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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) : Sat Jan 18 07:26:54 2020
Host name : nazare109
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/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
1 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=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=1.0 Atoms=1
H 0.00000000 0.0000000000 3.300
*******************************************************************
*********** 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: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
Atomic type no. 2
--------------------
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"
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
----------------------------
3 : 0.00000000 0.00000000 -0.41449314 Isotope 1
1 : 0.00000000 0.00000000 2.88550686 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
---------------
Li 7.016005
H 1.007825
Total mass: 8.023830 amu
Natural abundance: 92.486 %
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
----------------------------------------------------------------------
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 4.0000 120 105
----------------------------------------------------------------------
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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4144931411
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 H z 6
Symmetry B1 ( 2)
3 Li x 1
4 H x 4
Symmetry B2 ( 3)
5 Li y 2
6 H y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li H
------ ------
Li : 0.000000
H : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.687345 0.000000 1.000000 0.000000
IC 2.687345 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 188058.84 MHz ( 6.272968 cm-1)
@ Nuclear repulsion energy : 0.909090909091 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 46 24 24 11
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li s 5
6 Li pz 8
7 Li pz 11
8 Li pz 14
9 Li pz 17
10 Li dxx 18
11 Li dyy 21
12 Li dzz 23
13 Li dxx 24
14 Li dyy 27
15 Li dzz 29
16 Li dxx 30
17 Li dyy 33
18 Li dzz 35
19 Li fxxz 38
20 Li fyyz 43
21 Li fzzz 45
22 Li fxxz 48
23 Li fyyz 53
24 Li fzzz 55
25 Li g500 56
26 Li g500 59
27 Li g500 61
28 Li g500 66
29 Li g500 68
30 Li g500 70
31 H s 71
32 H s 72
33 H s 73
34 H s 74
35 H pz 77
36 H pz 80
37 H pz 83
38 H dxx 84
39 H dyy 87
40 H dzz 89
41 H dxx 90
42 H dyy 93
43 H dzz 95
44 H fxxz 98
45 H fyyz 103
46 H fzzz 105
Symmetry B1 ( 2)
47 Li px 6
48 Li px 9
49 Li px 12
50 Li px 15
51 Li dxz 20
52 Li dxz 26
53 Li dxz 32
54 Li fxxx 36
55 Li fxyy 39
56 Li fxzz 41
57 Li fxxx 46
58 Li fxyy 49
59 Li fxzz 51
60 Li g500 58
61 Li g500 63
62 Li g500 65
63 H px 75
64 H px 78
65 H px 81
66 H dxz 86
67 H dxz 92
68 H fxxx 96
69 H fxyy 99
70 H fxzz 101
Symmetry B2 ( 3)
71 Li py 7
72 Li py 10
73 Li py 13
74 Li py 16
75 Li dyz 22
76 Li dyz 28
77 Li dyz 34
78 Li fxxy 37
79 Li fyyy 42
80 Li fyzz 44
81 Li fxxy 47
82 Li fyyy 52
83 Li fyzz 54
84 Li g500 60
85 Li g500 67
86 Li g500 69
87 H py 76
88 H py 79
89 H py 82
90 H dyz 88
91 H dyz 94
92 H fxxy 97
93 H fyyy 102
94 H fyzz 104
Symmetry A2 ( 4)
95 Li dxy 19
96 Li dxy 25
97 Li dxy 31
98 Li fxyz 40
99 Li fxyz 50
100 Li g500 57
101 Li g500 62
102 Li g500 64
103 H dxy 85
104 H dxy 91
105 H fxyz 100
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 1.64202744 4.17361717 13.92168836
Time used in DERHAM is 0.11 seconds
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
HERMIT - Megabytes written: 40.878
Time used in TWOINT is 2.55 seconds
Total CPU time used in HERMIT: 2.85 seconds
Total wall time used in HERMIT: 0.73 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: 4 1 1 0
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
-2.481103 -0.577372 -0.171678 -0.073847
Huckel EWMO eigenvalues for symmetry : 2
-0.130000
Huckel EWMO eigenvalues for symmetry : 3
-0.130000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
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 4
@ 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 105 | 46 24 24 11
@ Number of basis functions 105 | 46 24 24 11
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 0.86 seconds
WALL time used in FORMSUP is 0.30 seconds
@ 1 -7.92928364662 7.66D-01 -7.93D+00 2 0 0 0
Virial theorem: -V/T = 1.965357
@ MULPOP Li 0.66; H -0.66;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.98096542194 1.61D-01 -5.17D-02 2 0 0 0
Virial theorem: -V/T = 1.999084
@ MULPOP Li 0.46; H -0.46;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.98501758204 2.52D-02 -4.05D-03 2 0 0 0
Virial theorem: -V/T = 2.005478
@ MULPOP Li 0.36; H -0.36;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.98517186031 4.16D-03 -1.54D-04 2 0 0 0
Virial theorem: -V/T = 2.006041
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 5 -7.98517961133 1.11D-03 -7.75D-06 2 0 0 0
Virial theorem: -V/T = 2.005972
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 6 -7.98518040674 2.32D-04 -7.95D-07 2 0 0 0
Virial theorem: -V/T = 2.005947
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 7 -7.98518043887 3.81D-05 -3.21D-08 2 0 0 0
Virial theorem: -V/T = 2.005942
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 8 -7.98518043960 2.92D-06 -7.30D-10 2 0 0 0
Virial theorem: -V/T = 2.005942
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 9 -7.98518043960 2.57D-07 -2.72D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.985180439605 2.57D-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 : 4
Orbital occupations : 2 0 0 0
Sym Hartree-Fock orbital energies
1 A1 -2.45910886 -0.29335563 -0.00716446 0.05097888 0.05818879
0.13914290 0.16548616 0.17406557 0.22968735 0.31685379
0.39270931 0.40554964 0.45275822 0.50376649 0.55513720
0.64759627 0.72653557 0.81225810 0.95757128 0.98703898
1.22322794 1.23377043
2 B1 0.02835297 0.09737230 0.17334910 0.27686006 0.45597088
0.48418205 0.49274306 0.64986921 0.92859869 0.99665420
1.23768790 1.29779533 1.33729112 1.44671144 1.48058690
1.96828873 2.29014919 3.06668014 4.29749574 4.86340405
3 B2 0.02835297 0.09737230 0.17334910 0.27686006 0.45597088
0.48418205 0.49274306 0.64986921 0.92859869 0.99665420
1.23768790 1.29779533 1.33729112 1.44671144 1.48058690
1.96828873 2.29014919 3.06668014 4.29749574 4.86340405
4 A2 0.16548616 0.45275822 0.50376649 0.98703898 1.23377043
1.23630932 1.35053778 1.96217969 2.51039920 6.32408148
8.48336230
E(LUMO) : -0.00716446 au (symmetry 1)
- E(HOMO) : -0.29335563 au (symmetry 1)
------------------------------------------
gap : 0.28619117 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.374 0.429
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.985180439605
@ Nuclear repulsion: 0.909090909091
@ Electronic energy: -8.894271348696
@ Final gradient norm: 0.000000256519
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 18Jan20 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 1.0023 -0.0053 -0.0073 0.0558 0.0105 -0.0331 -0.0000
2 Li :s 0.0086 0.1643 -0.1078 -0.0340 0.0531 -0.0386 -0.0000
3 Li :s 0.0248 0.0356 -8.0290 35.6640 5.6171 -22.3968 -0.0000
4 Li :s -0.0056 0.3945 14.1417 -63.6122 -10.0515 38.9430 0.0000
5 Li :s 0.0003 0.0350 -2.1516 6.6162 1.3609 -2.8937 -0.0000
6 Li :pz -0.0207 0.0549 0.0326 0.0307 -0.0312 0.0185 0.0000
7 Li :pz 0.0400 0.1198 0.1081 -0.0087 0.1960 -0.2057 -0.0000
8 Li :pz 0.0030 0.0688 0.0622 0.6430 -1.4569 1.0332 0.0000
9 Li :pz -0.0007 0.0107 0.4703 -0.3153 1.5567 -0.6034 -0.0000
10 Li :dxx -0.0001 -0.0039 0.0266 -0.0644 0.0358 0.1944 -0.3980
11 Li :dyy -0.0001 -0.0039 0.0266 -0.0644 0.0358 0.1944 0.3980
12 Li :dzz -0.0010 0.0079 -0.0019 -0.0829 -0.1048 -0.2953 -0.0000
13 Li :dxx -0.0054 -0.0071 -0.1263 0.3299 -0.1627 -0.8915 1.7839
14 Li :dyy -0.0054 -0.0071 -0.1263 0.3299 -0.1627 -0.8915 -1.7839
15 Li :dzz -0.0068 -0.0042 0.0030 0.3981 0.4842 1.3214 0.0000
16 Li :dxx 0.0005 -0.0359 -1.5291 6.9680 1.1992 -4.0298 -0.8981
17 Li :dyy 0.0005 -0.0359 -1.5291 6.9680 1.1992 -4.0298 0.8981
18 Li :dzz 0.0005 -0.0189 -1.6087 6.9159 0.8569 -5.2825 -0.0000
19 Li :fxxz -0.0026 -0.0014 -0.0015 0.0074 -0.0208 0.0202 -0.0142
20 Li :fyyz -0.0026 -0.0014 -0.0015 0.0074 -0.0208 0.0202 0.0142
21 Li :fzzz -0.0030 0.0028 -0.0004 0.0058 -0.0139 0.0163 -0.0000
22 Li :fxxz -0.0035 -0.0032 0.0052 -0.0130 0.0437 -0.0652 0.0441
23 Li :fyyz -0.0035 -0.0032 0.0052 -0.0130 0.0437 -0.0652 -0.0441
24 Li :fzzz -0.0035 -0.0006 0.0043 -0.0120 0.0386 -0.0369 -0.0000
25 Li :g500 0.0003 -0.0001 0.0062 -0.0102 0.0145 0.0589 -0.1359
26 Li :g500 0.0005 -0.0003 0.0124 -0.0204 0.0290 0.1177 0.0000
27 Li :g500 0.0008 0.0001 0.0026 -0.0265 -0.0192 -0.0494 -0.1356
28 Li :g500 0.0003 -0.0001 0.0062 -0.0102 0.0145 0.0589 0.1359
29 Li :g500 0.0008 0.0001 0.0026 -0.0265 -0.0192 -0.0494 0.1356
30 Li :g500 0.0004 0.0013 -0.0036 -0.0164 -0.0326 -0.1083 -0.0000
31 H :s 0.0046 0.7515 0.1233 0.0355 -0.1556 -0.1962 0.0000
32 H :s -0.0005 -0.0312 -0.0004 -0.0085 0.0303 0.0379 0.0000
33 H :s 0.0004 -0.1031 -0.0331 0.0390 -0.1404 -0.0864 -0.0000
34 H :s -0.0009 0.0545 0.0636 -0.0596 0.3084 0.2604 0.0000
35 H :pz 0.0012 -0.0002 0.0059 -0.0063 0.0190 0.0336 -0.0000
36 H :pz -0.0046 -0.0059 -0.0221 0.0248 -0.0689 -0.1283 0.0000
37 H :pz -0.0006 -0.0041 0.0096 -0.0074 0.0351 0.0569 -0.0000
44 H :fxxz 0.0005 0.0003 0.0021 -0.0022 0.0068 0.0120 -0.0002
