.0000 26.3395 -3.0616 3.7015 -26.5193 -30.1705
23 Cl :pz -0.0127 -0.0000 0.3214 0.4864 0.3428 -0.0657 -0.3581
24 Cl :pz 0.1235 -0.0000 1.3399 2.0698 0.9350 -0.5678 -1.0305
25 Cl :pz -1.5699 0.0000 -0.6876 0.1407 -8.5022 -5.8139 2.0198
26 Cl :pz -6.6592 -0.0000 2.0980 41.4092 26.9363 -27.7654 15.7242
27 Cl :pz 1.6252 0.0000 -3.9960 2.2853 -1.4438 0.3090 4.2012
28 Cl :dxx 0.0431 -0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036
29 Cl :dyy 0.0431 0.0724 -0.1558 0.1971 -0.0132 0.1640 0.2036
30 Cl :dzz 0.2640 -0.0000 -0.0354 -0.1709 -0.3335 0.2012 0.4338
31 Cl :dxx 0.4603 -0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545
32 Cl :dyy 0.4603 0.0605 -0.9875 1.5067 -0.1668 0.2066 3.1545
33 Cl :dzz 0.9677 0.0000 -2.0402 -1.0047 1.8335 3.0248 3.8330
34 Cl :dxx 3.4702 -0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748
35 Cl :dyy 3.4702 0.4888 -3.1099 -1.7133 -0.0843 6.4908 3.5748
36 Cl :dzz 4.6554 0.0000 -1.7253 -8.4592 -3.4668 10.9448 -0.8109
37 Cl :fxxz 0.0432 0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949
38 Cl :fyyz 0.0432 -0.0065 -0.0802 -0.1396 -0.0890 0.1179 0.0949
39 Cl :fzzz -0.0060 -0.0000 0.0212 0.1264 -0.1899 -0.0402 -0.0665
40 Cl :fxxz 0.1825 0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729
41 Cl :fyyz 0.1825 -0.0239 -0.7029 -1.7950 -2.6579 0.5673 0.6729
42 Cl :fzzz 0.0421 0.0000 -0.7089 -0.8325 -2.1473 0.0085 0.8412
43 Cl :g500 0.0197 0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827
44 Cl :g500 0.0393 -0.0000 -0.0939 0.1151 0.0224 0.0974 0.1654
45 Cl :g500 0.0632 0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094
46 Cl :g500 0.0197 -0.0079 -0.0469 0.0576 0.0112 0.0487 0.0827
47 Cl :g500 0.0632 -0.0002 -0.0260 0.1068 -0.1832 0.0474 0.1094
48 Cl :g500 0.0494 0.0000 0.0063 -0.0362 -0.2203 0.0165 0.0599
Orbital 15
11 H :dxx 0.1537
12 H :dyy -0.1537
14 H :fxxz 0.0203
15 H :fyyz -0.0203
28 Cl :dxx 0.4478
29 Cl :dyy -0.4478
31 Cl :dxx -0.8540
32 Cl :dyy 0.8540
34 Cl :dxx -0.5251
35 Cl :dyy 0.5251
37 Cl :fxxz 0.0169
38 Cl :fyyz -0.0169
40 Cl :fxxz 0.1341
41 Cl :fyyz -0.1341
43 Cl :g500 0.1485
45 Cl :g500 0.1223
46 Cl :g500 -0.1485
47 Cl :g500 -0.1223
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :px 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671
2 H :px -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325
3 H :px 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437
4 H :dxz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700
5 H :dxz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988
6 H :fxxx 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
7 H :fxyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
8 H :fxzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771
9 Cl :px 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613
10 Cl :px -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569
11 Cl :px 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561
12 Cl :px 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617
13 Cl :px 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168
14 Cl :dxz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655
15 Cl :dxz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410
16 Cl :dxz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502
17 Cl :fxxx -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
18 Cl :fxyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
19 Cl :fxzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609
20 Cl :fxxx -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
21 Cl :fxyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
22 Cl :fxzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401
23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096
Orbital 8 9 10 11 12
1 H :px 0.0000 0.9427 0.1225 -1.1810 -0.5017
2 H :px -0.0000 -6.7493 -0.0974 2.2419 -4.1350
3 H :px -0.0000 -7.8050 0.1281 -3.6235 -3.8314
4 H :dxz -0.0000 -0.1107 0.0573 -0.1327 -0.2484
5 H :dxz -0.0000 -1.5480 0.3194 -2.9690 -2.0379
6 H :fxxx -0.0023 0.3216 0.0270 -0.3953 -0.2129
7 H :fxyy 0.0070 0.3216 0.0270 -0.3953 -0.2129
8 H :fxzz 0.0000 0.2941 0.0855 -0.6505 -0.2798
9 Cl :px -0.0000 -0.6839 0.8951 0.5650 -0.9234
10 Cl :px -0.0000 -2.3434 4.2763 2.0372 -2.9846
11 Cl :px 0.0000 2.9373 -11.5656 -0.4882 5.7981
12 Cl :px 0.0000 9.7290 30.5683 9.8246 3.4488
13 Cl :px 0.0000 0.8004 -2.6470 -0.6566 0.9088
14 Cl :dxz 0.0000 0.0098 0.0248 0.5082 0.2070
15 Cl :dxz -0.0000 -2.8662 0.3578 -4.1058 -3.6693
16 Cl :dxz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453
17 Cl :fxxx -0.0207 -0.0564 -0.1633 -0.1364 -0.0361
18 Cl :fxyy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361
19 Cl :fxzz -0.0000 0.2722 -0.2167 0.2994 0.3408
20 Cl :fxxx 0.2169 -0.6313 -4.1589 -1.0384 -0.0784
21 Cl :fxyy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784
22 Cl :fxzz 0.0000 1.6356 -4.0820 -1.4212 1.2117
23 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233
24 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233
25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :py 0.0021 0.0217 0.3257 -0.2536 -0.1077 0.9948 -0.5671
2 H :py -0.0009 -0.0169 -1.5676 0.4347 2.4959 -5.3388 0.9325
3 H :py 0.0005 0.0215 -0.1816 -0.8685 8.3959 -2.5305 -1.2437
4 H :dyz 0.0015 0.0041 -0.0033 -0.0237 0.0970 -0.0377 -0.0700
5 H :dyz 0.0006 0.0007 -0.2419 -0.2456 1.4330 -0.9968 -0.7988
6 H :fxxy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
7 H :fyyy 0.0001 0.0034 0.1155 -0.0907 -0.0485 0.3644 -0.2210
8 H :fyzz 0.0006 0.0041 0.1138 -0.1034 0.0452 0.3440 -0.2771
9 Cl :py 0.9750 -0.0063 0.8970 0.1763 -0.1166 2.2993 0.3613
10 Cl :py -0.0829 0.9753 3.5571 0.6660 -0.5488 7.1915 1.1569
11 Cl :py 0.0455 0.0087 -4.3208 -0.5334 -1.0830 -12.1506 -1.2561
12 Cl :py 0.0503 -0.0258 9.1823 2.0226 -7.7806 28.8074 5.4617
13 Cl :py 0.0180 0.0059 -3.0392 -0.2750 -0.3650 -3.9414 -0.5168
14 Cl :dyz -0.0083 -0.0227 -0.0491 0.1936 0.0887 -0.0118 -0.7655
15 Cl :dyz 0.0269 0.0366 -0.2601 -0.5222 2.1384 -1.4267 -0.1410
16 Cl :dyz -0.0004 -0.0102 -0.1189 0.6454 3.9093 -1.3109 0.7502
17 Cl :fxxy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
18 Cl :fyyy -0.0022 -0.0001 -0.0310 -0.0137 0.0401 -0.1049 -0.0586
19 Cl :fyzz -0.0022 0.0011 0.0214 0.0509 -0.1846 0.0796 0.1609
20 Cl :fxxy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
21 Cl :fyyy -0.0013 0.0013 -1.1433 -0.2058 0.3229 -3.5165 -0.6528
22 Cl :fyzz -0.0013 0.0059 -1.0240 -0.1642 -0.4615 -2.9569 -0.5401
23 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
24 Cl :g500 -0.0027 -0.0052 -0.0105 0.0310 -0.0820 0.0221 -0.1631
25 Cl :g500 -0.0027 -0.0049 -0.0302 0.0159 0.0107 -0.0584 -0.2096
Orbital 8 9 10 11 12
1 H :py 0.0000 0.9427 0.1225 -1.1810 -0.5017
2 H :py -0.0000 -6.7493 -0.0974 2.2419 -4.1350
3 H :py 0.0000 -7.8050 0.1281 -3.6235 -3.8314
4 H :dyz 0.0000 -0.1107 0.0573 -0.1327 -0.2484
5 H :dyz -0.0000 -1.5480 0.3194 -2.9690 -2.0379
6 H :fxxy 0.0070 0.3216 0.0270 -0.3953 -0.2129
7 H :fyyy -0.0023 0.3216 0.0270 -0.3953 -0.2129
8 H :fyzz 0.0000 0.2941 0.0855 -0.6505 -0.2798
9 Cl :py -0.0000 -0.6839 0.8951 0.5650 -0.9234
10 Cl :py -0.0000 -2.3434 4.2763 2.0372 -2.9846
11 Cl :py 0.0000 2.9373 -11.5656 -0.4882 5.7981
12 Cl :py -0.0000 9.7290 30.5683 9.8246 3.4488
13 Cl :py 0.0000 0.8004 -2.6470 -0.6566 0.9088
14 Cl :dyz 0.0000 0.0098 0.0248 0.5082 0.2070
15 Cl :dyz -0.0000 -2.8662 0.3578 -4.1058 -3.6693
16 Cl :dyz 0.0000 -3.8208 -0.0618 -0.7513 -0.9453
17 Cl :fxxy 0.0622 -0.0564 -0.1633 -0.1364 -0.0361
18 Cl :fyyy -0.0207 -0.0564 -0.1633 -0.1364 -0.0361
19 Cl :fyzz 0.0000 0.2722 -0.2167 0.2994 0.3408
20 Cl :fxxy -0.6506 -0.6313 -4.1589 -1.0384 -0.0784
21 Cl :fyyy 0.2169 -0.6313 -4.1589 -1.0384 -0.0784
22 Cl :fyzz 0.0000 1.6356 -4.0820 -1.4212 1.2117
23 Cl :g500 0.0079 0.0938 -0.0199 0.3179 -0.0233
24 Cl :g500 -0.0026 0.0938 -0.0199 0.3179 -0.0233
25 Cl :g500 0.0000 -0.1034 -0.0211 0.2962 -0.2548
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 H :dxy 0.0034 -0.0001 0.0128 -0.0293 0.0000 0.0200 -0.0867
2 H :dxy -0.0643 -0.3074 -0.4712 3.1431 0.0000 0.1706 -0.5928
3 H :fxyz -0.0088 -0.0405 -0.0332 0.3476 0.0000 0.0494 -0.0372
4 Cl :dxy 0.1449 -0.8957 0.1427 -0.2834 0.0000 -0.3659 -0.0005
5 Cl :dxy 0.1210 1.7081 -0.1001 -1.1036 -0.0000 -2.5921 0.0222
6 Cl :dxy 0.9775 1.0501 -0.0795 -0.3395 0.0000 -0.6146 0.0020
7 Cl :fxyz -0.0130 -0.0337 0.0374 0.4139 0.0000 0.1093 0.9214
8 Cl :fxyz -0.0477 -0.2681 -1.2825 1.4788 -0.0000 0.0411 -0.8627
9 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 -0.2887 0.4557 -0.0273
10 Cl :g500 -0.0158 -0.2970 0.0412 -0.0256 0.2887 0.4557 -0.0273
11 Cl :g500 -0.0004 -0.2446 0.1311 -0.3623 0.0000 0.2461 0.5291
Orbital 8 9 10
1 H :dxy 0.1882 -0.4434 0.0431
2 H :dxy 2.7976 2.4443 0.3631
3 H :fxyz 0.4376 1.6383 0.1766
4 Cl :dxy 0.0533 0.4247 -7.4366
5 Cl :dxy -1.3213 -4.8489 25.6536
6 Cl :dxy -0.1521 -0.1235 -0.3621
7 Cl :fxyz 1.3663 0.9513 0.1734
8 Cl :fxyz 0.8832 0.7285 0.1210
9 Cl :g500 0.0964 0.3849 -2.6307
10 Cl :g500 0.0964 0.3849 -2.6307
11 Cl :g500 -1.1218 0.0806 -2.7240
Total CPU time used in SIRIUS : 1.78 seconds
Total wall time used in SIRIUS : 0.52 seconds
Date and time (Linux) : Wed Jan 22 18:03:27 2020
Host name : nazare095.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -104.8041
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -10.5963
Freezing HF-orbital 3 of symmetry 1 and with orbital energy -8.0860
Freezing HF-orbital 49 of symmetry 2 and with orbital energy -8.0413
Freezing HF-orbital 74 of symmetry 3 and with orbital energy -8.0413
In total frozen-core per symmetry-class: 3 1 1 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster MP2 energy : -459.2610165399678976
Iter. 1: Coupled cluster CC2 energy : -459.2609951851497385
Iter. 2: Coupled cluster CC2 energy : -459.2615052597275280
Iter. 3: Coupled cluster CC2 energy : -459.2615709856336821
Iter. 4: Coupled cluster CC2 energy : -459.2615656380403948
Iter. 5: Coupled cluster CC2 energy : -459.2615654288764517
Iter. 6: Coupled cluster CC2 energy : -459.2615656306396090
Iter. 7: Coupled cluster CC2 energy : -459.2615656192575102
Iter. 8: Coupled cluster CC2 energy : -459.2615656180315682
CC2 energy converged to within 0.10D-07 is -459.261565618032
Final 2-norm of the CC vector function: 4.53632468D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0351469041
Total MP2 energy: -459.2610165400
Total CC2 energy: -459.2615656180
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5264857441 14.3264058629
2 0.5673319299 15.4378871187
3 0.5736976049 15.6111059482
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.735079873961922
@@ 1 2 -458.694233688144038
@@ 1 3 -458.687868013098864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6948 %
Double Excitation Contribution : 2.3052 %
||T1||/||T2|| : 6.5100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.693353 |
| 3 3 | 1 1 | 110 | | -0.693353 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.047624 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.047624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.197681
Printed all double excitations greater than 0.030366
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9102 %
Double Excitation Contribution : 3.0898 %
||T1||/||T2|| : 5.6004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.568188 |
| 1 1 | 2 2 | 45 | | -0.210360 |
| 2 2 | 1 1 | 87 | | -0.528618 |
| 3 3 | 1 1 | 110 | | -0.528618 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.039608 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.039608 |
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | -0.038639 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | -0.059840 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.038639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7312 %
Double Excitation Contribution : 4.2688 %
||T1||/||T2|| : 4.7356
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.779873 |
| 2 2 | 1 1 | 87 | | 0.384820 |
| 3 3 | 1 1 | 110 | | 0.384820 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.048380 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.048380 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.044107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195685
Printed all double excitations greater than 0.041322
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 87
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 44
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4931440176 13.4191313346
2 0.5144679468 13.9993849649
3 0.5281094452 14.3705890175
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.768421600401155
@@ 1 2 -458.747097671202653
@@ 1 3 -458.733456172857927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4191 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4314 %
Double Excitation Contribution (+/-): 0.2313 % / 0.3373 %
||T1||/||T2|| : 13.2236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.665789 |
| 3 3 | 1 1 | 110 | | 0.665789 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.028621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.199431
Printed all double excitations greater than 0.015081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2558 %
Double Excitation Contribution (+/-): 0.1823 % / 0.5619 %
||T1||/||T2|| : 11.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.691548 |
| 3 3 | 1 1 | 110 | | 0.691548 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.035967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4743 %
Double Excitation Contribution (+/-): 0.1525 % / 0.3732 %
||T1||/||T2|| : 13.7558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 2 1 | 88 | | 0.653231 |
| 3 3 | 2 1 | 111 | | 0.653231 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003859 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003070 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003477 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.003630 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004859 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.003462 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.003459 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004508 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.005526 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003054 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.003339 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.006093 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003003 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.004622 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.003956 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003023 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.006879 |
| 2 1 2 1 | 5 2 1 2 | 91 45 | (+) 4140 | -0.003269 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.003072 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (+) 3874 | -0.003153 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.003509 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003577 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.003805 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.002992 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003283 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.004259 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003093 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.004135 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003420 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.004337 |
| 2 1 2 1 | 2 7 1 2 | 88 50 | (-) 3878 | -0.003072 |
| 2 1 2 1 | 5 7 1 2 | 91 50 | (+) 4145 | 0.003181 |
| 2 1 2 1 | 2 11 1 2 | 88 54 | (+) 3882 | -0.002963 |
| 2 1 2 1 | 2 12 1 2 | 88 55 | (+) 3883 | 0.002950 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003477 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.003630 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004859 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.003462 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.003459 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004508 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.005526 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003054 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.003339 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.006093 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003003 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.004622 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.003956 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003023 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.006879 |
| 3 1 3 1 | 5 2 1 2 | 114 45 | (+) 6486 | -0.003269 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.003072 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (+) 6151 | -0.003153 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.003509 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003577 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.003805 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.002992 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003283 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.004259 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003093 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.004135 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003420 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.004337 |
| 3 1 3 1 | 2 7 1 2 | 111 50 | (-) 6155 | -0.003072 |
| 3 1 3 1 | 5 7 1 2 | 114 50 | (+) 6491 | 0.003181 |
| 3 1 3 1 | 2 11 1 2 | 111 54 | (+) 6159 | 0.002963 |
| 3 1 3 1 | 2 12 1 2 | 111 55 | (+) 6160 | 0.002950 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.009706 |
| 2 2 2 2 | 5 1 1 1 | 91 87 | (-) 4182 | -0.003248 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.004869 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.007397 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.004437 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.007051 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004693 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (-) 6528 | -0.002982 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.004437 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.007051 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.006563 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003421 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.003844 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004343 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.006563 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003421 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.003844 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003654 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004693 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (-) 6086 | 0.002982 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003654 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004343 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.009706 |
| 3 3 3 3 | 5 1 1 1 | 114 110 | (-) 6551 | -0.003248 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.004869 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003620 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003866 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.004418 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003063 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.004621 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.010253 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.002967 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.004833 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.007426 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003349 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.004820 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.006304 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.003166 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004508 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.010253 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.004833 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.007426 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.004820 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (+) 12989 | -0.002963 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.006304 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003543 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003382 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.009688 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003382 |
| 4 1 3 2 | 3 10 1 1 | 92 56 | (+) 13020 | 0.003059 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.009688 |
| 4 1 3 2 | 2 11 1 1 | 91 57 | (+) 12930 | 0.003059 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003543 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003620 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003866 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.004418 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004508 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.010253 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.004833 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.007426 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.004820 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (+) 15029 | -0.002963 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.006304 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003063 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.004621 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.010253 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.002967 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.004833 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.007426 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003349 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.004820 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.006304 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.003166 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003543 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.199474
Printed all double excitations greater than 0.002900
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3795406568 10.3278266364
2 0.4580073561 12.4630141376
3 0.5236243137 14.2485423827
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.882024961199591
@@ 2 2 -458.803558261940452
@@ 2 3 -458.737941304298715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0389 %
Double Excitation Contribution : 2.9611 %
||T1||/||T2|| : 5.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.960748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.077181 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3055 %
Double Excitation Contribution : 2.6945 %
||T1||/||T2|| : 6.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.890992 |
| 1 2 | 3 1 | 49 | | -0.325302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.045679 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.048368 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.056970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2725 %
Double Excitation Contribution : 2.7275 %
||T1||/||T2|| : 5.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.384602 |
| 1 2 | 3 1 | 49 | | 0.851453 |
| 1 2 | 5 1 | 51 | | 0.226254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.050033 |
| 2 1 1 1 | 23 22 2 2 | 46 65 | 6446 | 0.033807 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.036822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033030
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
Start vector guessed from diagonal
... selected element no. 49
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3681983736 10.0191874099
2 0.4289151369 11.6713745840
3 0.5051380704 13.7455061137
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.893367244416652
@@ 2 2 -458.832650481118890
@@ 2 3 -458.756427547595763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1580 %
Double Excitation Contribution (+/-): 0.2284 % / 0.6135 %
||T1||/||T2|| : 10.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.942219 |
| 1 2 | 3 1 | 49 | | 0.284731 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.028996 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.020700 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.027514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3207 %
Double Excitation Contribution (+/-): 0.1688 % / 0.5105 %
||T1||/||T2|| : 12.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.207018 |
| 1 2 | 2 1 | 48 | | 0.765920 |
| 1 2 | 3 1 | 49 | | -0.484243 |
| 1 2 | 5 1 | 51 | | -0.300658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.017904 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.2140 % / 0.6039 %
||T1||/||T2|| : 11.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.596599 |
| 1 2 | 3 1 | 49 | | 0.729703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.020393 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.023124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018087
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3795406568 10.3278266364
2 0.4580073561 12.4630141376
3 0.5236243137 14.2485423827
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.882024961199647
@@ 3 2 -458.803558261940680
@@ 3 3 -458.737941304298545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0389 %
Double Excitation Contribution : 2.9611 %
||T1||/||T2|| : 5.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.960748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057495 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.077181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197017
Printed all double excitations greater than 0.034416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3055 %
Double Excitation Contribution : 2.6945 %
||T1||/||T2|| : 6.0094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.890992 |
| 1 3 | 3 1 | 60 | | -0.325302 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.048368 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.045679 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.056970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2725 %
Double Excitation Contribution : 2.7275 %
||T1||/||T2|| : 5.9719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.384602 |
| 1 3 | 3 1 | 60 | | 0.851453 |
| 1 3 | 5 1 | 62 | | 0.226254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.036822 |
| 1 1 3 1 | 18 36 1 2 | 75 79 | 7875 | 0.033807 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.050033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197254
Printed all double excitations greater than 0.033030
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 58
Start vector guessed from diagonal
... selected element no. 59
Start vector guessed from diagonal
... selected element no. 60
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3681983736 10.0191874099
2 0.4289151369 11.6713745840
3 0.5051380704 13.7455061137
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.893367244416709
@@ 3 2 -458.832650481118833
@@ 3 3 -458.756427547596559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1580 %
Double Excitation Contribution (+/-): 0.2284 % / 0.6135 %
||T1||/||T2|| : 10.8521
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.942219 |
| 1 3 | 3 1 | 60 | | 0.284731 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.027514 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.028996 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.020700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.199156
Printed all double excitations greater than 0.018352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3207 %
Double Excitation Contribution (+/-): 0.1688 % / 0.5105 %
||T1||/||T2|| : 12.0919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.207018 |
| 1 3 | 2 1 | 59 | | 0.765920 |
| 1 3 | 3 1 | 60 | | -0.484243 |
| 1 3 | 5 1 | 62 | | -0.300658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.017904 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016484
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1821 %
Double Excitation Contribution (+/-): 0.2140 % / 0.6039 %
||T1||/||T2|| : 11.0121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.596599 |
| 1 3 | 3 1 | 60 | | 0.729703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.020393 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.023124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.199180
Printed all double excitations greater than 0.018087
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5264858787 14.3264095270
2 0.5300266880 14.4227598482
3 0.5899907169 16.0544640776
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.735079739311345
@@ 4 2 -458.731538930051215
@@ 4 3 -458.671574901143060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1974 %
Double Excitation Contribution : 2.8026 %
||T1||/||T2|| : 5.8891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691585 |
| 3 2 | 1 1 | 23 | | 0.691586 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.044743 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.050258 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.044743 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.050257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197177
Printed all double excitations greater than 0.033482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3380 %
Double Excitation Contribution : 2.6620 %
||T1||/||T2|| : 6.0470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.690126 |
| 3 2 | 1 1 | 23 | | -0.690125 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.042021 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.042021 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.042021 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.042021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032631
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6937 %
Double Excitation Contribution : 2.3063 %
||T1||/||T2|| : 6.5084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.690958 |
| 3 2 | 2 1 | 24 | | 0.691003 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.007214 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 101 | 0.007214 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.009270 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.008706 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.009269 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.006358 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.008705 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.006358 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.008244 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.022748 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.011599 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.010664 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.008322 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.012005 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.019403 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.008367 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.010348 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.013174 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.022748 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.010664 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.019403 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.010348 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.013173 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.022747 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.019401 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.010663 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.010348 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.013174 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.008320 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.008243 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.012004 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.022747 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.019400 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.011598 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.008366 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.010663 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.010347 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.013173 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.006912 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.008884 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.013030 |
| 4 1 2 2 | 3 3 1 1 | 49 49 | 4849 | -0.006429 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.006912 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.008882 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | 5957 | -0.006429 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.006912 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.008883 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.013030 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.007729 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.013029 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | 6749 | -0.006429 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.007728 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.007461 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.007461 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007728 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007729 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.006912 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.008882 |
| 1 1 3 2 | 35 14 1 1 | 92 60 | 5992 | 0.006429 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.007461 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.013029 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.007461 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.011735 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.006919 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.006200 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.010533 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.007470 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.012689 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009384 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.007661 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.009110 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.016090 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | 13477 | -0.007923 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011475 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009331 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.013042 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008117 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007187 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.011735 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.006920 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.011723 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.007171 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.011724 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.009068 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.007171 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.013042 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | 13784 | -0.007234 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.011723 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.007171 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.006200 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.011736 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.010271 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.006329 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.006920 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.021235 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.010711 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.011639 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.013043 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010577 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.010050 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008250 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.013042 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.011715 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.009067 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.007171 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.011714 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | -0.006199 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.011735 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.010270 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.006329 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.006919 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.012688 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009383 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.013042 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.016088 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011473 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009330 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.013042 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | 16843 | 0.007234 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | -0.006199 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.010531 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.011722 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.021234 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.010710 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.011638 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.013042 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.007469 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.007661 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.009110 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010576 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | 16513 | 0.007923 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.010049 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008250 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.013042 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008116 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.197680
Printed all double excitations greater than 0.006075
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5144681812 13.9993913413
2 0.5312236960 14.4553320931
3 0.5617498793 15.2859917954
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.747097436872878
@@ 4 2 -458.730341922039258
@@ 4 3 -458.699815738736277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2558 %
Double Excitation Contribution (+/-): 0.1823 % / 0.5619 %
||T1||/||T2|| : 11.5490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.691547 |
| 3 2 | 1 1 | 23 | | 0.691546 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.019345 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.019345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1432 %
Double Excitation Contribution (+/-): 0.1935 % / 0.6633 %
||T1||/||T2|| : 10.7572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.697457 |
| 3 2 | 1 1 | 23 | | 0.697460 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.024068 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.024068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4680 %
Double Excitation Contribution (+/-): 0.1189 % / 0.4131 %
||T1||/||T2|| : 13.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.688951 |
| 3 2 | 2 1 | 24 | | 0.688970 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003662 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003662 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004556 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.004255 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004555 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003020 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.004254 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003020 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.002969 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004329 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006154 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.002976 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.003975 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005183 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003363 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | (-) 2457 | -0.003491 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004155 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.010569 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.005110 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003227 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004194 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.008202 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.004856 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.005778 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004155 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.010568 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004194 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.008202 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.005110 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.004856 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.005778 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.002969 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004329 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006154 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005182 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.002976 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003363 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.003975 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | (-) 6725 | -0.003490 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003227 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | (-) 4653 | -0.003260 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.004937 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004712 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.003729 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.004696 |
| 4 1 2 2 | 11 14 1 1 | 57 60 | (-) 5957 | -0.003123 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004512 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.003729 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.004808 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.004697 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.006271 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.003752 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006385 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.006271 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004653 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (-) 6749 | -0.003123 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.003752 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004003 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (+) 6950 | 0.003155 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.003719 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003527 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003528 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.003719 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004712 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | (-) 6390 | 0.003260 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.004936 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.003364 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.005005 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.004686 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.006064 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004110 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (+) 13149 | -0.003596 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004547 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (+) 13214 | 0.003224 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.003617 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.004361 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006270 |