45 H :fyyz 0.0005 0.0003 0.0021 -0.0022 0.0068 0.0120 0.0002
46 H :fzzz 0.0004 0.0002 0.0023 -0.0025 0.0072 0.0134 -0.0000
Orbital 8 9 10 11 12
1 Li :s -0.0902 0.0206 0.0295 -0.0095 0.0137
2 Li :s -0.3514 0.0074 0.0517 0.1226 0.2929
3 Li :s -62.6440 7.7162 22.1701 -44.8072 -54.4241
4 Li :s 107.3462 -16.3564 -34.1566 79.9693 93.9165
5 Li :s -7.0877 1.1933 1.7137 -3.9328 -4.5067
6 Li :pz 0.0231 0.0414 0.0952 -0.0164 0.0056
7 Li :pz 0.4119 0.5160 2.0053 0.7461 -0.0205
8 Li :pz -0.7891 -4.5163 1.0422 1.1476 -1.1204
9 Li :pz 0.3031 1.1266 0.2259 -0.0748 0.2356
10 Li :dxx 0.0287 0.1599 -0.0912 0.1880 -0.4392
11 Li :dyy 0.0287 0.1599 -0.0912 0.1880 -0.4392
12 Li :dzz 0.1684 -0.3683 0.3277 -0.6971 0.3270
13 Li :dxx -0.2011 -0.7313 0.4464 -1.0014 1.9514
14 Li :dyy -0.2011 -0.7313 0.4464 -1.0014 1.9514
15 Li :dzz -0.8462 1.6327 -1.3970 3.4342 -1.7439
16 Li :dxx -12.5299 2.1470 4.0371 -9.6169 -12.0744
17 Li :dyy -12.5299 2.1470 4.0371 -9.6169 -12.0744
18 Li :dzz -12.2379 0.0985 5.9861 -9.9107 -11.5146
19 Li :fxxz -0.0192 -0.0534 -0.0569 -0.0212 -0.0284
20 Li :fyyz -0.0192 -0.0534 -0.0569 -0.0212 -0.0284
21 Li :fzzz -0.0156 -0.0327 -0.0424 0.0030 -0.0288
22 Li :fxxz 0.0555 0.1255 0.1196 -0.0109 0.0807
23 Li :fyyz 0.0555 0.1255 0.1196 -0.0109 0.0807
24 Li :fzzz 0.0408 0.0586 0.2175 0.0600 0.0612
25 Li :g500 -0.0095 0.0571 -0.0259 0.0610 -0.1599
26 Li :g500 -0.0191 0.1141 -0.0519 0.1221 -0.3198
27 Li :g500 0.0304 -0.0622 0.0830 -0.2028 -0.0465
28 Li :g500 -0.0095 0.0571 -0.0259 0.0610 -0.1599
29 Li :g500 0.0304 -0.0622 0.0830 -0.2028 -0.0465
30 Li :g500 0.0397 -0.1210 0.1245 -0.2523 0.1116
31 H :s 0.0367 0.3987 -0.3114 0.1235 -0.1285
32 H :s 0.0082 0.1330 -0.1014 0.0021 0.0312
33 H :s -0.0749 -1.0647 0.7724 0.2676 -0.3639
34 H :s 0.1848 4.6341 -5.9172 -3.3680 1.5362
35 H :pz 0.0107 -0.0360 0.1410 0.2089 -0.0727
36 H :pz -0.0359 0.1284 -0.5430 -0.7935 0.2639
37 H :pz 0.0184 -0.1479 0.3988 0.5124 -0.1977
41 H :dxx 0.0027 0.0527 -0.0552 -0.0309 0.0215
42 H :dyy 0.0027 0.0527 -0.0552 -0.0309 0.0215
43 H :dzz 0.0061 0.0591 -0.0512 -0.0452 0.0333
44 H :fxxz 0.0035 -0.0141 0.0542 0.0772 -0.0266
45 H :fyyz 0.0035 -0.0141 0.0542 0.0772 -0.0266
46 H :fzzz 0.0039 -0.0128 0.0534 0.0803 -0.0273
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0217 0.0720 -0.0275 0.1039 -0.0291 0.0000 0.0216
2 Li :px 0.1757 -0.2706 -0.0718 1.6728 -0.1781 0.0000 0.0966
3 Li :px -0.4170 2.0967 -0.2381 -2.8281 0.1688 -0.0000 0.0179
4 Li :px 1.1895 -1.3514 0.0922 0.9857 -0.0468 -0.0000 -0.0097
5 Li :dxz -0.0925 -0.0950 -0.7890 0.1000 1.5988 -0.0000 -0.9488
6 Li :dxz 0.4066 0.3943 3.5393 -0.5539 -7.3757 -0.0000 4.4771
7 Li :dxz -0.2039 -0.3050 -1.7474 0.0744 1.6249 0.0000 -0.8549
8 Li :fxxx -0.0084 0.0291 0.0042 -0.0754 0.0322 0.0809 0.0597
9 Li :fxyy -0.0084 0.0291 0.0042 -0.0754 0.0322 -0.2427 0.0597
10 Li :fxzz -0.0098 0.0259 -0.0268 -0.0868 -0.1013 -0.0000 -0.2205
11 Li :fxxx 0.0211 -0.0646 -0.0145 0.1886 -0.1121 -0.2623 -0.1940
12 Li :fxyy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 0.7870 -0.1940
13 Li :fxzz 0.0243 -0.0561 0.0755 0.2236 0.4533 0.0000 0.7318
14 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 0.0067 -0.3307
15 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 -0.0202 -0.3307
16 Li :g500 -0.0318 -0.0308 -0.2695 0.0377 0.5619 0.0000 -0.3302
17 H :px 0.0016 0.0027 0.0029 0.0003 -0.0435 -0.0000 -0.0598
18 H :px -0.0034 -0.0062 -0.0175 0.0032 0.1549 0.0000 0.2549
19 H :px 0.0050 0.0129 -0.0245 -0.0064 -0.1462 -0.0000 -0.2057
21 H :dxz -0.0016 -0.0005 -0.0073 -0.0043 0.0109 -0.0000 -0.0165
22 H :fxxx 0.0005 0.0009 0.0017 -0.0002 -0.0167 0.0000 -0.0240
23 H :fxyy 0.0005 0.0009 0.0017 -0.0002 -0.0167 -0.0001 -0.0240
24 H :fxzz 0.0006 0.0007 0.0021 0.0009 -0.0139 -0.0000 -0.0196
Orbital 8 9 10
1 Li :px -0.3425 -0.0006 0.0482
2 Li :px 0.1776 -0.4377 0.2556
3 Li :px -2.3689 0.1594 0.0650
4 Li :px 0.6425 -0.0315 -0.0142
5 Li :dxz 0.1499 1.0675 2.9727
6 Li :dxz -0.3544 -4.7228 -10.9523
7 Li :dxz 0.0235 0.3363 1.4186
8 Li :fxxx -0.1715 -0.0021 0.0112
9 Li :fxyy -0.1715 -0.0021 0.0112
10 Li :fxzz -0.1806 0.0386 -0.1144
11 Li :fxxx 0.4792 0.0769 -0.0599
12 Li :fxyy 0.4792 0.0769 -0.0599
13 Li :fxzz 0.5070 -0.6568 0.1280
14 Li :g500 0.0390 0.3380 1.0342
15 Li :g500 0.0390 0.3380 1.0342
16 Li :g500 0.0409 0.3603 1.0421
17 H :px -0.0051 0.9985 -0.1666
18 H :px 0.0232 -3.6714 0.6158
19 H :px -0.0298 2.5806 -0.4412
21 H :dxz -0.0045 0.0054 0.0248
22 H :fxxx -0.0023 0.3707 -0.0629
23 H :fxyy -0.0023 0.3707 -0.0629
24 H :fxzz -0.0006 0.3716 -0.0620
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0217 0.0720 -0.0275 0.1039 -0.0291 -0.0000 0.0216
2 Li :py 0.1757 -0.2706 -0.0718 1.6728 -0.1781 0.0000 0.0966
3 Li :py -0.4170 2.0967 -0.2381 -2.8281 0.1688 -0.0000 0.0179
4 Li :py 1.1895 -1.3514 0.0922 0.9857 -0.0468 -0.0000 -0.0097
5 Li :dyz -0.0925 -0.0950 -0.7890 0.1000 1.5988 0.0000 -0.9488
6 Li :dyz 0.4066 0.3943 3.5393 -0.5539 -7.3757 -0.0000 4.4771
7 Li :dyz -0.2039 -0.3050 -1.7474 0.0744 1.6249 0.0000 -0.8549
8 Li :fxxy -0.0084 0.0291 0.0042 -0.0754 0.0322 -0.2427 0.0597
9 Li :fyyy -0.0084 0.0291 0.0042 -0.0754 0.0322 0.0809 0.0597
10 Li :fyzz -0.0098 0.0259 -0.0268 -0.0868 -0.1013 -0.0000 -0.2205
11 Li :fxxy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 0.7870 -0.1940
12 Li :fyyy 0.0211 -0.0646 -0.0145 0.1886 -0.1121 -0.2623 -0.1940
13 Li :fyzz 0.0243 -0.0561 0.0755 0.2236 0.4533 -0.0000 0.7318
14 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 -0.0202 -0.3307
15 Li :g500 -0.0318 -0.0308 -0.2698 0.0360 0.5569 0.0067 -0.3307
16 Li :g500 -0.0318 -0.0308 -0.2695 0.0377 0.5619 0.0000 -0.3302
17 H :py 0.0016 0.0027 0.0029 0.0003 -0.0435 0.0000 -0.0598
18 H :py -0.0034 -0.0062 -0.0175 0.0032 0.1549 -0.0000 0.2549
19 H :py 0.0050 0.0129 -0.0245 -0.0064 -0.1462 0.0000 -0.2057
21 H :dyz -0.0016 -0.0005 -0.0073 -0.0043 0.0109 -0.0000 -0.0165
22 H :fxxy 0.0005 0.0009 0.0017 -0.0002 -0.0167 -0.0001 -0.0240
23 H :fyyy 0.0005 0.0009 0.0017 -0.0002 -0.0167 0.0000 -0.0240
24 H :fyzz 0.0006 0.0007 0.0021 0.0009 -0.0139 0.0000 -0.0196
Orbital 8 9 10
1 Li :py -0.3425 -0.0006 0.0482
2 Li :py 0.1776 -0.4377 0.2556
3 Li :py -2.3689 0.1594 0.0650
4 Li :py 0.6425 -0.0315 -0.0142
5 Li :dyz 0.1499 1.0675 2.9727
6 Li :dyz -0.3544 -4.7228 -10.9523
7 Li :dyz 0.0235 0.3363 1.4186
8 Li :fxxy -0.1715 -0.0021 0.0112
9 Li :fyyy -0.1715 -0.0021 0.0112
10 Li :fyzz -0.1806 0.0386 -0.1144
11 Li :fxxy 0.4792 0.0769 -0.0599
12 Li :fyyy 0.4792 0.0769 -0.0599
13 Li :fyzz 0.5070 -0.6568 0.1280
14 Li :g500 0.0390 0.3380 1.0342
15 Li :g500 0.0390 0.3380 1.0342
16 Li :g500 0.0409 0.3603 1.0421
17 H :py -0.0051 0.9985 -0.1666
18 H :py 0.0232 -3.6714 0.6158
19 H :py -0.0298 2.5806 -0.4412
21 H :dyz -0.0045 0.0054 0.0248
22 H :fxxy -0.0023 0.3707 -0.0629
23 H :fyyy -0.0023 0.3707 -0.0629
24 H :fyzz -0.0006 0.3716 -0.0620
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.7960 -1.6835 -0.7847 3.0988 0.0000 0.0909 0.2371
2 Li :dxy 3.5677 7.8051 3.7073 -11.5196 0.0000 -0.3551 -0.8525
3 Li :dxy -1.7961 -1.6724 -0.7250 1.4492 0.0000 0.0399 0.0899
4 Li :fxyz -0.0283 0.1520 -0.3655 -0.1454 0.0000 0.4414 1.5238
5 Li :fxyz 0.0882 -0.5765 1.1463 0.0820 -0.0000 -0.3286 -0.9790
6 Li :g500 -0.2719 -0.5878 -0.2724 1.0738 0.2887 0.1389 0.0550
7 Li :g500 -0.2719 -0.5878 -0.2724 1.0738 -0.2887 0.1389 0.0550
8 Li :g500 -0.2712 -0.5786 -0.3016 1.0777 -0.0000 -0.5990 0.2500
10 H :dxy -0.0019 0.0054 -0.0089 -0.0005 -0.0000 0.0085 0.0419
11 H :fxyz -0.0004 0.0000 -0.0024 0.0009 -0.0000 -0.0137 0.0068
Orbital 8 9 10
1 Li :dxy -0.8317 -0.0113 0.0897
2 Li :dxy 9.9582 0.1352 -0.3284
3 Li :dxy -0.9629 -0.0052 0.0318
4 Li :fxyz 0.0055 -0.2320 0.1572
5 Li :fxyz -0.0068 -0.0650 -0.0787
6 Li :g500 -1.0993 0.0126 0.0228
7 Li :g500 -1.0993 0.0126 0.0228
8 Li :g500 -1.1007 -0.3020 0.1065
9 H :dxy 0.0002 -0.1516 -0.0419
10 H :dxy -0.0015 1.2021 -0.0570
11 H :fxyz -0.0032 0.0093 1.0106
Total CPU time used in SIRIUS : 1.46 seconds
Total wall time used in SIRIUS : 0.45 seconds
Date and time (Linux) : Sat Jan 18 07:26:55 2020
Host name : nazare109
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4591
In total frozen-core per symmetry-class: 1 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster MP2 energy : -8.0142018997369036
Iter. 1: Coupled cluster CC2 energy : -8.0141974137676737
Iter. 2: Coupled cluster CC2 energy : -8.0143132414930154
Iter. 3: Coupled cluster CC2 energy : -8.0143210855889642
Iter. 4: Coupled cluster CC2 energy : -8.0143187655098806
Iter. 5: Coupled cluster CC2 energy : -8.0143194900813075
Iter. 6: Coupled cluster CC2 energy : -8.0143196578132851
Iter. 7: Coupled cluster CC2 energy : -8.0143196282909894
Iter. 8: Coupled cluster CC2 energy : -8.0143196295234151
CC2 energy converged to within 0.10D-07 is -8.014319629523
Final 2-norm of the CC vector function: 3.01719415D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9851804396
Total MP2 energy: -8.0142018997
Total CC2 energy: -8.0143196295
+--------------------------------------------+
! 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: 1700
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1357870056 3.6949523803
2 0.2216390715 6.0311059300
3 0.2370730664 6.4510862967
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.878532623915315
@@ 1 2 -7.792680558042983
@@ 1 3 -7.777246563084856