| 4 1 1 1 | 3 8 2 2 | 14 51 | (+) 13414 | 0.002983 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (+) 13477 | -0.003239 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003782 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005624 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004581 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (+) 13742 | 0.003114 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.003937 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.003480 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005582 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003630 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.003400 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.005714 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.004416 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.002990 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.003507 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.006403 |
| 3 1 2 1 | 2 4 1 2 | 24 47 | (+) 13152 | 0.003408 |
| 3 1 2 1 | 22 13 1 2 | 44 56 | (-) 13784 | 0.003346 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.003642 |
| 2 1 3 1 | 2 2 1 2 | 47 45 | (+) 13039 | 0.003045 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005205 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.005760 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.005017 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.003092 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.003413 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.010601 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.003807 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.005350 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.004372 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.004869 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | (-) 13519 | -0.003995 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | (-) 13522 | 0.003307 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004489 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.004416 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.002990 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.003507 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (+) 16820 | -0.003408 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004488 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.003365 |
| 3 2 2 2 | 1 4 1 1 | 23 90 | (+) 16075 | 0.003045 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005205 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.005760 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.005017 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.003092 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.003412 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005581 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.006063 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004547 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.006402 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004110 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006270 |
| 3 2 2 2 | 10 9 1 1 | 32 95 | (+) 16424 | 0.003596 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003630 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005624 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (+) 16558 | -0.002983 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004581 |
| 3 2 2 2 | 21 15 1 1 | 43 101 | (-) 16843 | 0.003346 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.003643 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.005005 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.004685 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.003400 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.005713 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.010599 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.003807 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.005350 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.004372 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (+) 16250 | 0.003224 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003617 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.004361 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.004869 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (+) 16513 | -0.003239 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003782 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | (-) 16578 | -0.003995 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | (-) 16581 | 0.003307 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (+) 16778 | 0.003114 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.003937 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.003480 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199467
Printed all double excitations greater than 0.002918
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -459.2615656180315682
Iter. 1: Coupled cluster CCSD energy : -459.2754196022384576
Iter. 2: Coupled cluster CCSD energy : -459.2794552065458333
Iter. 3: Coupled cluster CCSD energy : -459.2794535076073430
Iter. 4: Coupled cluster CCSD energy : -459.2794368186885094
Iter. 5: Coupled cluster CCSD energy : -459.2794358350360540
Iter. 6: Coupled cluster CCSD energy : -459.2794357538561485
Iter. 7: Coupled cluster CCSD energy : -459.2794361774660956
Iter. 8: Coupled cluster CCSD energy : -459.2794361607933524
Iter. 9: Coupled cluster CCSD energy : -459.2794361568072077
CCSD energy converged to within 0.10D-07 is -459.279436156807
Final 2-norm of the CC vector function: 3.32279239D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.2615656180
Total CCSD energy: -459.2794361568
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235156452 14.2455853622
2 0.5630749745 15.3220494698
3 0.5689645099 15.4823118812
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.755920511580655
@@ 1 2 -458.716361182318792
@@ 1 3 -458.710471646889289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7998 %
Double Excitation Contribution : 3.2002 %
||T1||/||T2|| : 5.4998
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.689862 |
| 3 3 | 1 1 | 110 | | -0.689862 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.053738 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.053738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.196774
Printed all double excitations greater than 0.035778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7271 %
Double Excitation Contribution : 5.2729 %
||T1||/||T2|| : 4.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.829540 |
| 2 2 | 1 1 | 87 | | -0.295190 |
| 3 3 | 1 1 | 110 | | -0.295190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.050446 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.055247 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.049911 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.055247 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.049911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.194656
Printed all double excitations greater than 0.045926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0016 %
Double Excitation Contribution : 4.9984 %
||T1||/||T2|| : 4.3596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.453068 |
| 1 1 | 2 2 | 45 | | 0.257611 |
| 2 2 | 1 1 | 87 | | 0.574844 |
| 3 3 | 1 1 | 110 | | 0.574844 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.044937 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.064969 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.044937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194937
Printed all double excitations greater than 0.044714
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4920020221 13.3880560564
2 0.5125013166 13.9458702353
3 0.5251729769 14.2906836498
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.787434134671173
@@ 1 2 -458.766934840165277
@@ 1 3 -458.754263179954137
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2818 %
Double Excitation Contribution (+/-): 0.2723 % / 0.4459 %
||T1||/||T2|| : 11.7575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.662865 |
| 3 3 | 1 1 | 110 | | 0.662865 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.031770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.199281
Printed all double excitations greater than 0.016949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0584 %
Double Excitation Contribution (+/-): 0.1698 % / 0.7718 %
||T1||/||T2|| : 10.2568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.689733 |
| 3 3 | 1 1 | 110 | | 0.689733 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.039879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2627 %
Double Excitation Contribution (+/-): 0.1669 % / 0.5704 %
||T1||/||T2|| : 11.6033
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.200284 |
| 1 1 | 3 2 | 46 | | -0.200095 |
| 2 2 | 2 1 | 88 | | 0.647501 |
| 3 3 | 2 1 | 111 | | 0.647501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.004764 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.003745 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.003670 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003465 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004575 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.004546 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.004902 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004486 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004279 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.006934 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.003837 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.007077 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.006135 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.004935 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.008480 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.003954 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.006522 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.003828 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004539 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004350 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (+) 4324 | 0.003522 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005313 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | -0.003792 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003517 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.004878 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.003969 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005296 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003465 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004575 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.004546 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.004902 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004486 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004279 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.006934 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.003837 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.007077 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.006135 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.004935 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.008480 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.003954 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.006522 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.003828 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004539 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004350 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (+) 6716 | 0.003522 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005313 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | -0.003792 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003517 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.004878 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.003969 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005296 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.012538 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.005854 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.008389 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.005579 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.007957 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004512 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.005579 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.007957 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007176 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003509 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004060 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004731 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007176 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003509 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004060 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003742 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004512 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003742 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004731 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.012538 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.005854 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003649 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003703 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005317 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.003948 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.005535 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.012510 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.003936 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006435 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.010267 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.003904 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006418 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007651 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004006 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004279 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.012510 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006435 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.010267 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006418 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007651 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003675 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003774 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010167 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003774 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010167 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003675 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003649 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003703 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005317 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004279 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.012510 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006435 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.010267 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006418 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007651 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.003948 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.005535 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.012510 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.003936 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006435 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.010267 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.003904 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006418 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007651 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004006 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003675 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.199261
Printed all double excitations greater than 0.003435
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3785648724 10.3012741907
2 0.4552460747 12.3878758474
3 0.5202446649 14.1565774602
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.900871284426557
@@ 2 2 -458.824190082154701
@@ 2 3 -458.759191491892238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3183 %
Double Excitation Contribution : 3.6817 %
||T1||/||T2|| : 5.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.954856 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.081928 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.039950 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.057302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3365 %
Double Excitation Contribution : 3.6635 %
||T1||/||T2|| : 5.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.880030 |
| 1 2 | 3 1 | 49 | | -0.332427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.045830 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.052042 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.061914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1991 %
Double Excitation Contribution : 3.8009 %
||T1||/||T2|| : 5.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.394801 |
| 1 2 | 3 1 | 49 | | 0.837932 |
| 1 2 | 5 1 | 51 | | 0.228497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.057795 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.039706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3670372508 9.9875916497
2 0.4267428952 11.6122648789
3 0.5028756131 13.6839415167
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.912398906049589
@@ 2 2 -458.852693261653542
@@ 2 3 -458.776560543749156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9948 %
Double Excitation Contribution (+/-): 0.2163 % / 0.7889 %
||T1||/||T2|| : 9.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938027 |
| 1 2 | 3 1 | 49 | | 0.293939 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.031234 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.028469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.1659 % / 0.7133 %
||T1||/||T2|| : 10.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.216079 |
| 1 2 | 2 1 | 48 | | 0.760761 |
| 1 2 | 3 1 | 49 | | -0.483778 |
| 1 2 | 5 1 | 51 | | -0.305637 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.024635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.2072 % / 0.8226 %
||T1||/||T2|| : 9.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.599187 |
| 1 2 | 3 1 | 49 | | 0.724258 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.021469 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.025014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020295
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3785648724 10.3012741908
2 0.4552460747 12.3878758475
3 0.5202446649 14.1565774602
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.900871284425818
@@ 3 2 -458.824190082152427
@@ 3 3 -458.759191491892523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3183 %
Double Excitation Contribution : 3.6817 %
||T1||/||T2|| : 5.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.954856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.057302 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.081928 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.039950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196284
Printed all double excitations greater than 0.038375
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3365 %
Double Excitation Contribution : 3.6635 %
||T1||/||T2|| : 5.1280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.880030 |
| 1 3 | 3 1 | 60 | | -0.332427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.052042 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.045830 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.061914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.196302
Printed all double excitations greater than 0.038280
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1991 %
Double Excitation Contribution : 3.8009 %
||T1||/||T2|| : 5.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.394801 |
| 1 3 | 3 1 | 60 | | 0.837932 |
| 1 3 | 5 1 | 62 | | 0.228497 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.039706 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.057795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3670372508 9.9875916498
2 0.4267428952 11.6122648789
3 0.5028756131 13.6839415168
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.912398906048963
@@ 3 2 -458.852693261653030
@@ 3 3 -458.776560543747962
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9948 %
Double Excitation Contribution (+/-): 0.2163 % / 0.7889 %
||T1||/||T2|| : 9.9239
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938027 |
| 1 3 | 3 1 | 60 | | 0.293939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.028469 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.031234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198992
Printed all double excitations greater than 0.020052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6123 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1208 %
Double Excitation Contribution (+/-): 0.1659 % / 0.7133 %
||T1||/||T2|| : 10.6179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.216079 |
| 1 3 | 2 1 | 59 | | 0.760761 |
| 1 3 | 3 1 | 60 | | -0.483778 |
| 1 3 | 5 1 | 62 | | -0.305637 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.024635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9702 %
Double Excitation Contribution (+/-): 0.2072 % / 0.8226 %
||T1||/||T2|| : 9.8036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.599187 |
| 1 3 | 3 1 | 60 | | 0.724258 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.021469 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.025014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020295
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5235160925 14.2455975337
2 0.5271044219 14.3432409426
3 0.5839046688 15.8888542853
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.755920064286784
@@ 4 2 -458.752331734926543
@@ 4 3 -458.695531487985647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1665 %
Double Excitation Contribution : 3.8335 %
||T1||/||T2|| : 5.0085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.687601 |
| 3 2 | 1 1 | 23 | | 0.687601 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.049044 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.058078 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.049044 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.058078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.196129
Printed all double excitations greater than 0.039159
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3432 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3706 %
Double Excitation Contribution : 3.6294 %
||T1||/||T2|| : 5.1529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685803 |
| 3 2 | 1 1 | 23 | | -0.685803 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.046060 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.046060 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.046060 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.046060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.196337
Printed all double excitations greater than 0.038102
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3601 %
Double Excitation Contribution : 3.6399 %
||T1||/||T2|| : 5.1452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.685482 |
| 3 2 | 2 1 | 24 | | 0.685522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008545 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010034 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008544 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | 2428 | -0.007760 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010034 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | 2725 | 0.007759 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.009961 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.027371 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015216 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008163 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014131 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.011425 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.015872 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.026297 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.012991 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.013907 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.015615 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.027371 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014131 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.026296 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.013907 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.015614 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.027370 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.026296 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014130 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.013906 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.015614 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.011424 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.009961 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.015871 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.027370 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.026295 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015215 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.012991 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008163 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014130 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.013906 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.015614 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.009349 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.013115 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.015240 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.009349 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.013114 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.009349 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.013115 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.015240 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.007792 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.015240 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.007791 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.008860 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.008861 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.007791 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.007792 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.009349 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.013114 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.008861 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.015239 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.008860 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.017136 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010420 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.013779 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011256 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.013548 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.009429 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.007895 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010115 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.018324 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.011703 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.009719 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018345 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.008740 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.007900 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.017137 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010421 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.019763 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.009983 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.008867 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.019764 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.010834 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.011218 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.009984 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.008868 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018345 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.019764 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.009983 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.008867 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010324 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.017137 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.013832 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008347 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010421 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.029262 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015005 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.014351 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018345 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010131 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008246 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008347 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018345 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013251 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.011217 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.009983 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.008867 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013250 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.017136 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.013831 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008347 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010420 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.013548 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.009429 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018345 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.018323 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.011702 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.009718 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018345 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010324 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.013778 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.019763 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.010834 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.029260 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015005 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.014350 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018344 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011255 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.007895 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010114 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010130 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008245 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008347 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018345 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.008740 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.007899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196326
Printed all double excitations greater than 0.007631
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5125015969 13.9458778627
2 0.5277881399 14.3618458573
3 0.5580387120 15.1850057959
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.766934559860374
@@ 4 2 -458.751648016870206
@@ 4 3 -458.721397444819274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0584 %
Double Excitation Contribution (+/-): 0.1698 % / 0.7717 %
||T1||/||T2|| : 10.2570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689732 |
| 3 2 | 1 1 | 23 | | 0.689732 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.021780 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.021780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019407
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8778 %
Double Excitation Contribution (+/-): 0.1850 % / 0.9371 %
||T1||/||T2|| : 9.3868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.696260 |
| 3 2 | 1 1 | 23 | | 0.696260 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.027903 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.027903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.198875
Printed all double excitations greater than 0.021187
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2242 %
Double Excitation Contribution (+/-): 0.1242 % / 0.6516 %
||T1||/||T2|| : 11.3093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.687486 |
| 3 2 | 2 1 | 24 | | 0.687498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003849 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003849 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004694 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005169 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004693 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003707 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005169 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003707 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003794 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.004945 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.006737 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004003 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.004853 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.005528 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003598 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.003940 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.013677 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007103 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003842 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004597 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.012268 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.006877 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007323 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.003940 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.013677 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004597 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.012268 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007103 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.006877 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007323 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003794 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.004945 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.006737 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.005528 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004003 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003598 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.004853 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003842 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005397 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.004927 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.005343 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007064 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.004714 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.005343 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.003902 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.005576 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007064 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.007736 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004093 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006252 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.007736 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.004978 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004092 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004186 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004557 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003623 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003623 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004557 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.004927 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005396 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.003649 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.006660 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005033 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.003853 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003647 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.007075 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004439 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.004810 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004000 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005122 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.006879 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003754 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.005898 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.004975 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004601 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004069 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.004701 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.003672 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003692 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004026 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.010136 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005467 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005568 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005066 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004627 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009290 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004095 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005330 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.008829 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.006984 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004186 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005283 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.014626 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005102 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.006776 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.005905 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005048 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003705 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.004814 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005568 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005066 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004627 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.004814 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.003649 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.003672 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005329 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.008829 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.006984 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004186 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005283 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.004701 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.007075 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.004810 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009290 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004438 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.006879 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003692 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.005898 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.004975 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004095 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.006660 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005033 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.003853 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004026 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.010136 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005467 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.014626 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005101 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.006776 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.005905 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003647 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.003999 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005122 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005048 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003754 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003705 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004601 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.199223
Printed all double excitations greater than 0.003523
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 132
Number of t2 amplitudes : 21224
Total number of amplitudes in ccsd : 21356
Iter. 1: Coupled cluster RSTAR energy : -459.2794361568072077
Iter. 1: Coupled cluster CC3 energy : -459.2878429119202792
Iter. 2: Coupled cluster CC3 energy : -459.2883157993782675
Iter. 3: Coupled cluster CC3 energy : -459.2884166745186008
Iter. 4: Coupled cluster CC3 energy : -459.2884181458970829
Iter. 5: Coupled cluster CC3 energy : -459.2884163574796048
Iter. 6: Coupled cluster CC3 energy : -459.2884166660101641
Iter. 7: Coupled cluster CC3 energy : -459.2884167331351364
Iter. 8: Coupled cluster CC3 energy : -459.2884167386201284
CC3 energy converged to within 0.10D-07 is -459.288416738620
Final 2-norm of the CC vector function: 4.79204372D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.2794361568
Total CC3 energy: -459.2884167386
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21356
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.568965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5216719349 14.1954154535
2 0.5599893876 15.2380863795
3 0.5654139085 15.3856951017
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.766744803670690
@@ 1 2 -458.728427351021367
@@ 1 3 -458.723002830126347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688058 |
| 3 3 | 1 1 | 110 | | -0.688058 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059683 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2841 %
Double Excitation Contribution : 6.7159 %
||T1||/||T2|| : 3.7269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.842654 |
| 2 2 | 1 1 | 87 | | -0.268938 |
| 3 3 | 1 1 | 110 | | -0.268938 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059141 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.067460 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.058732 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.067460 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.058732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.193167
Printed all double excitations greater than 0.051830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9573 %
Double Excitation Contribution : 6.0427 %
||T1||/||T2|| : 3.9432
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.387263 |
| 1 1 | 2 2 | 45 | | 0.259616 |
| 2 2 | 1 1 | 87 | | 0.593958 |
| 3 3 | 1 1 | 110 | | 0.593958 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052581 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.080757 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.052581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049164