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4069 %
Double Excitation Contribution : 4.5931 %
||T1||/||T2|| : 4.5576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.874521 |
| 1 1 | 2 1 | 2 | | 0.365112 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.090348 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065574 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.095089 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.063212 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.061370 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.055484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7264 %
Double Excitation Contribution : 4.2736 %
||T1||/||T2|| : 4.7328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.222122 |
| 1 1 | 2 1 | 2 | | 0.723277 |
| 1 1 | 3 1 | 3 | | 0.571604 |
| 1 1 | 6 1 | 6 | | 0.212545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.067214 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.068493 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069070 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.049979 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.062493 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.055493 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.054203 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.049785 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.041394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.195680
Printed all double excitations greater than 0.041345
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9117 %
Double Excitation Contribution : 4.0883 %
||T1||/||T2|| : 4.8435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.371750 |
| 1 1 | 2 1 | 2 | | -0.456982 |
| 1 1 | 3 1 | 3 | | 0.754595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.048427 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.045092 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.062519 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.041565 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074750 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.056801 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.064441 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.053688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.195869
Printed all double excitations greater than 0.040439
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1158010592 3.1511071151
2 0.2062395741 5.6120642903
3 0.2272205129 6.1829846773
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.898518570276607
@@ 1 2 -7.808080055417022
@@ 1 3 -7.787099116607711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4776 %
Double Excitation Contribution (+/-): 0.0000 % / 0.5224 %
||T1||/||T2|| : 13.7991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.825131 |
| 1 1 | 2 1 | 2 | | 0.334188 |
| 1 1 | 3 1 | 3 | | -0.310260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024566 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.026410 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.025579 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026432 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.018075 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.018053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.199477
Printed all double excitations greater than 0.014456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2510 %
Double Excitation Contribution (+/-): 0.0000 % / 0.7490 %
||T1||/||T2|| : 11.5112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.482260 |
| 1 1 | 3 1 | 3 | | 0.749463 |
| 1 1 | 4 1 | 4 | | 0.223504 |
| 1 1 | 7 1 | 7 | | -0.257017 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017868 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039236 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017388 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027534 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.020671 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.019543 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.018507 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.023905 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.026637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017309
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8981 %
Double Excitation Contribution (+/-): 0.0000 % / 1.1019 %
||T1||/||T2|| : 9.4739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.523908 |
| 1 1 | 2 1 | 2 | | 0.650047 |
| 1 1 | 3 1 | 3 | | -0.254061 |
| 1 1 | 4 1 | 4 | | -0.304059 |
| 1 1 | 6 1 | 6 | | 0.293615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039490 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.046460 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034960 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.027046 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.023358 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.028316 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.021575 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.025002 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.023706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020994
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1715245308 4.6674199077
2 0.2485194370 6.7625578826
3 0.2954493035 8.0395845122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.842795098772953
@@ 2 2 -7.765800192568653
@@ 2 3 -7.718870326021124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9597 %
Double Excitation Contribution : 5.0403 %
||T1||/||T2|| : 4.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.793261 |
| 2 1 | 2 1 | 2 | | 0.515131 |
| 2 1 | 3 1 | 3 | | -0.196601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.085714 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079826 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.068881 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060830 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058041 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.058019 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.045936 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194895
Printed all double excitations greater than 0.044901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2446 %
Double Excitation Contribution : 4.7554 %
||T1||/||T2|| : 4.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.553709 |
| 2 1 | 2 1 | 2 | | 0.764317 |
| 2 1 | 4 1 | 4 | | 0.230002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059027 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066817 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053270 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.045021 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076054 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071695 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.061502 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056769 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.055716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7627 %
Double Excitation Contribution : 4.2373 %
||T1||/||T2|| : 4.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.948830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.071505 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082717 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066454 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084243 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068811 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.044910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041169
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573987583 4.2830380853
2 0.2438078272 6.6343484606
3 0.2800189749 7.6197039133
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.856920871258255
@@ 2 2 -7.770511802276055
@@ 2 3 -7.734300654577017
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6444 %
||T1||/||T2|| : 12.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.729335 |
| 2 1 | 2 1 | 2 | | 0.557188 |
| 2 1 | 3 1 | 3 | | -0.329281 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027996 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029222 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.022811 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025051 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023486 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016354 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9166 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0834 %
||T1||/||T2|| : 9.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.664917 |
| 2 1 | 2 1 | 2 | | -0.652638 |
| 2 1 | 3 1 | 3 | | 0.240022 |
| 2 1 | 4 1 | 4 | | -0.220472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036163 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037947 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028285 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.031699 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029308 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029448 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029757 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.022494 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023166 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1459 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8541 %
||T1||/||T2|| : 10.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.403321 |
| 2 1 | 3 1 | 3 | | 0.877105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020126 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022617 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019129 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020354 |
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.036471 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033273 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026105 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.024551 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1715245308 4.6674199077
2 0.2485194370 6.7625578826
3 0.2954493035 8.0395845122
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.842795098772950
@@ 3 2 -7.765800192568651
@@ 3 3 -7.718870326021118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9597 %
Double Excitation Contribution : 5.0403 %
||T1||/||T2|| : 4.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.793261 |
| 3 1 | 2 1 | 2 | | 0.515131 |
| 3 1 | 3 1 | 3 | | -0.196601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.085714 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.079826 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.068881 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.060830 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.058041 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.058019 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.045936 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.048519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194895
Printed all double excitations greater than 0.044901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2446 %
Double Excitation Contribution : 4.7554 %
||T1||/||T2|| : 4.4754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.553709 |
| 3 1 | 2 1 | 2 | | 0.764317 |
| 3 1 | 4 1 | 4 | | 0.230002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059027 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.066817 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.053270 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.045021 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.076054 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.071695 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.061502 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.056769 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.055716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195187
Printed all double excitations greater than 0.043614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7627 %
Double Excitation Contribution : 4.2373 %
||T1||/||T2|| : 4.7540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.948830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.071505 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082717 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.066454 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.084243 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.068811 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.044910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.195717
Printed all double excitations greater than 0.041169
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 2
Start vector guessed from diagonal
... selected element no. 3
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1573987583 4.2830380853
2 0.2438078272 6.6343484606
3 0.2800189749 7.6197039133
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.856920871258255
@@ 3 2 -7.770511802276054
@@ 3 3 -7.734300654577015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3556 %
Double Excitation Contribution (+/-): 0.0000 % / 0.6444 %
||T1||/||T2|| : 12.4168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.729335 |
| 3 1 | 2 1 | 2 | | 0.557188 |
| 3 1 | 3 1 | 3 | | -0.329281 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027996 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029222 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.022811 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.025051 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.023486 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.016354 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.016387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9166 %
Double Excitation Contribution (+/-): 0.0000 % / 1.0834 %
||T1||/||T2|| : 9.5550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.664917 |
| 3 1 | 2 1 | 2 | | -0.652638 |
| 3 1 | 3 1 | 3 | | 0.240022 |
| 3 1 | 4 1 | 4 | | -0.220472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.036163 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.037947 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028285 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.031699 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.029308 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.029448 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.029757 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.022494 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.023166 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.020964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020818
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1459 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8541 %
||T1||/||T2|| : 10.7739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.403321 |
| 3 1 | 3 1 | 3 | | 0.877105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.020126 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.022617 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.019129 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.020354 |
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.036471 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.033273 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.026105 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.024551 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.028022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018484
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2930329571 7.9738323806
2 0.5555577262 15.1174947373
3 0.5760033671 15.6738489279
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.721286672467680
@@ 4 2 -7.458761903364337
@@ 4 3 -7.438316262441373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2488 %
Double Excitation Contribution : 4.7512 %
||T1||/||T2|| : 4.4774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.967256 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.094833 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.091852 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.081375 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.072880 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.069978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.195191
Printed all double excitations greater than 0.043594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4964 %
Double Excitation Contribution : 5.5036 %
||T1||/||T2|| : 4.1437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.811087 |
| 4 1 | 3 1 | 3 | | 0.517081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.050845 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.077285 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.070750 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.064495 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.054961 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | 629 | 0.053813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.194418
Printed all double excitations greater than 0.046920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9989 %
Double Excitation Contribution : 5.0011 %
||T1||/||T2|| : 4.3584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.529618 |
| 4 1 | 3 1 | 3 | | -0.814228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.053077 |
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.046831 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.057635 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.050478 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.058304 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | 667 | 0.058575 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.055502 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.056118 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | -0.050592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.194935
Printed all double excitations greater than 0.044726
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 1
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941529920 8.0043100807
2 0.5570326866 15.1576304525
3 0.5746432643 15.6368386476
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.720166637564673
@@ 4 2 -7.457286942927045
@@ 4 3 -7.439676365258721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0614 %
Double Excitation Contribution (+/-): 0.0000 % / 0.9386 %
||T1||/||T2|| : 10.2732