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= 0.565414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521673 14.195456
2 0.559991 15.238122
3 0.565415 15.385711
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.723002230233533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2675 %
Double Excitation Contribution : 3.7325 %
||T1||/||T2|| : 5.0785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688058 |
| 3 3 | 1 1 | 110 | | -0.688058 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059683 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196232
Printed all double excitations greater than 0.038640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2844 %
Double Excitation Contribution : 6.7156 %
||T1||/||T2|| : 3.7270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.842618 |
| 2 2 | 1 1 | 87 | | -0.268992 |
| 3 3 | 1 1 | 110 | | -0.268992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059138 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.067458 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.058730 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.067458 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.058730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.193168
Printed all double excitations greater than 0.051829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9567 %
Double Excitation Contribution : 6.0433 %
||T1||/||T2|| : 3.9430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.387413 |
| 1 1 | 2 2 | 45 | | 0.259593 |
| 2 2 | 1 1 | 87 | | 0.593911 |
| 3 3 | 1 1 | 110 | | 0.593911 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.052577 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | 6082 | 0.080751 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | 0.052577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.193863
Printed all double excitations greater than 0.049166
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= 0.559991
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521682 14.195690
2 0.560002 15.238419
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.728415144190308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2692 %
Double Excitation Contribution : 3.7308 %
||T1||/||T2|| : 5.0798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688066 |
| 3 3 | 1 1 | 110 | | -0.688066 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059660 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.196234
Printed all double excitations greater than 0.038630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2890 %
Double Excitation Contribution : 6.7110 %
||T1||/||T2|| : 3.7284
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | 0.842647 |
| 2 2 | 1 1 | 87 | | -0.268990 |
| 3 3 | 1 1 | 110 | | -0.268990 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | 1079 | -0.059113 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | 3785 | 0.067410 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | 3872 | 0.058706 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | 6039 | 0.067410 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | 6149 | 0.058706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9350
Printed all single excitations greater than 0.193172
Printed all double excitations greater than 0.051811
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521726 14.196896
Converged root to diff. -0.000044 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.766690381914827
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2771 %
Double Excitation Contribution : 3.7229 %
||T1||/||T2|| : 5.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.688095 |
| 3 3 | 1 1 | 110 | | -0.688095 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 87 87 | 3828 | 0.059561 |
| 3 3 3 3 | 1 1 1 1 | 110 110 | 6105 | -0.059561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.196242
Printed all double excitations greater than 0.038590
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 42580
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.525173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4914315275 13.3725321087
2 0.5111346745 13.9086820115
3 0.5248919533 14.2830366093
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -458.796985211082983
@@ 1 2 -458.777282064096880
@@ 1 3 -458.763524785344146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.3395 % / 0.5022 %
||T1||/||T2|| : 10.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.663597 |
| 3 3 | 1 1 | 110 | | 0.663597 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8764 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9203 %
||T1||/||T2|| : 9.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.689708 |
| 3 3 | 1 1 | 110 | | 0.689708 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1533 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6550 %
||T1||/||T2|| : 10.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.216913 |
| 1 1 | 3 2 | 46 | | -0.206798 |
| 2 2 | 2 1 | 88 | | 0.644770 |
| 3 3 | 2 1 | 111 | | 0.644770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.005943 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.004263 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004222 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003937 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004912 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005007 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005469 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004721 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004560 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.007416 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004013 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004634 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009093 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003899 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007638 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005699 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003808 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.009776 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004678 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.007283 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004152 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004872 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | 0.003735 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004560 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005476 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | -0.003909 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003766 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.005189 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004090 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005837 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003937 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004912 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005007 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005469 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004721 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004560 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.007416 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004013 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004634 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009093 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003899 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007638 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005699 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003808 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.009776 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004678 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.007283 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004152 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004872 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | 0.003735 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004560 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005476 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | -0.003909 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003766 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.005189 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004090 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005837 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.013710 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006105 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009428 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.006558 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009080 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004713 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.006558 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009080 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007754 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003813 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004355 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004919 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007754 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003813 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004355 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003900 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004713 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003900 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004919 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.013710 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006105 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003699 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003830 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005469 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004184 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006017 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013312 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.004114 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006639 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011043 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004189 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006632 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007939 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004125 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004560 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013312 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006639 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011043 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006632 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007939 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003761 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003882 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010679 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003882 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010679 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003761 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003699 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003830 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005469 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004560 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013312 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006639 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011043 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006632 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007939 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004184 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006017 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013312 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.004114 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006639 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011043 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004189 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006632 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007939 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004125 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003761 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.003681
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= 0.524892
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491431 13.372530
2 0.511135 13.908680
3 0.524892 14.283037
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -458.763524753989145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.3395 % / 0.5022 %
||T1||/||T2|| : 10.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.663597 |
| 3 3 | 1 1 | 110 | | 0.663597 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8764 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9203 %
||T1||/||T2|| : 9.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.689708 |
| 3 3 | 1 1 | 110 | | 0.689708 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1533 %
Double Excitation Contribution (+/-): 0.1917 % / 0.6550 %
||T1||/||T2|| : 10.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 44 | | -0.216913 |
| 1 1 | 3 2 | 46 | | -0.206797 |
| 2 2 | 2 1 | 88 | | 0.644771 |
| 3 3 | 2 1 | 111 | | 0.644771 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 46 44 | (-) 1079 | 0.005943 |
| 1 1 1 1 | 8 1 2 2 | 51 44 | (-) 1319 | -0.004263 |
| 1 1 1 1 | 3 2 2 2 | 46 45 | (-) 1080 | -0.004222 |
| 2 1 2 1 | 2 1 1 1 | 88 1 | (+) 3829 | 0.003937 |
| 2 1 2 1 | 5 1 1 1 | 91 1 | (-) 4096 | -0.004912 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (+) 3831 | 0.005007 |
| 2 1 2 1 | 2 3 1 1 | 88 3 | (-) 3831 | 0.005469 |
| 2 1 2 1 | 5 3 1 1 | 91 3 | (-) 4098 | -0.004721 |
| 2 1 2 1 | 2 4 1 1 | 88 4 | (+) 3832 | 0.004560 |
| 2 1 2 1 | 2 5 1 1 | 88 5 | (-) 3833 | 0.007416 |
| 2 1 2 1 | 2 9 1 1 | 88 9 | (-) 3837 | 0.004013 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (+) 3785 | -0.004634 |
| 2 1 2 1 | 1 1 1 2 | 87 44 | (-) 3785 | -0.009093 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (+) 3872 | -0.003899 |
| 2 1 2 1 | 2 1 1 2 | 88 44 | (-) 3872 | -0.007638 |
| 2 1 2 1 | 4 1 1 2 | 90 44 | (-) 4049 | 0.005699 |
| 2 1 2 1 | 1 2 1 2 | 87 45 | (-) 3786 | 0.003808 |
| 2 1 2 1 | 2 2 1 2 | 88 45 | (-) 3873 | 0.009776 |
| 2 1 2 1 | 1 3 1 2 | 87 46 | (-) 3787 | -0.004678 |
| 2 1 2 1 | 2 3 1 2 | 88 46 | (-) 3874 | -0.007283 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (+) 3962 | 0.004152 |
| 2 1 2 1 | 3 3 1 2 | 89 46 | (-) 3962 | -0.004872 |
| 2 1 2 1 | 4 3 1 2 | 90 46 | (-) 4051 | 0.003735 |
| 2 1 2 1 | 5 3 1 2 | 91 46 | (-) 4141 | 0.004560 |
| 2 1 2 1 | 7 3 1 2 | 93 46 | (-) 4324 | -0.005476 |
| 2 1 2 1 | 2 5 1 2 | 88 48 | (-) 3876 | -0.003909 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (+) 3964 | 0.003766 |
| 2 1 2 1 | 3 5 1 2 | 89 48 | (-) 3964 | -0.005189 |
| 2 1 2 1 | 7 5 1 2 | 93 48 | (-) 4326 | -0.004090 |
| 2 1 2 1 | 2 6 1 2 | 88 49 | (-) 3877 | 0.005837 |
| 3 1 3 1 | 2 1 1 1 | 111 1 | (+) 6106 | 0.003937 |
| 3 1 3 1 | 5 1 1 1 | 114 1 | (-) 6442 | -0.004912 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (+) 6108 | 0.005007 |
| 3 1 3 1 | 2 3 1 1 | 111 3 | (-) 6108 | 0.005469 |
| 3 1 3 1 | 5 3 1 1 | 114 3 | (-) 6444 | -0.004721 |
| 3 1 3 1 | 2 4 1 1 | 111 4 | (+) 6109 | -0.004560 |
| 3 1 3 1 | 2 5 1 1 | 111 5 | (-) 6110 | 0.007416 |
| 3 1 3 1 | 2 9 1 1 | 111 9 | (-) 6114 | 0.004013 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (+) 6039 | -0.004634 |
| 3 1 3 1 | 1 1 1 2 | 110 44 | (-) 6039 | -0.009093 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (+) 6149 | -0.003899 |
| 3 1 3 1 | 2 1 1 2 | 111 44 | (-) 6149 | -0.007638 |
| 3 1 3 1 | 4 1 1 2 | 113 44 | (-) 6372 | 0.005699 |
| 3 1 3 1 | 1 2 1 2 | 110 45 | (-) 6040 | 0.003808 |
| 3 1 3 1 | 2 2 1 2 | 111 45 | (-) 6150 | 0.009776 |
| 3 1 3 1 | 1 3 1 2 | 110 46 | (-) 6041 | -0.004678 |
| 3 1 3 1 | 2 3 1 2 | 111 46 | (-) 6151 | -0.007283 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (+) 6262 | 0.004152 |
| 3 1 3 1 | 3 3 1 2 | 112 46 | (-) 6262 | -0.004872 |
| 3 1 3 1 | 4 3 1 2 | 113 46 | (-) 6374 | 0.003735 |
| 3 1 3 1 | 5 3 1 2 | 114 46 | (-) 6487 | 0.004560 |
| 3 1 3 1 | 7 3 1 2 | 116 46 | (-) 6716 | -0.005476 |
| 3 1 3 1 | 2 5 1 2 | 111 48 | (-) 6153 | -0.003909 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (+) 6264 | 0.003766 |
| 3 1 3 1 | 3 5 1 2 | 112 48 | (-) 6264 | -0.005189 |
| 3 1 3 1 | 7 5 1 2 | 116 48 | (-) 6718 | -0.004090 |
| 3 1 3 1 | 2 6 1 2 | 111 49 | (-) 6154 | 0.005837 |
| 2 2 2 2 | 2 1 1 1 | 88 87 | (-) 3915 | -0.013710 |
| 2 2 2 2 | 4 2 1 1 | 90 88 | (-) 4093 | -0.006105 |
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.009428 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (+) 6192 | 0.006558 |
| 3 2 3 2 | 2 1 1 1 | 111 87 | (-) 6192 | -0.009080 |
| 3 2 3 2 | 5 1 1 1 | 114 87 | (+) 6528 | 0.004713 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (+) 6083 | 0.006558 |
| 3 2 3 2 | 1 2 1 1 | 110 88 | (-) 6083 | 0.009080 |
| 3 2 3 2 | 3 2 1 1 | 112 88 | (+) 6304 | -0.007754 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (+) 6416 | -0.003813 |
| 3 2 3 2 | 4 2 1 1 | 113 88 | (-) 6416 | -0.004355 |
| 3 2 3 2 | 7 2 1 1 | 116 88 | (+) 6758 | -0.004919 |
| 3 2 3 2 | 2 3 1 1 | 111 89 | (+) 6194 | -0.007754 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (+) 6195 | -0.003813 |
| 3 2 3 2 | 2 4 1 1 | 111 90 | (-) 6195 | 0.004355 |
| 3 2 3 2 | 5 4 1 1 | 114 90 | (+) 6531 | -0.003900 |
| 3 2 3 2 | 1 5 1 1 | 110 91 | (+) 6086 | 0.004713 |
| 3 2 3 2 | 4 5 1 1 | 113 91 | (+) 6419 | -0.003900 |
| 3 2 3 2 | 2 7 1 1 | 111 93 | (+) 6198 | -0.004919 |
| 3 3 3 3 | 2 1 1 1 | 111 110 | (-) 6215 | -0.013710 |
| 3 3 3 3 | 4 2 1 1 | 113 111 | (-) 6439 | -0.006105 |
| 2 2 1 1 | 2 1 1 1 | 2 1 | (-) 8780 | -0.003699 |
| 2 2 1 1 | 2 2 2 1 | 25 2 | (-) 9080 | -0.003830 |
| 2 2 1 1 | 5 2 2 1 | 28 2 | (-) 9158 | 0.005469 |
| 1 2 2 1 | 2 2 1 1 | 48 2 | (-) 9908 | 0.004184 |
| 1 2 2 1 | 3 2 1 1 | 49 2 | (-) 9956 | -0.006017 |
| 1 2 2 1 | 4 2 1 1 | 50 2 | (-) 10005 | -0.013312 |
| 1 2 2 1 | 5 2 1 1 | 51 2 | (-) 10055 | -0.004114 |
| 1 2 2 1 | 10 2 1 1 | 56 2 | (-) 10320 | 0.006639 |
| 1 2 2 1 | 4 2 1 2 | 50 25 | (-) 10028 | 0.011043 |
| 1 2 2 1 | 7 2 1 2 | 53 25 | (-) 10181 | -0.004189 |
| 1 2 2 1 | 10 2 1 2 | 56 25 | (-) 10343 | -0.006632 |
| 1 2 2 1 | 11 2 1 2 | 57 25 | (-) 10399 | -0.007939 |
| 1 2 2 1 | 13 2 1 2 | 59 25 | (-) 10514 | -0.004125 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (+) 12785 | 0.004560 |
| 4 2 3 1 | 1 2 1 1 | 90 2 | (-) 12785 | 0.013312 |
| 4 2 3 1 | 2 2 1 1 | 91 2 | (-) 12875 | -0.006639 |
| 4 2 3 1 | 1 2 1 2 | 90 25 | (-) 12808 | -0.011043 |
| 4 2 3 1 | 2 2 1 2 | 91 25 | (-) 12898 | 0.006632 |
| 4 2 3 1 | 3 2 1 2 | 92 25 | (-) 12989 | 0.007939 |
| 1 1 2 2 | 11 4 1 1 | 57 50 | (-) 10424 | -0.003761 |
| 4 1 3 2 | 2 4 1 1 | 91 50 | (+) 12923 | -0.003882 |
| 4 1 3 2 | 3 4 1 1 | 92 50 | (+) 13014 | -0.010679 |
| 4 1 3 2 | 1 10 1 1 | 90 56 | (+) 12839 | -0.003882 |
| 4 1 3 2 | 1 11 1 1 | 90 57 | (+) 12840 | -0.010679 |
| 4 4 3 3 | 3 1 1 1 | 92 90 | (-) 13054 | -0.003761 |
| 3 3 1 1 | 2 1 1 1 | 2 1 | (-) 13830 | -0.003699 |
| 3 3 1 1 | 2 2 2 1 | 25 2 | (-) 14130 | -0.003830 |
| 3 3 1 1 | 5 2 2 1 | 28 2 | (-) 14208 | 0.005469 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (+) 14911 | 0.004560 |
| 4 3 2 1 | 1 2 1 1 | 47 2 | (-) 14911 | 0.013312 |
| 4 3 2 1 | 2 2 1 1 | 48 2 | (-) 14958 | -0.006639 |
| 4 3 2 1 | 1 2 1 2 | 47 25 | (-) 14934 | -0.011043 |
| 4 3 2 1 | 2 2 1 2 | 48 25 | (-) 14981 | 0.006632 |
| 4 3 2 1 | 3 2 1 2 | 49 25 | (-) 15029 | 0.007939 |
| 1 3 3 1 | 2 2 1 1 | 59 2 | (-) 15541 | 0.004184 |
| 1 3 3 1 | 3 2 1 1 | 60 2 | (-) 15600 | -0.006017 |
| 1 3 3 1 | 4 2 1 1 | 61 2 | (-) 15660 | 0.013312 |
| 1 3 3 1 | 5 2 1 1 | 62 2 | (-) 15721 | -0.004114 |
| 1 3 3 1 | 10 2 1 1 | 67 2 | (-) 16041 | -0.006639 |
| 1 3 3 1 | 4 2 1 2 | 61 25 | (-) 15683 | -0.011043 |
| 1 3 3 1 | 7 2 1 2 | 64 25 | (-) 15869 | -0.004189 |
| 1 3 3 1 | 10 2 1 2 | 67 25 | (-) 16064 | 0.006632 |
| 1 3 3 1 | 11 2 1 2 | 68 25 | (-) 16131 | 0.007939 |
| 1 3 3 1 | 13 2 1 2 | 70 25 | (-) 16268 | -0.004125 |
| 4 4 2 2 | 3 1 1 1 | 49 47 | (-) 15051 | -0.003761 |
| 1 1 3 3 | 11 4 1 1 | 68 61 | (-) 16167 | -0.003761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.003681
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= 0.511135
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491428 13.372449
2 0.511131 13.908575
Converged root to diff. 0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -458.777285979151998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1583 %
Double Excitation Contribution (+/-): 0.3395 % / 0.5022 %
||T1||/||T2|| : 10.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.663597 |
| 3 3 | 1 1 | 110 | | 0.663597 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199157
Printed all double excitations greater than 0.018349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8764 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9203 %
||T1||/||T2|| : 9.3809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | -0.689708 |
| 3 3 | 1 1 | 110 | | 0.689708 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (-) 6082 | -0.046354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021200
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.491428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.491451 13.373065
Converged root to diff. -0.000023 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -458.796965633850732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.3387 % / 0.5015 %
||T1||/||T2|| : 10.8636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 87 | | 0.663607 |
| 3 3 | 1 1 | 110 | | 0.663607 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 110 87 | (+) 6082 | 0.037272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.520245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764276022 10.2431161117
2 0.4534733905 12.3396386571