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.985621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.042441 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.042657 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.034469 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.036001 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.033736 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.020534 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.020941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199059
Printed all double excitations greater than 0.019377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1133 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8867 %
||T1||/||T2|| : 10.5724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.758023 |
| 4 1 | 3 1 | 3 | | 0.629132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.032712 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.031026 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.027530 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024763 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.023636 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.019662 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.020132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1131 %
Double Excitation Contribution (+/-): 0.0000 % / 0.8869 %
||T1||/||T2|| : 10.5714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.635090 |
| 4 1 | 3 1 | 3 | | 0.762427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.029927 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.028259 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.024168 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.022652 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.021394 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.027488 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.026344 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.022039 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.021443 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.021832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9954
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018835
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0143196295234151
Iter. 1: Coupled cluster CCSD energy : -8.0191787151098257
Iter. 2: Coupled cluster CCSD energy : -8.0219787373673732
Iter. 3: Coupled cluster CCSD energy : -8.0220948561994057
Iter. 4: Coupled cluster CCSD energy : -8.0221428516014512
Iter. 5: Coupled cluster CCSD energy : -8.0221620607724553
Iter. 6: Coupled cluster CCSD energy : -8.0221623287247983
Iter. 7: Coupled cluster CCSD energy : -8.0221605947488808
Iter. 8: Coupled cluster CCSD energy : -8.0221625284408908
Iter. 9: Coupled cluster CCSD energy : -8.0221625445306692
Iter. 10: Coupled cluster CCSD energy : -8.0221625291829124
Iter. 11: Coupled cluster CCSD energy : -8.0221625391167972
CCSD energy converged to within 0.10D-07 is -8.022162539117
Final 2-norm of the CC vector function: 1.35903132D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0143196295
Total CCSD energy: -8.0221625391
+--------------------------------------------+
! 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: 1700
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 0.1263879470 3.4391909842
2 0.2145532162 5.8382899992
3 0.2306309679 6.2757878793
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895774592157052
@@ 1 2 -7.807609322928905
@@ 1 3 -7.791531571178099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6540 %
Double Excitation Contribution : 10.3460 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841723 |
| 1 1 | 2 1 | 2 | | 0.359019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1229 %
Double Excitation Contribution : 8.8771 %
||T1||/||T2|| : 3.2039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.192500 |
| 1 1 | 2 1 | 2 | | 0.682462 |
| 1 1 | 3 1 | 3 | | 0.591032 |
| 1 1 | 6 1 | 6 | | 0.208042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190917
Printed all double excitations greater than 0.059589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4380 %
Double Excitation Contribution : 8.5620 %
||T1||/||T2|| : 3.2680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.396241 |
| 1 1 | 2 1 | 2 | | -0.468388 |
| 1 1 | 3 1 | 3 | | 0.700791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058522
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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 0.1122164102 3.0535638518
2 0.2018944522 5.4938275085
3 0.2223330065 6.0499888617
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909946128946329
@@ 1 2 -7.820268086921875
@@ 1 3 -7.799829532642091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
||T1||/||T2|| : 8.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.831770 |
| 1 1 | 2 1 | 2 | | 0.346186 |
| 1 1 | 3 1 | 3 | | -0.289902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
||T1||/||T2|| : 7.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.500251 |
| 1 1 | 3 1 | 3 | | 0.748538 |
| 1 1 | 4 1 | 4 | | 0.218208 |
| 1 1 | 7 1 | 7 | | -0.246961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7855 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2145 %
||T1||/||T2|| : 6.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.513700 |
| 1 1 | 2 1 | 2 | | 0.631344 |
| 1 1 | 3 1 | 3 | | -0.309759 |
| 1 1 | 4 1 | 4 | | -0.299972 |
| 1 1 | 6 1 | 6 | | 0.288053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029762
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1624106565 4.4194187751
2 0.2416557732 6.5757880921
3 0.2869029996 7.8070277518
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859751882570491
@@ 2 2 -7.780506765878815
@@ 2 3 -7.735259539564206
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.757330 |
| 2 1 | 2 1 | 2 | | 0.512650 |
| 2 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.562397 |
| 2 1 | 2 1 | 2 | | 0.726225 |
| 2 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.917565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1506317204 4.0988976168
2 0.2378866131 6.4732240281
3 0.2732340110 7.4350756512
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871530818763077
@@ 2 2 -7.784275925991860
@@ 2 3 -7.748928528166332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726178 |
| 2 1 | 2 1 | 2 | | 0.558995 |
| 2 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657977 |
| 2 1 | 2 1 | 2 | | -0.657851 |
| 2 1 | 3 1 | 3 | | 0.213581 |
| 2 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
||T1||/||T2|| : 6.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.363129 |
| 2 1 | 3 1 | 3 | | 0.887085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029331
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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 0.1624106565 4.4194187751
2 0.2416557732 6.5757880921
3 0.2869029996 7.8070277518
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859751882570493
@@ 3 2 -7.780506765878817
@@ 3 3 -7.735259539564195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.757330 |
| 3 1 | 2 1 | 2 | | 0.512650 |
| 3 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.562397 |
| 3 1 | 2 1 | 2 | | 0.726225 |
| 3 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.917565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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 0.1506317204 4.0988976168
2 0.2378866131 6.4732240281
3 0.2732340110 7.4350756512
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871530818763079
@@ 3 2 -7.784275925991863
@@ 3 3 -7.748928528166326
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726178 |
| 3 1 | 2 1 | 2 | | 0.558995 |
| 3 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657977 |
| 3 1 | 2 1 | 2 | | -0.657851 |
| 3 1 | 3 1 | 3 | | 0.213581 |
| 3 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
||T1||/||T2|| : 6.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.363129 |
| 3 1 | 3 1 | 3 | | 0.887085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029331
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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 0.2855311921 7.7696989719
2 0.5328952007 14.5008160506
3 0.5567297578 15.1493873416
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.736631347026844
@@ 4 2 -7.489267338389392
@@ 4 3 -7.465432781280800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4345 %
Double Excitation Contribution : 9.5655 %
||T1||/||T2|| : 3.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9673 %
Double Excitation Contribution : 52.0327 %
||T1||/||T2|| : 0.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.358152 |
| 4 1 | 3 1 | 3 | | 0.580233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.138517
Printed all double excitations greater than 0.144267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8889 %
Double Excitation Contribution : 27.1111 %
||T1||/||T2|| : 1.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.846838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.170750
Printed all double excitations greater than 0.104137
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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 0.2853920420 7.7659125065
2 0.5473539877 14.8942596589
3 0.5656920394 15.3932634283
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.736770497072087
@@ 4 2 -7.474808551390499
@@ 4 3 -7.456470499730265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
||T1||/||T2|| : 6.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
||T1||/||T2|| : 6.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.775038 |
| 4 1 | 3 1 | 3 | | 0.593637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6106 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3894 %
||T1||/||T2|| : 6.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.597540 |
| 4 1 | 3 1 | 3 | | 0.782517 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030915
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 44
Number of t2 amplitudes : 1656
Total number of amplitudes in ccsd : 1700
Iter. 1: Coupled cluster RSTAR energy : -8.0221625391167972
Iter. 1: Coupled cluster CC3 energy : -8.0221625479196366
CC3 energy converged to within 0.10D-07 is -8.022162547920
Final 2-norm of the CC vector function: 4.32401091D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0221625391
Total CC3 energy: -8.0221625479
+--------------------------------------------+
! 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: 1700
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= 0.230631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1263879717 3.4391916572
2 0.2145532190 5.8382900755
3 0.2306309761 6.2757881027
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.895774576228949
@@ 1 2 -7.807609328925878
@@ 1 3 -7.791531571771479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6540 %
Double Excitation Contribution : 10.3460 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841723 |
| 1 1 | 2 1 | 2 | | 0.359019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1229 %
Double Excitation Contribution : 8.8771 %
||T1||/||T2|| : 3.2039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.192500 |
| 1 1 | 2 1 | 2 | | 0.682462 |
| 1 1 | 3 1 | 3 | | 0.591032 |
| 1 1 | 6 1 | 6 | | 0.208042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190917
Printed all double excitations greater than 0.059589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4380 %
Double Excitation Contribution : 8.5620 %
||T1||/||T2|| : 3.2680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.396241 |
| 1 1 | 2 1 | 2 | | -0.468388 |
| 1 1 | 3 1 | 3 | | 0.700791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058522
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= 0.230631
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126388 3.439192
2 0.214553 5.838290
3 0.230631 6.275788
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -7.791531571771396
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6540 %
Double Excitation Contribution : 10.3460 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841723 |
| 1 1 | 2 1 | 2 | | 0.359019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1229 %
Double Excitation Contribution : 8.8771 %
||T1||/||T2|| : 3.2039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.192500 |
| 1 1 | 2 1 | 2 | | 0.682462 |
| 1 1 | 3 1 | 3 | | 0.591032 |
| 1 1 | 6 1 | 6 | | 0.208042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190917
Printed all double excitations greater than 0.059589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4380 %
Double Excitation Contribution : 8.5620 %
||T1||/||T2|| : 3.2680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.396241 |
| 1 1 | 2 1 | 2 | | -0.468388 |
| 1 1 | 3 1 | 3 | | 0.700791 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.085449 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.058612 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.088269 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.083305 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.095567 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.080342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.191246
Printed all double excitations greater than 0.058522
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= 0.214553
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126388 3.439192
2 0.214553 5.838290
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.807609328925602
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6540 %
Double Excitation Contribution : 10.3460 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841723 |
| 1 1 | 2 1 | 2 | | 0.359019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064330
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1229 %
Double Excitation Contribution : 8.8771 %
||T1||/||T2|| : 3.2039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.192500 |
| 1 1 | 2 1 | 2 | | 0.682462 |
| 1 1 | 3 1 | 3 | | 0.591032 |
| 1 1 | 6 1 | 6 | | 0.208042 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076091 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.093008 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.067613 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.070460 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.082092 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.080254 |
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.074724 |
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.065796 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.084628 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.073773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.190917
Printed all double excitations greater than 0.059589
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.126388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.126388 3.439192
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.895774576228965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6540 %
Double Excitation Contribution : 10.3460 %
||T1||/||T2|| : 2.9437
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.841723 |
| 1 1 | 2 1 | 2 | | 0.359019 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.104990 |
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.081391 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.127769 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.103095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.099821 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.089089 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | -0.076007 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | 106 | 0.072402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.189372
Printed all double excitations greater than 0.064330
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3356
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= 0.222333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1122163988 3.0535635428
2 0.2018944718 5.4938280409
3 0.2223330165 6.0499891352
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.909946149106288
@@ 1 2 -7.820268076159282
@@ 1 3 -7.799829531395323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
||T1||/||T2|| : 8.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.831770 |
| 1 1 | 2 1 | 2 | | 0.346186 |
| 1 1 | 3 1 | 3 | | -0.289902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
||T1||/||T2|| : 7.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.500251 |
| 1 1 | 3 1 | 3 | | 0.748537 |
| 1 1 | 4 1 | 4 | | 0.218208 |
| 1 1 | 7 1 | 7 | | -0.246961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7855 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2145 %
||T1||/||T2|| : 6.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.513700 |
| 1 1 | 2 1 | 2 | | 0.631343 |
| 1 1 | 3 1 | 3 | | -0.309759 |
| 1 1 | 4 1 | 4 | | -0.299972 |
| 1 1 | 6 1 | 6 | | 0.288053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029762
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= 0.222333
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112216 3.053564
2 0.201894 5.493828
3 0.222333 6.049989
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 -7.799829531395237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
||T1||/||T2|| : 8.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.831770 |
| 1 1 | 2 1 | 2 | | 0.346186 |
| 1 1 | 3 1 | 3 | | -0.289902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
||T1||/||T2|| : 7.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.500251 |
| 1 1 | 3 1 | 3 | | 0.748537 |
| 1 1 | 4 1 | 4 | | 0.218208 |
| 1 1 | 7 1 | 7 | | -0.246961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026878
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7855 %
Double Excitation Contribution (+/-): 0.0000 % / 2.2145 %
||T1||/||T2|| : 6.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | -0.513700 |
| 1 1 | 2 1 | 2 | | 0.631343 |
| 1 1 | 3 1 | 3 | | -0.309759 |
| 1 1 | 4 1 | 4 | | -0.299972 |
| 1 1 | 6 1 | 6 | | 0.288053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.047952 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053344 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.046095 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038470 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.034165 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.032971 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.035639 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.034695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197773
Printed all double excitations greater than 0.029762
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= 0.201894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112216 3.053564