3 0.5185160174 14.1095385688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.911989136384364
@@ 2 2 -458.834943348148556
@@ 2 3 -458.769900721209410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5639 %
Double Excitation Contribution : 4.4361 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951318 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093212 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042306 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7192 %
Double Excitation Contribution : 4.2808 %
||T1||/||T2|| : 4.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.880329 |
| 1 2 | 3 1 | 49 | | -0.326565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054592 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.059316 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5711 %
Double Excitation Contribution : 4.4289 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.385966 |
| 1 2 | 3 1 | 49 | | 0.838225 |
| 1 2 | 5 1 | 51 | | 0.228316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.064602 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.044098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
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= 0.518516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376428 10.243135
2 0.453475 12.339669
3 0.518517 14.109567
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.769899669452911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5639 %
Double Excitation Contribution : 4.4361 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951319 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.093212 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042306 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7192 %
Double Excitation Contribution : 4.2808 %
||T1||/||T2|| : 4.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.880331 |
| 1 2 | 3 1 | 49 | | -0.326563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054592 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.059316 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5711 %
Double Excitation Contribution : 4.4289 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.385960 |
| 1 2 | 3 1 | 49 | | 0.838227 |
| 1 2 | 5 1 | 51 | | 0.228317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 23 22 1 2 | 23 65 | 6423 | 0.064602 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.044097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
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= 0.453475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376496 10.244982
2 0.453546 12.341615
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.834870725985866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5862 %
Double Excitation Contribution : 4.4138 %
||T1||/||T2|| : 4.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951441 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092838 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042253 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.068213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7354 %
Double Excitation Contribution : 4.2646 %
||T1||/||T2|| : 4.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.880437 |
| 1 2 | 3 1 | 49 | | -0.326553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | 6314 | 0.054328 |
| 1 1 2 1 | 3 20 1 2 | 49 63 | 6249 | -0.059112 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | 6291 | 0.069551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041302
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376574 10.247092
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.911843042465875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6103 %
Double Excitation Contribution : 4.3897 %
||T1||/||T2|| : 4.6670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.951569 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | 6159 | 0.092437 |
| 1 1 2 1 | 16 19 1 2 | 62 62 | 6162 | -0.042196 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | 6182 | 0.067804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.502876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3655411502 9.9468806836
2 0.4258873927 11.5889854728
3 0.5014965750 13.6464159815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -458.922875588386773
@@ 2 2 -458.862529345926419
@@ 2 3 -458.786920163651132
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.2739 % / 0.9493 %
||T1||/||T2|| : 8.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938491 |
| 1 2 | 3 1 | 49 | | 0.289730 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035759 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024308 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.2013 % / 0.8317 %
||T1||/||T2|| : 9.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.207799 |
| 1 2 | 2 1 | 48 | | 0.766014 |
| 1 2 | 3 1 | 49 | | -0.480359 |
| 1 2 | 5 1 | 51 | | -0.302346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022059 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.2597 % / 0.9791 %
||T1||/||T2|| : 8.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.592697 |
| 1 2 | 3 1 | 49 | | 0.728172 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025247 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
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= 0.501497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365540 9.946855
2 0.425887 11.588979
3 0.501496 13.646397
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -458.786920878317915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.2740 % / 0.9493 %
||T1||/||T2|| : 8.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938493 |
| 1 2 | 3 1 | 49 | | 0.289726 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035759 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024308 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.2013 % / 0.8317 %
||T1||/||T2|| : 9.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.207791 |
| 1 2 | 2 1 | 48 | | 0.766017 |
| 1 2 | 3 1 | 49 | | -0.480358 |
| 1 2 | 5 1 | 51 | | -0.302345 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.022060 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.2597 % / 0.9791 %
||T1||/||T2|| : 8.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 48 | | 0.592691 |
| 1 2 | 3 1 | 49 | | 0.728176 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.025246 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
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= 0.425887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365606 9.948639
2 0.425952 11.590737
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -458.862464961857711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7837 %
Double Excitation Contribution (+/-): 0.2721 % / 0.9443 %
||T1||/||T2|| : 9.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938550 |
| 1 2 | 3 1 | 49 | | 0.289678 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035602 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024154 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8286 %
||T1||/||T2|| : 9.8080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.207801 |
| 1 2 | 2 1 | 48 | | 0.766073 |
| 1 2 | 3 1 | 49 | | -0.480342 |
| 1 2 | 5 1 | 51 | | -0.302305 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 21 1 2 | 14 64 | (-) 6314 | -0.021961 |
| 4 1 3 1 | 2 20 1 2 | 91 63 | (-) 6291 | -0.028022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020286
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365658 9.950052
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -458.922759058220947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.2705 % / 0.9402 %
||T1||/||T2|| : 9.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 47 | | 0.938587 |
| 1 2 | 3 1 | 49 | | 0.289662 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 19 1 2 | 59 62 | (-) 6159 | -0.035467 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (+) 6182 | 0.024012 |
| 1 1 2 1 | 36 19 1 2 | 82 62 | (-) 6182 | -0.033647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022006
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20100
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.520245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3764276022 10.2431161117
2 0.4534733905 12.3396386571
3 0.5185160174 14.1095385688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.911989136384307
@@ 3 2 -458.834943348148670
@@ 3 3 -458.769900721209865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5639 %
Double Excitation Contribution : 4.4361 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068592 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093212 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7192 %
Double Excitation Contribution : 4.2808 %
||T1||/||T2|| : 4.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.880329 |
| 1 3 | 3 1 | 60 | | -0.326565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.059316 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054592 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5711 %
Double Excitation Contribution : 4.4289 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.385966 |
| 1 3 | 3 1 | 60 | | 0.838225 |
| 1 3 | 5 1 | 62 | | 0.228316 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.044098 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.064602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
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= 0.518516
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376428 10.243135
2 0.453475 12.339669
3 0.518517 14.109567
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.769899669452229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5639 %
Double Excitation Contribution : 4.4361 %
||T1||/||T2|| : 4.6414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068592 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.093212 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195514
Printed all double excitations greater than 0.042124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3397 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7192 %
Double Excitation Contribution : 4.2808 %
||T1||/||T2|| : 4.7286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.880331 |
| 1 3 | 3 1 | 60 | | -0.326563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.059316 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054592 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5711 %
Double Excitation Contribution : 4.4289 %
||T1||/||T2|| : 4.6453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.385960 |
| 1 3 | 3 1 | 60 | | 0.838227 |
| 1 3 | 5 1 | 62 | | 0.228317 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.044097 |
| 1 1 3 1 | 41 36 1 2 | 98 79 | 7898 | 0.064602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042090
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= 0.453475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376496 10.244982
2 0.453546 12.341615
Converged root to diff. -0.000072 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.834870725986207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5862 %
Double Excitation Contribution : 4.4138 %
||T1||/||T2|| : 4.6536
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.068213 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092838 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7354 %
Double Excitation Contribution : 4.2646 %
||T1||/||T2|| : 4.7380
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.880437 |
| 1 3 | 3 1 | 60 | | -0.326553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 35 1 2 | 1 78 | 7701 | -0.059112 |
| 3 1 1 1 | 20 35 2 2 | 43 78 | 7743 | 0.054328 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | 7766 | 0.069551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.195689
Printed all double excitations greater than 0.041302
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.376496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.376574 10.247092
Converged root to diff. -0.000078 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.911843042465875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6103 %
Double Excitation Contribution : 4.3897 %
||T1||/||T2|| : 4.6670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.951569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | 7611 | 0.067804 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | 7634 | 0.092437 |
| 3 1 1 1 | 14 34 2 2 | 37 77 | 7637 | -0.042196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40100
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.502876
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3655411502 9.9468806836
2 0.4258873927 11.5889854728
3 0.5014965750 13.6464159815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -458.922875588386603
@@ 3 2 -458.862529345926191
@@ 3 3 -458.786920163651189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.2739 % / 0.9493 %
||T1||/||T2|| : 8.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938491 |
| 1 3 | 3 1 | 60 | | 0.289730 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033995 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035759 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.2013 % / 0.8317 %
||T1||/||T2|| : 9.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.207799 |
| 1 3 | 2 1 | 59 | | 0.766014 |
| 1 3 | 3 1 | 60 | | -0.480359 |
| 1 3 | 5 1 | 62 | | -0.302346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022059 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.2597 % / 0.9791 %
||T1||/||T2|| : 8.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.592697 |
| 1 3 | 3 1 | 60 | | 0.728172 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025247 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
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= 0.501497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365540 9.946855
2 0.425887 11.588979
3 0.501496 13.646397
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -458.786920878318426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7768 %
Double Excitation Contribution (+/-): 0.2740 % / 0.9493 %
||T1||/||T2|| : 8.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938493 |
| 1 3 | 3 1 | 60 | | 0.289726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033996 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035759 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024308 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9669 %
Double Excitation Contribution (+/-): 0.2013 % / 0.8317 %
||T1||/||T2|| : 9.7877
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.207791 |
| 1 3 | 2 1 | 59 | | 0.766017 |
| 1 3 | 3 1 | 60 | | -0.480358 |
| 1 3 | 5 1 | 62 | | -0.302345 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.022060 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198964
Printed all double excitations greater than 0.020328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7612 %
Double Excitation Contribution (+/-): 0.2597 % / 0.9791 %
||T1||/||T2|| : 8.9288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 59 | | 0.592691 |
| 1 3 | 3 1 | 60 | | 0.728176 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.025246 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9397
Printed all single excitations greater than 0.198757
Printed all double excitations greater than 0.022260
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= 0.425887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365606 9.948639
2 0.425952 11.590737
Converged root to diff. -0.000065 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -458.862464961857199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7837 %
Double Excitation Contribution (+/-): 0.2721 % / 0.9443 %
||T1||/||T2|| : 9.0119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938550 |
| 1 3 | 3 1 | 60 | | 0.289678 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033810 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035602 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198780
Printed all double excitations greater than 0.022057
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9712 %
Double Excitation Contribution (+/-): 0.2003 % / 0.8286 %
||T1||/||T2|| : 9.8080
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.207801 |
| 1 3 | 2 1 | 59 | | 0.766073 |
| 1 3 | 3 1 | 60 | | -0.480342 |
| 1 3 | 5 1 | 62 | | -0.302305 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 20 35 2 2 | 43 78 | (-) 7743 | -0.021961 |
| 1 1 3 1 | 9 35 1 2 | 66 78 | (-) 7766 | -0.028022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198968
Printed all double excitations greater than 0.020286
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.365606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.365658 9.950052
Converged root to diff. -0.000052 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -458.922759058220890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7893 %
Double Excitation Contribution (+/-): 0.2705 % / 0.9402 %
||T1||/||T2|| : 9.0330
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 58 | | 0.938587 |
| 1 3 | 3 1 | 60 | | 0.289662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 34 1 2 | 11 77 | (-) 7611 | -0.033647 |
| 3 1 1 1 | 11 34 2 2 | 34 77 | (-) 7634 | -0.035467 |
| 2 1 3 2 | 14 21 1 1 | 59 67 | (+) 17747 | -0.024012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022006
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 19044
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.583905
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5216549806 14.1949541019
2 0.5252534804 14.2928742618
3 0.5830778441 15.8663552393
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.766761758029361
@@ 4 2 -458.763163258255588
@@ 4 3 -458.705338894551176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4889 %
Double Excitation Contribution : 4.5111 %
||T1||/||T2|| : 4.6008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685270 |
| 3 2 | 1 1 | 23 | | 0.685270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055915 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063050 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055915 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6678 %
Double Excitation Contribution : 4.3322 %
||T1||/||T2|| : 4.6993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683571 |
| 3 2 | 1 1 | 23 | | -0.683571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053100 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053100 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053100 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9213 %
Double Excitation Contribution : 4.0787 %
||T1||/||T2|| : 4.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.684278 |
| 3 2 | 2 1 | 24 | | 0.684291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008910 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010247 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008910 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010247 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010696 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028960 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015955 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008405 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014524 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012688 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.017606 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028346 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013789 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.014424 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.016251 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028960 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014524 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028346 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.014424 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016250 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028960 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028346 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014524 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.014424 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016250 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012688 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010696 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.017605 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028960 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028346 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015955 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013789 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008405 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014524 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.014424 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.016250 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.010728 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014511 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016285 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.010728 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014511 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.010728 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014511 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016285 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.008316 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016284 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.008316 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009140 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009141 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008316 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008316 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.010728 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014511 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009141 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016284 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009140 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018122 