2 0.201894 5.493828
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.820268076159260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
||T1||/||T2|| : 8.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.831770 |
| 1 1 | 2 1 | 2 | | 0.346186 |
| 1 1 | 3 1 | 3 | | -0.289902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1940 %
Double Excitation Contribution (+/-): 0.0000 % / 1.8060 %
||T1||/||T2|| : 7.3736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 1 | 2 | | 0.500251 |
| 1 1 | 3 1 | 3 | | 0.748537 |
| 1 1 | 4 1 | 4 | | 0.218208 |
| 1 1 | 7 1 | 7 | | -0.246961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.027806 |
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.049217 |
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044405 |
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.031437 |
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.034410 |
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.031646 |
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.032224 |
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.198186
Printed all double excitations greater than 0.026878
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.112216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.112216 3.053564
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.909946149106288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6273 %
Double Excitation Contribution (+/-): 0.0000 % / 1.3727 %
||T1||/||T2|| : 8.4764
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 1 | 1 | | 0.831770 |
| 1 1 | 2 1 | 2 | | 0.346186 |
| 1 1 | 3 1 | 3 | | -0.289902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.034112 |
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.038136 |
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.041321 |
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.042176 |
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | -0.030301 |
| 1 1 1 1 | 13 1 1 1 | 13 1 | (-) 79 | -0.026678 |
| 1 1 1 1 | 15 1 1 1 | 15 1 | (-) 106 | 0.035439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.198623
Printed all double excitations greater than 0.023432
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.286903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1624106617 4.4194189145
2 0.2416557778 6.5757882167
3 0.2869030029 7.8070278436
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.859751886250517
@@ 2 2 -7.780506770105207
@@ 2 3 -7.735259544994482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.757330 |
| 2 1 | 2 1 | 2 | | 0.512650 |
| 2 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.562397 |
| 2 1 | 2 1 | 2 | | 0.726225 |
| 2 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.917565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
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= 0.286903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162411 4.419419
2 0.241656 6.575788
3 0.286903 7.807028
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.735259544994483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.757330 |
| 2 1 | 2 1 | 2 | | 0.512650 |
| 2 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.562397 |
| 2 1 | 2 1 | 2 | | 0.726225 |
| 2 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 1 | 3 | | 0.917565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
| 2 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
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= 0.241656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162411 4.419419
2 0.241656 6.575788
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.780506770105207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.757330 |
| 2 1 | 2 1 | 2 | | 0.512650 |
| 2 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | -0.562397 |
| 2 1 | 2 1 | 2 | | 0.726225 |
| 2 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 2 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162411 4.419419
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.859751886250517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.757330 |
| 2 1 | 2 1 | 2 | | 0.512650 |
| 2 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.273234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1506317302 4.0988978854
2 0.2378866229 6.4732242934
3 0.2732340233 7.4350759865
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.871530817693468
@@ 2 2 -7.784275925045924
@@ 2 3 -7.748928524647887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726178 |
| 2 1 | 2 1 | 2 | | 0.558995 |
| 2 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657977 |
| 2 1 | 2 1 | 2 | | -0.657851 |
| 2 1 | 3 1 | 3 | | 0.213581 |
| 2 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
||T1||/||T2|| : 6.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.363129 |
| 2 1 | 3 1 | 3 | | 0.887085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029331
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= 0.273234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150632 4.098898
2 0.237887 6.473224
3 0.273234 7.435076
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -7.748928524647887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726178 |
| 2 1 | 2 1 | 2 | | 0.558995 |
| 2 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657977 |
| 2 1 | 2 1 | 2 | | -0.657851 |
| 2 1 | 3 1 | 3 | | 0.213581 |
| 2 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
||T1||/||T2|| : 6.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 1 | 2 | | 0.363129 |
| 2 1 | 3 1 | 3 | | 0.887085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
| 2 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029331
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= 0.237887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150632 4.098898
2 0.237887 6.473224
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.784275925045924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726178 |
| 2 1 | 2 1 | 2 | | 0.558995 |
| 2 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.657977 |
| 2 1 | 2 1 | 2 | | -0.657851 |
| 2 1 | 3 1 | 3 | | 0.213581 |
| 2 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 2 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150632 4.098898
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.871530817693468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 1 | 1 | | 0.726178 |
| 2 1 | 2 1 | 2 | | 0.558995 |
| 2 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 2 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 2 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1344
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= 0.286903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1624106617 4.4194189145
2 0.2416557778 6.5757882167
3 0.2869030029 7.8070278436
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.859751886250517
@@ 3 2 -7.780506770105205
@@ 3 3 -7.735259544994482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.757330 |
| 3 1 | 2 1 | 2 | | 0.512650 |
| 3 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.562397 |
| 3 1 | 2 1 | 2 | | 0.726225 |
| 3 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.917565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
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= 0.286903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162411 4.419419
2 0.241656 6.575788
3 0.286903 7.807028
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.735259544994481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.757330 |
| 3 1 | 2 1 | 2 | | 0.512650 |
| 3 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.562397 |
| 3 1 | 2 1 | 2 | | 0.726225 |
| 3 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5587 %
Double Excitation Contribution : 9.4413 %
||T1||/||T2|| : 3.0971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 1 | 3 | | 0.917565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | 0.104790 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.118917 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | -0.101929 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | 0.124265 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.109083 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | -0.065684 |
| 3 1 1 1 | 5 5 1 1 | 5 5 | 101 | -0.065484 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.082233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.190325
Printed all double excitations greater than 0.061453
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= 0.241656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162411 4.419419
2 0.241656 6.575788
Converged root to diff. -0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.780506770105205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.757330 |
| 3 1 | 2 1 | 2 | | 0.512650 |
| 3 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5644 %
Double Excitation Contribution : 9.4356 %
||T1||/||T2|| : 3.0981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | -0.562397 |
| 3 1 | 2 1 | 2 | | 0.726225 |