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010794 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015595 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011542 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015970 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010208 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008591 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010859 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019823 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012347 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010137 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018915 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009062 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008194 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018122 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010794 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021380 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.010422 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009181 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021381 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.011449 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012120 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.010422 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009181 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018915 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021380 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.010422 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009180 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010361 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018122 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014642 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008647 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010794 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032385 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015962 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015079 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018915 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010950 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008592 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008602 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018915 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013853 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012120 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.010422 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009180 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013853 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018121 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014642 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008647 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010794 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015970 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010208 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018915 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019822 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012346 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010137 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018915 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010361 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015595 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021380 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011449 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032384 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015962 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015079 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018915 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011542 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008591 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010858 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010950 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008592 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008602 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018915 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009061 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.008078
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= 0.583078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521656 14.194971
2 0.525254 14.292887
3 0.583078 15.866373
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.705338250001205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4889 %
Double Excitation Contribution : 4.5111 %
||T1||/||T2|| : 4.6008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685270 |
| 3 2 | 1 1 | 23 | | 0.685270 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055915 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.063050 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055915 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.063050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042479
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6678 %
Double Excitation Contribution : 4.3322 %
||T1||/||T2|| : 4.6993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683571 |
| 3 2 | 1 1 | 23 | | -0.683571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.053100 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.053100 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.053100 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.053100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.041628
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9213 %
Double Excitation Contribution : 4.0787 %
||T1||/||T2|| : 4.8495
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | -0.684278 |
| 3 2 | 2 1 | 24 | | 0.684291 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 1 | 25 2 | 125 | -0.008910 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | 128 | 0.010247 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | 2402 | 0.008910 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | 2702 | -0.010247 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | 149 | -0.010696 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | 150 | -0.028960 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | 151 | -0.015955 |
| 4 2 2 1 | 9 2 1 1 | 55 2 | 155 | -0.008405 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | 156 | 0.014524 |
| 4 2 2 1 | 2 2 1 2 | 48 25 | 2448 | -0.012688 |
| 4 2 2 1 | 3 2 1 2 | 49 25 | 2449 | 0.017606 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | 2450 | 0.028346 |
| 4 2 2 1 | 5 2 1 2 | 51 25 | 2451 | 0.013789 |
| 4 2 2 1 | 10 2 1 2 | 56 25 | 2456 | -0.014424 |
| 4 2 2 1 | 11 2 1 2 | 57 25 | 2457 | -0.016251 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | 190 | 0.028960 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | 191 | -0.014524 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | 2490 | -0.028346 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | 2491 | 0.014424 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | 2492 | 0.016250 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | 4602 | -0.028960 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | 4625 | 0.028346 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | 4702 | 0.014524 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | 4725 | -0.014424 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | 4825 | -0.016250 |
| 3 1 1 2 | 2 13 2 1 | 25 59 | 5825 | 0.012688 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | 5902 | 0.010696 |
| 3 1 1 2 | 2 14 2 1 | 25 60 | 5925 | -0.017605 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | 6002 | -0.028960 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | 6025 | 0.028346 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | 6102 | 0.015955 |
| 3 1 1 2 | 2 16 2 1 | 25 62 | 6125 | -0.013789 |
| 3 1 1 2 | 2 20 1 1 | 2 66 | 6502 | 0.008405 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | 6602 | 0.014524 |
| 3 1 1 2 | 2 21 2 1 | 25 67 | 6625 | -0.014424 |
| 3 1 1 2 | 2 22 2 1 | 25 68 | 6725 | -0.016250 |
| 4 1 2 2 | 1 1 1 1 | 47 47 | 4647 | -0.010728 |
| 4 1 2 2 | 3 1 1 1 | 49 47 | 4649 | -0.014511 |
| 4 1 2 2 | 7 1 1 1 | 53 47 | 4653 | -0.016285 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | 5750 | -0.010728 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | 5950 | -0.014511 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | 6047 | -0.010728 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | 6049 | -0.014511 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | 6053 | -0.016285 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | 6057 | 0.008316 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | 6350 | -0.016284 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | 6750 | -0.008316 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | 6950 | -0.009140 |
| 1 1 3 2 | 2 1 1 1 | 59 47 | 4659 | -0.009141 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | 4692 | -0.008316 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | 4890 | 0.008316 |
| 1 1 3 2 | 33 12 1 1 | 90 58 | 5790 | 0.010728 |
| 1 1 3 2 | 33 14 1 1 | 90 60 | 5990 | 0.014511 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | 6059 | -0.009141 |
| 1 1 3 2 | 33 18 1 1 | 90 64 | 6390 | 0.016284 |
| 1 1 3 2 | 33 24 1 1 | 90 70 | 6990 | 0.009140 |
| 4 1 1 1 | 9 2 2 1 | 20 2 | 10088 | -0.018122 |
| 4 1 1 1 | 5 4 2 1 | 16 4 | 10220 | 0.010794 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | 13081 | -0.015595 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | 13129 | -0.011542 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | 13146 | 0.015970 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | 13149 | -0.010208 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | 13214 | 0.008591 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | 13216 | 0.010859 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | 13279 | -0.019823 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | 13542 | 0.012347 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | 13545 | -0.010137 |
| 4 1 1 1 | 3 12 1 2 | 3 55 | 13675 | -0.018915 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | 13742 | 0.009062 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | 13744 | 0.008194 |
| 3 1 2 1 | 21 2 1 1 | 43 2 | 10111 | 0.018122 |
| 3 1 2 1 | 17 4 1 1 | 39 4 | 10243 | -0.010794 |
| 3 1 2 1 | 22 23 1 1 | 44 23 | 11540 | 0.021380 |
| 3 1 2 1 | 18 25 1 1 | 40 25 | 11672 | -0.010422 |
| 3 1 2 1 | 14 27 1 1 | 36 27 | 11804 | -0.009181 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | 13083 | 0.021381 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | 13084 | 0.011449 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | 13085 | -0.012120 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | 13089 | -0.010422 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | 13090 | -0.009181 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | 13151 | -0.018915 |
| 2 1 3 1 | 22 23 1 1 | 67 23 | 11563 | -0.021380 |
| 2 1 3 1 | 18 25 1 1 | 63 25 | 11695 | 0.010422 |
| 2 1 3 1 | 14 27 1 1 | 59 27 | 11827 | 0.009180 |
| 2 1 3 1 | 23 1 1 2 | 68 44 | 12992 | -0.010361 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | 13040 | -0.018122 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | 13041 | -0.014642 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | 13045 | -0.008647 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | 13046 | 0.010794 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | 13123 | 0.032385 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | 13125 | -0.015962 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | 13126 | -0.015079 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | 13128 | 0.018915 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | 13256 | -0.010950 |
| 2 1 3 1 | 6 9 1 2 | 51 52 | 13519 | 0.008592 |
| 2 1 3 1 | 9 9 1 2 | 54 52 | 13522 | -0.008602 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | 13652 | 0.018915 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | 13807 | -0.013853 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | 16121 | 0.012120 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | 16125 | -0.010422 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | 16126 | -0.009180 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | 16820 | 0.013853 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | 16076 | -0.018121 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | 16077 | 0.014642 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | 16081 | 0.008647 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | 16082 | 0.010794 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | 16159 | -0.015970 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | 16162 | 0.010208 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | 16164 | 0.018915 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | 16292 | 0.019822 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | 16555 | -0.012346 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | 16558 | 0.010137 |
| 3 2 2 2 | 2 13 1 1 | 24 99 | 16688 | 0.018915 |
| 2 2 3 2 | 22 3 1 1 | 67 89 | 16051 | 0.010361 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | 16117 | 0.015595 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | 16119 | 0.021380 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | 16120 | -0.011449 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | 16182 | -0.032384 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | 16184 | 0.015962 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | 16185 | 0.015079 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | 16187 | -0.018915 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | 16188 | 0.011542 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | 16250 | -0.008591 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | 16252 | -0.010858 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | 16315 | 0.010950 |
| 2 2 3 2 | 5 11 1 1 | 50 97 | 16578 | -0.008592 |
| 2 2 3 2 | 8 11 1 1 | 53 97 | 16581 | 0.008602 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | 16711 | -0.018915 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | 16778 | -0.009061 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | 16780 | -0.008194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.195879
Printed all double excitations greater than 0.008078
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= 0.525254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521721 14.196751
2 0.525310 14.294415
Converged root to diff. -0.000056 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.763106637547310
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5056 %
Double Excitation Contribution : 4.4944 %
||T1||/||T2|| : 4.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685333 |
| 3 2 | 1 1 | 23 | | 0.685333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055737 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062909 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055737 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042400
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6841 %
Double Excitation Contribution : 4.3159 %
||T1||/||T2|| : 4.7085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683631 |
| 3 2 | 1 1 | 23 | | -0.683631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | -0.052924 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | -0.052924 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.052924 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.052924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.195636
Printed all double excitations greater than 0.041550
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.521721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.521724 14.196820
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.766693185061172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5056 %
Double Excitation Contribution : 4.4944 %
||T1||/||T2|| : 4.6097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685333 |
| 3 2 | 1 1 | 23 | | 0.685333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 11 2 2 2 | 22 45 | 13014 | 0.055737 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | 12991 | 0.062909 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | 16027 | 0.055737 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | 16050 | 0.062909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195454
Printed all double excitations greater than 0.042400
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 38020
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.558039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5111059941 13.9079015780
2 0.5262717479 14.3205827318
3 0.5578995125 15.1812179860
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -458.777310744501278
@@ 4 2 -458.762144990690331
@@ 4 3 -458.730517226088750
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8740 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9222 %
||T1||/||T2|| : 9.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689698 |
| 3 2 | 1 1 | 23 | | 0.689698 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025315 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6593 %
Double Excitation Contribution (+/-): 0.2258 % / 1.1148 %
||T1||/||T2|| : 8.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695622 |
| 3 2 | 1 1 | 23 | | 0.695622 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030630 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1241 %
Double Excitation Contribution (+/-): 0.1432 % / 0.7327 %
||T1||/||T2|| : 10.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.688069 |
| 3 2 | 2 1 | 24 | | 0.688069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003899 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003899 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004862 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005279 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004862 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003858 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005279 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003858 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003986 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005322 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007136 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004197 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005008 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.006071 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003905 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004138 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014489 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007325 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003985 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004924 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013269 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007134 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007626 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004138 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014489 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004924 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013269 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007325 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007134 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007626 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003986 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005322 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007136 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.006071 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004197 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003905 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005008 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003985 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005649 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005203 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.006205 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007880 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005602 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.006206 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004665 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006426 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007880 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008338 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004269 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006895 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008338 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005331 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004269 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004440 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004711 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003823 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003823 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004711 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005203 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005649 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004122 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007514 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005649 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004126 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003786 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008111 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004861 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005153 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004341 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005503 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007466 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003945 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006233 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005180 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004765 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004226 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005634 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004165 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003963 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004402 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011031 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005812 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005989 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005314 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004814 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009608 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004600 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005674 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009411 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007394 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004345 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005502 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016313 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005514 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007171 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006139 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005424 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003775 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005053 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005989 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005314 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004814 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005053 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004122 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004165 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005674 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009411 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007394 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004345 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005502 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005634 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008111 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005153 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009608 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004861 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007466 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003963 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006233 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005180 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004600 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007514 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005649 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004126 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004402 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011031 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005812 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016313 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005514 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007171 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006139 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003786 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004341 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005503 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005424 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003945 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003775 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004765 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.003743
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= 0.557900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511106 13.907900
2 0.526272 14.320581
3 0.557900 15.181219
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -458.730517203355589
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8740 %
Double Excitation Contribution (+/-): 0.2038 % / 0.9222 %
||T1||/||T2|| : 9.3708
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689698 |
| 3 2 | 1 1 | 23 | | 0.689698 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025315 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198871
Printed all double excitations greater than 0.021222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6593 %
Double Excitation Contribution (+/-): 0.2258 % / 1.1148 %
||T1||/||T2|| : 8.5784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695622 |
| 3 2 | 1 1 | 23 | | 0.695622 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030630 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198655
Printed all double excitations greater than 0.023157
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1241 %
Double Excitation Contribution (+/-): 0.1432 % / 0.7327 %
||T1||/||T2|| : 10.6383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.688069 |
| 3 2 | 2 1 | 24 | | 0.688069 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.003899 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 101 | -0.003899 |
| 3 2 1 1 | 2 2 2 1 | 25 2 | (-) 125 | 0.004862 |
| 3 2 1 1 | 5 2 2 1 | 28 2 | (-) 128 | -0.005279 |
| 3 2 1 1 | 2 2 1 2 | 2 25 | (-) 2402 | -0.004862 |
| 3 2 1 1 | 5 2 2 2 | 28 25 | (-) 2428 | 0.003858 |
| 3 2 1 1 | 2 5 1 2 | 2 28 | (-) 2702 | 0.005279 |
| 3 2 1 1 | 2 5 2 2 | 25 28 | (-) 2725 | -0.003858 |
| 4 2 2 1 | 2 2 1 1 | 48 2 | (-) 148 | -0.003986 |
| 4 2 2 1 | 3 2 1 1 | 49 2 | (-) 149 | 0.005322 |
| 4 2 2 1 | 4 2 1 1 | 50 2 | (-) 150 | 0.007136 |
| 4 2 2 1 | 5 2 1 1 | 51 2 | (-) 151 | 0.004197 |
| 4 2 2 1 | 10 2 1 1 | 56 2 | (-) 156 | -0.005008 |
| 4 2 2 1 | 4 2 1 2 | 50 25 | (-) 2450 | -0.006071 |
| 4 2 2 1 | 7 2 1 2 | 53 25 | (-) 2453 | 0.003905 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (+) 190 | 0.004138 |
| 1 2 3 1 | 33 2 1 1 | 90 2 | (-) 190 | -0.014489 |
| 1 2 3 1 | 34 2 1 1 | 91 2 | (-) 191 | 0.007325 |
| 1 2 3 1 | 2 2 1 2 | 59 25 | (-) 2459 | 0.003985 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (+) 2490 | -0.004924 |
| 1 2 3 1 | 33 2 1 2 | 90 25 | (-) 2490 | 0.013269 |
| 1 2 3 1 | 34 2 1 2 | 91 25 | (-) 2491 | -0.007134 |
| 1 2 3 1 | 35 2 1 2 | 92 25 | (-) 2492 | -0.007626 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (+) 4602 | 0.004138 |
| 3 1 1 2 | 2 1 1 1 | 2 47 | (-) 4602 | 0.014489 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (+) 4625 | -0.004924 |
| 3 1 1 2 | 2 1 2 1 | 25 47 | (-) 4625 | -0.013269 |
| 3 1 1 2 | 2 2 1 1 | 2 48 | (-) 4702 | -0.007325 |
| 3 1 1 2 | 2 2 2 1 | 25 48 | (-) 4725 | 0.007134 |
| 3 1 1 2 | 2 3 2 1 | 25 49 | (-) 4825 | 0.007626 |
| 3 1 1 2 | 2 13 1 1 | 2 59 | (-) 5802 | 0.003986 |
| 3 1 1 2 | 2 14 1 1 | 2 60 | (-) 5902 | -0.005322 |
| 3 1 1 2 | 2 15 1 1 | 2 61 | (-) 6002 | 0.007136 |
| 3 1 1 2 | 2 15 2 1 | 25 61 | (-) 6025 | -0.006071 |
| 3 1 1 2 | 2 16 1 1 | 2 62 | (-) 6102 | -0.004197 |
| 3 1 1 2 | 2 18 2 1 | 25 64 | (-) 6325 | -0.003905 |
| 3 1 1 2 | 2 21 1 1 | 2 67 | (-) 6602 | -0.005008 |
| 3 1 1 2 | 2 24 2 1 | 25 70 | (-) 6925 | -0.003985 |
| 4 1 2 2 | 11 1 1 1 | 57 47 | (-) 4657 | 0.005649 |
| 4 1 2 2 | 4 3 1 1 | 50 49 | (-) 4850 | 0.005203 |
| 4 1 2 2 | 4 12 1 1 | 50 58 | (-) 5750 | -0.006205 |
| 4 1 2 2 | 4 14 1 1 | 50 60 | (-) 5950 | -0.007880 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (+) 6047 | -0.005602 |
| 4 1 2 2 | 1 15 1 1 | 47 61 | (-) 6047 | -0.006205 |
| 4 1 2 2 | 2 15 1 1 | 48 61 | (+) 6048 | 0.004665 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (+) 6049 | -0.006426 |
| 4 1 2 2 | 3 15 1 1 | 49 61 | (-) 6049 | -0.007880 |
| 4 1 2 2 | 7 15 1 1 | 53 61 | (-) 6053 | -0.008338 |
| 4 1 2 2 | 11 15 1 1 | 57 61 | (-) 6057 | 0.004269 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (+) 6350 | 0.006895 |
| 4 1 2 2 | 4 18 1 1 | 50 64 | (-) 6350 | -0.008338 |
| 4 1 2 2 | 3 22 1 1 | 49 68 | (+) 6749 | 0.005331 |
| 4 1 2 2 | 4 22 1 1 | 50 68 | (-) 6750 | -0.004269 |
| 4 1 2 2 | 5 22 1 1 | 51 68 | (+) 6751 | 0.004440 |
| 4 1 2 2 | 4 24 1 1 | 50 70 | (-) 6950 | -0.004711 |
| 1 1 3 2 | 35 1 1 1 | 92 47 | (-) 4692 | 0.003823 |
| 1 1 3 2 | 33 3 1 1 | 90 49 | (-) 4890 | -0.003823 |
| 1 1 3 2 | 2 15 1 1 | 59 61 | (-) 6059 | -0.004711 |
| 1 1 3 2 | 35 15 1 1 | 92 61 | (-) 6092 | 0.005203 |
| 1 1 3 2 | 33 22 1 1 | 90 68 | (-) 6790 | 0.005649 |
| 4 1 1 1 | 11 2 2 2 | 22 45 | (-) 13014 | -0.004122 |
| 4 1 1 1 | 10 3 2 2 | 21 46 | (-) 13081 | 0.007514 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (+) 13082 | -0.005649 |
| 4 1 1 1 | 11 3 2 2 | 22 46 | (-) 13082 | -0.004126 |
| 4 1 1 1 | 1 4 1 2 | 1 47 | (-) 13129 | 0.003786 |
| 4 1 1 1 | 7 4 2 2 | 18 47 | (-) 13146 | -0.008111 |
| 4 1 1 1 | 9 4 2 2 | 20 47 | (+) 13148 | 0.004861 |
| 4 1 1 1 | 10 4 2 2 | 21 47 | (-) 13149 | 0.005153 |
| 4 1 1 1 | 7 5 2 2 | 18 48 | (-) 13214 | -0.004341 |
| 4 1 1 1 | 9 5 2 2 | 20 48 | (-) 13216 | -0.005503 |
| 4 1 1 1 | 4 6 2 2 | 15 49 | (-) 13279 | 0.007466 |
| 4 1 1 1 | 9 9 1 2 | 9 52 | (-) 13477 | 0.003945 |
| 4 1 1 1 | 6 10 1 2 | 6 53 | (-) 13542 | -0.006233 |
| 4 1 1 1 | 9 10 1 2 | 9 53 | (-) 13545 | 0.005180 |
| 4 1 1 1 | 2 13 1 2 | 2 56 | (-) 13742 | -0.004765 |
| 4 1 1 1 | 4 13 1 2 | 4 56 | (-) 13744 | -0.004226 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (+) 13015 | -0.005634 |
| 3 1 2 1 | 1 2 1 2 | 23 45 | (-) 13015 | 0.004165 |
| 3 1 2 1 | 4 2 1 2 | 26 45 | (+) 13018 | -0.003963 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (+) 13083 | -0.004402 |
| 3 1 2 1 | 1 3 1 2 | 23 46 | (-) 13083 | -0.011031 |
| 3 1 2 1 | 2 3 1 2 | 24 46 | (-) 13084 | -0.005812 |
| 3 1 2 1 | 3 3 1 2 | 25 46 | (-) 13085 | 0.005989 |
| 3 1 2 1 | 7 3 1 2 | 29 46 | (-) 13089 | 0.005314 |
| 3 1 2 1 | 8 3 1 2 | 30 46 | (-) 13090 | 0.004814 |
| 3 1 2 1 | 1 4 1 2 | 23 47 | (-) 13151 | 0.009608 |
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.004600 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (+) 13040 | 0.005674 |
| 2 1 3 1 | 3 2 1 2 | 48 45 | (-) 13040 | 0.009411 |
| 2 1 3 1 | 4 2 1 2 | 49 45 | (-) 13041 | 0.007394 |
| 2 1 3 1 | 8 2 1 2 | 53 45 | (-) 13045 | 0.004345 |
| 2 1 3 1 | 9 2 1 2 | 54 45 | (-) 13046 | -0.005502 |
| 2 1 3 1 | 18 3 1 2 | 63 46 | (-) 13123 | -0.016313 |
| 2 1 3 1 | 20 3 1 2 | 65 46 | (-) 13125 | 0.005514 |
| 2 1 3 1 | 21 3 1 2 | 66 46 | (-) 13126 | 0.007171 |
| 2 1 3 1 | 23 3 1 2 | 68 46 | (-) 13128 | -0.006139 |
| 2 1 3 1 | 15 5 1 2 | 60 48 | (-) 13256 | 0.005424 |
| 2 1 3 1 | 3 11 1 2 | 48 54 | (-) 13652 | -0.003775 |
| 2 1 3 1 | 22 13 1 2 | 67 56 | (-) 13807 | 0.005053 |
| 4 2 1 2 | 1 5 1 1 | 1 91 | (-) 16121 | 0.005989 |
| 4 2 1 2 | 5 5 1 1 | 5 91 | (-) 16125 | -0.005314 |
| 4 2 1 2 | 6 5 1 1 | 6 91 | (-) 16126 | -0.004814 |
| 4 2 1 2 | 9 15 2 1 | 20 101 | (-) 16820 | 0.005053 |
| 3 2 2 2 | 21 3 1 1 | 43 89 | (-) 16027 | -0.004122 |
| 3 2 2 2 | 22 3 1 1 | 44 89 | (-) 16028 | 0.004165 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (+) 16076 | -0.005674 |
| 3 2 2 2 | 2 4 1 1 | 24 90 | (-) 16076 | -0.009411 |
| 3 2 2 2 | 3 4 1 1 | 25 90 | (-) 16077 | 0.007394 |
| 3 2 2 2 | 7 4 1 1 | 29 90 | (-) 16081 | 0.004345 |
| 3 2 2 2 | 8 4 1 1 | 30 90 | (-) 16082 | 0.005502 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (+) 16159 | 0.005634 |
| 3 2 2 2 | 17 5 1 1 | 39 91 | (-) 16159 | -0.008111 |
| 3 2 2 2 | 20 5 1 1 | 42 91 | (-) 16162 | 0.005153 |
| 3 2 2 2 | 22 5 1 1 | 44 91 | (-) 16164 | 0.009608 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (+) 16292 | -0.004861 |
| 3 2 2 2 | 14 7 1 1 | 36 93 | (-) 16292 | 0.007466 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (+) 16555 | 0.003963 |
| 3 2 2 2 | 5 11 1 1 | 27 97 | (-) 16555 | -0.006233 |
| 3 2 2 2 | 8 11 1 1 | 30 97 | (-) 16558 | 0.005180 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.004600 |
| 2 2 3 2 | 20 4 1 1 | 65 90 | (-) 16117 | 0.007514 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (+) 16118 | -0.005649 |
| 2 2 3 2 | 21 4 1 1 | 66 90 | (-) 16118 | -0.004126 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (+) 16119 | 0.004402 |
| 2 2 3 2 | 22 4 1 1 | 67 90 | (-) 16119 | 0.011031 |
| 2 2 3 2 | 23 4 1 1 | 68 90 | (-) 16120 | -0.005812 |
| 2 2 3 2 | 17 5 1 1 | 62 91 | (-) 16182 | -0.016313 |
| 2 2 3 2 | 19 5 1 1 | 64 91 | (-) 16184 | 0.005514 |
| 2 2 3 2 | 20 5 1 1 | 65 91 | (-) 16185 | 0.007171 |
| 2 2 3 2 | 22 5 1 1 | 67 91 | (-) 16187 | -0.006139 |
| 2 2 3 2 | 23 5 1 1 | 68 91 | (-) 16188 | 0.003786 |
| 2 2 3 2 | 17 6 1 1 | 62 92 | (-) 16250 | -0.004341 |
| 2 2 3 2 | 19 6 1 1 | 64 92 | (-) 16252 | -0.005503 |
| 2 2 3 2 | 14 7 1 1 | 59 93 | (-) 16315 | 0.005424 |
| 2 2 3 2 | 8 10 1 1 | 53 96 | (-) 16513 | 0.003945 |
| 2 2 3 2 | 2 13 1 1 | 47 99 | (-) 16711 | -0.003775 |
| 2 2 3 2 | 1 14 1 1 | 46 100 | (-) 16778 | -0.004765 |
| 2 2 3 2 | 3 14 1 1 | 48 100 | (-) 16780 | -0.004226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.003743
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= 0.526272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511134 13.908662
2 0.526304 14.321454
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -458.762112961609091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8762 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9205 %
||T1||/||T2|| : 9.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689707 |
| 3 2 | 1 1 | 23 | | 0.689707 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025272 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021202
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6620 %
Double Excitation Contribution (+/-): 0.2254 % / 1.1126 %
||T1||/||T2|| : 8.5872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.695633 |
| 3 2 | 1 1 | 23 | | 0.695633 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.030589 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | 0.030589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198658
Printed all double excitations greater than 0.023134
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.511134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.511130 13.908547
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -458.777287037299516
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.9085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8762 %
Double Excitation Contribution (+/-): 0.2033 % / 0.9205 %
||T1||/||T2|| : 9.3800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.689707 |
| 3 2 | 1 1 | 23 | | 0.689707 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 22 1 1 2 | 67 44 | (-) 12991 | -0.025272 |
| 2 2 3 2 | 21 3 1 1 | 66 89 | (-) 16050 | -0.025272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021202
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -459.0351469041
Total MP2 energy: -459.2610165400
Total CC2 energy: -459.2615656180
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5264857 | 14.32641 | 115550.264 | 97.69 |
| ^1A1 | 2 | 0.5673319 | 15.43789 | 124514.965 | 96.91 |
| ^1A1 | 3 | 0.5736976 | 15.61111 | 125912.069 | 95.73 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4931440 | 13.41913 | 108232.600 | 99.43 |
| ^3A1 | 2 | 0.5144679 | 13.99938 | 112912.662 | 99.26 |
| ^3A1 | 3 | 0.5281094 | 14.37059 | 115906.625 | 99.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3795407 | 10.32783 | 83299.545 | 97.04 |
| ^1B1 | 2 | 0.4580074 | 12.46301 | 100520.995 | 97.31 |
| ^1B1 | 3 | 0.5236243 | 14.24854 | 114922.252 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3681984 | 10.01919 | 80810.202 | 99.16 |
| ^3B1 | 2 | 0.4289151 | 11.67137 | 94135.991 | 99.32 |
| ^3B1 | 3 | 0.5051381 | 13.74551 | 110864.991 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3795407 | 10.32783 | 83299.545 | 97.04 |
| ^1B2 | 2 | 0.4580074 | 12.46301 | 100520.995 | 97.31 |
| ^1B2 | 3 | 0.5236243 | 14.24854 | 114922.252 | 97.27 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3681984 | 10.01919 | 80810.202 | 99.16 |
| ^3B2 | 2 | 0.4289151 | 11.67137 | 94135.991 | 99.32 |
| ^3B2 | 3 | 0.5051381 | 13.74551 | 110864.991 | 99.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5264859 | 14.32641 | 115550.293 | 97.20 |
| ^1A2 | 2 | 0.5300267 | 14.42276 | 116327.411 | 97.34 |
| ^1A2 | 3 | 0.5899907 | 16.05446 | 129487.994 | 97.69 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5144682 | 13.99939 | 112912.713 | 99.26 |
| ^3A2 | 2 | 0.5312237 | 14.45533 | 116590.124 | 99.14 |
| ^3A2 | 3 | 0.5617499 | 15.28599 | 123289.847 | 99.47 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.7350798740
2 ^1A1 -458.6942336881
3 ^1A1 -458.6878680131
1 ^3A1 -458.7684216004
2 ^3A1 -458.7470976712
3 ^3A1 -458.7334561729
1 ^1B1 -458.8820249612
2 ^1B1 -458.8035582619
3 ^1B1 -458.7379413043
1 ^3B1 -458.8933672444
2 ^3B1 -458.8326504811
3 ^3B1 -458.7564275476
1 ^1B2 -458.8820249612
2 ^1B2 -458.8035582619
3 ^1B2 -458.7379413043
1 ^3B2 -458.8933672444
2 ^3B2 -458.8326504811
3 ^3B2 -458.7564275476
1 ^1A2 -458.7350797393
2 ^1A2 -458.7315389301
3 ^1A2 -458.6715749011
1 ^3A2 -458.7470974369
2 ^3A2 -458.7303419220
3 ^3A2 -458.6998157387
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.2615656180
Total CCSD energy: -459.2794361568
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5235156 | 14.24559 | 114898.402 | 96.80 |
| ^1A1 | 2 | 0.5630750 | 15.32205 | 123580.671 | 94.73 |
| ^1A1 | 3 | 0.5689645 | 15.48231 | 124873.275 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4920020 | 13.38806 | 107981.961 | 99.28 |
| ^3A1 | 2 | 0.5125013 | 13.94587 | 112481.037 | 99.06 |
| ^3A1 | 3 | 0.5251730 | 14.29068 | 115262.144 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3785649 | 10.30127 | 83085.385 | 96.32 |
| ^1B1 | 2 | 0.4552461 | 12.38788 | 99914.963 | 96.34 |
| ^1B1 | 3 | 0.5202447 | 14.15658 | 114180.505 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3670373 | 9.98759 | 80555.365 | 98.99 |
| ^3B1 | 2 | 0.4267429 | 11.61226 | 93659.239 | 99.12 |
| ^3B1 | 3 | 0.5028756 | 13.68394 | 110368.439 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3785649 | 10.30127 | 83085.385 | 96.32 |
| ^1B2 | 2 | 0.4552461 | 12.38788 | 99914.963 | 96.34 |
| ^1B2 | 3 | 0.5202447 | 14.15658 | 114180.505 | 96.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3670373 | 9.98759 | 80555.365 | 98.99 |
| ^3B2 | 2 | 0.4267429 | 11.61226 | 93659.239 | 99.12 |
| ^3B2 | 3 | 0.5028756 | 13.68394 | 110368.439 | 98.97 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5235161 | 14.24560 | 114898.500 | 96.17 |
| ^1A2 | 2 | 0.5271044 | 14.34324 | 115686.048 | 96.37 |
| ^1A2 | 3 | 0.5839047 | 15.88885 | 128152.261 | 96.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5125016 | 13.94588 | 112481.098 | 99.06 |
| ^3A2 | 2 | 0.5277881 | 14.36185 | 115836.106 | 98.88 |
| ^3A2 | 3 | 0.5580387 | 15.18501 | 122475.339 | 99.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.7559205116
2 ^1A1 -458.7163611823
3 ^1A1 -458.7104716469
1 ^3A1 -458.7874341347
2 ^3A1 -458.7669348402
3 ^3A1 -458.7542631800
1 ^1B1 -458.9008712844
2 ^1B1 -458.8241900822
3 ^1B1 -458.7591914919
1 ^3B1 -458.9123989060
2 ^3B1 -458.8526932617
3 ^3B1 -458.7765605437
1 ^1B2 -458.9008712844
2 ^1B2 -458.8241900822
3 ^1B2 -458.7591914919
1 ^3B2 -458.9123989060
2 ^3B2 -458.8526932617
3 ^3B2 -458.7765605437
1 ^1A2 -458.7559200643
2 ^1A2 -458.7523317349
3 ^1A2 -458.6955314880
1 ^3A2 -458.7669345599
2 ^3A2 -458.7516480169
3 ^3A2 -458.7213974448
Total SCF energy: -459.0351469041
Total RSTAR energy: -459.2794361568
Total CC3 energy: -459.2884167386
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.5217264 | 14.19690 | 114505.699 | 96.28 |
| ^1A1 | 2 | 0.5600016 | 15.23842 | 122906.142 | 93.29 |
| ^1A1 | 3 | 0.5654145 | 15.38571 | 124094.140 | 93.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4914511 | 13.37306 | 107861.049 | 99.16 |
| ^3A1 | 2 | 0.5111308 | 13.90858 | 112180.234 | 98.88 |
| ^3A1 | 3 | 0.5248920 | 14.28304 | 115200.474 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3765737 | 10.24709 | 82648.372 | 95.61 |
| ^1B1 | 2 | 0.4535460 | 12.34161 | 99541.843 | 95.74 |
| ^1B1 | 3 | 0.5185171 | 14.10957 | 113801.342 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3656577 | 9.95005 | 80252.584 | 98.79 |
| ^3B1 | 2 | 0.4259518 | 11.59074 | 93485.608 | 98.97 |
| ^3B1 | 3 | 0.5014959 | 13.64640 | 110065.618 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3765737 | 10.24709 | 82648.372 | 95.61 |
| ^1B2 | 2 | 0.4535460 | 12.34161 | 99541.843 | 95.74 |
| ^1B2 | 3 | 0.5185171 | 14.10957 | 113801.342 | 95.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3656577 | 9.95005 | 80252.584 | 98.79 |
| ^3B2 | 2 | 0.4259518 | 11.59074 | 93485.608 | 98.97 |
| ^3B2 | 3 | 0.5014959 | 13.64640 | 110065.618 | 98.76 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5217236 | 14.19682 | 114505.084 | 95.51 |
| ^1A2 | 2 | 0.5253101 | 14.29441 | 115292.240 | 95.68 |
| ^1A2 | 3 | 0.5830785 | 15.86637 | 127970.935 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5111297 | 13.90855 | 112180.002 | 98.88 |
| ^3A2 | 2 | 0.5263038 | 14.32145 | 115510.326 | 98.66 |
| ^3A2 | 3 | 0.5578995 | 15.18122 | 122444.794 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -458.7666903819
2 ^1A1 -458.7284151442
3 ^1A1 -458.7230022302
1 ^3A1 -458.7969656339
2 ^3A1 -458.7772859792
3 ^3A1 -458.7635247540
1 ^1B1 -458.9118430425
2 ^1B1 -458.8348707260
3 ^1B1 -458.7698996695
1 ^3B1 -458.9227590582
2 ^3B1 -458.8624649619
3 ^3B1 -458.7869208783
1 ^1B2 -458.9118430425
2 ^1B2 -458.8348707260
3 ^1B2 -458.7698996695
1 ^3B2 -458.9227590582
2 ^3B2 -458.8624649619
3 ^3B2 -458.7869208783
1 ^1A2 -458.7666931851
2 ^1A2 -458.7631066375
3 ^1A2 -458.7053382500
1 ^3A2 -458.7772870373
2 ^3A2 -458.7621129616
3 ^3A2 -458.7305172034
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 9689.759 2440.886
Date and time (Linux) : Wed Jan 22 18:44:07 2020
Host name : nazare095.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 41 minutes 35 seconds
Total wall time used in DALTON: 40 minutes 42 seconds
Date and time (Linux) : Wed Jan 22 18:44:07 2020
Host name : nazare095.cluster
Reference in New Issue Copy Permalink