| 3 1 | 4 1 | 4 | | 0.229372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065735 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | 0.074252 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.073687 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.070338 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.091932 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.089987 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.085720 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.084311 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.080365 |
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | -0.063993 |
| 3 1 1 1 | 11 3 1 1 | 11 3 | 59 | 0.066122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.190331
Printed all double excitations greater than 0.061435
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.162411
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.162411 4.419419
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.859751886250517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5652 %
Double Excitation Contribution : 10.4348 %
||T1||/||T2|| : 2.9297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.757330 |
| 3 1 | 2 1 | 2 | | 0.512650 |
| 3 1 | 3 1 | 3 | | -0.203592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.098449 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.098849 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.090338 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | 0.091928 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.086038 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | 15 | 0.068451 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.072083 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.067760 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.068494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189278
Printed all double excitations greater than 0.064606
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2664
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= 0.273234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1506317302 4.0988978854
2 0.2378866229 6.4732242934
3 0.2732340233 7.4350759865
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.871530817693468
@@ 3 2 -7.784275925045922
@@ 3 3 -7.748928524647886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726178 |
| 3 1 | 2 1 | 2 | | 0.558995 |
| 3 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657977 |
| 3 1 | 2 1 | 2 | | -0.657851 |
| 3 1 | 3 1 | 3 | | 0.213581 |
| 3 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
||T1||/||T2|| : 6.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.363129 |
| 3 1 | 3 1 | 3 | | 0.887085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029331
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= 0.273234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150632 4.098898
2 0.237887 6.473224
3 0.273234 7.435076
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -7.748928524647885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726178 |
| 3 1 | 2 1 | 2 | | 0.558995 |
| 3 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657977 |
| 3 1 | 2 1 | 2 | | -0.657851 |
| 3 1 | 3 1 | 3 | | 0.213581 |
| 3 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8492 %
Double Excitation Contribution (+/-): 0.0000 % / 2.1508 %
||T1||/||T2|| : 6.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 1 | 2 | | 0.363129 |
| 3 1 | 3 1 | 3 | | 0.887085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | -0.053362 |
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.050486 |
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | 0.042601 |
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | -0.044068 |
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.046006 |
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | 0.031420 |
| 3 1 1 1 | 7 5 1 1 | 7 5 | (-) 103 | -0.031309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029331
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= 0.237887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150632 4.098898
2 0.237887 6.473224
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.784275925045922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726178 |
| 3 1 | 2 1 | 2 | | 0.558995 |
| 3 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6864 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3136 %
||T1||/||T2|| : 6.4979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.657977 |
| 3 1 | 2 1 | 2 | | -0.657851 |
| 3 1 | 3 1 | 3 | | 0.213581 |
| 3 1 | 4 1 | 4 | | -0.228927 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.040540 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.043280 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.036505 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.043444 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.042113 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | 0.039216 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | -0.040396 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.034864 |
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.036931 |
| 3 1 1 1 | 5 3 1 1 | 5 3 | (-) 53 | 0.034265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197673
Printed all double excitations greater than 0.030421
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150632 4.098898
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.871530817693468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0292 %
Double Excitation Contribution (+/-): 0.0000 % / 1.9708 %
||T1||/||T2|| : 7.0527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 1 | 1 | | 0.726178 |
| 3 1 | 2 1 | 2 | | 0.558995 |
| 3 1 | 3 1 | 3 | | -0.315611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.041504 |
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.042887 |
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037653 |
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | -0.040696 |
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.038495 |
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | 0.028099 |
| 3 1 1 1 | 15 1 1 1 | 15 1 | (-) 15 | -0.030523 |
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.030364 |
| 3 1 1 1 | 23 2 1 1 | 23 2 | (-) 47 | 0.030375 |
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.028205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.028077
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1071
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= 0.556730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2855311965 7.7696990919
2 0.5328952073 14.5008162282
3 0.5567297634 15.1493874937
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.736631351417690
@@ 4 2 -7.489267340666046
@@ 4 3 -7.465432784493738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4345 %
Double Excitation Contribution : 9.5655 %
||T1||/||T2|| : 3.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9673 %
Double Excitation Contribution : 52.0327 %
||T1||/||T2|| : 0.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.358152 |
| 4 1 | 3 1 | 3 | | 0.580233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.138517
Printed all double excitations greater than 0.144267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8889 %
Double Excitation Contribution : 27.1111 %
||T1||/||T2|| : 1.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.846838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.170750
Printed all double excitations greater than 0.104137
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= 0.556730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285531 7.769699
2 0.532895 14.500816
3 0.556730 15.149387
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.465432784493742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4345 %
Double Excitation Contribution : 9.5655 %
||T1||/||T2|| : 3.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9673 %
Double Excitation Contribution : 52.0327 %
||T1||/||T2|| : 0.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.358152 |
| 4 1 | 3 1 | 3 | | 0.580233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.138517
Printed all double excitations greater than 0.144267
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8889 %
Double Excitation Contribution : 27.1111 %
||T1||/||T2|| : 1.6397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.846838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.158263 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.138115 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.141544 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.138115 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | -0.107579 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | -0.141543 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | -0.107579 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | 0.106000 |
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.115888 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.112248 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.107834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.170750
Printed all double excitations greater than 0.104137
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= 0.532895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285531 7.769699
2 0.532895 14.500816
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.489267340666045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4345 %
Double Excitation Contribution : 9.5655 %
||T1||/||T2|| : 3.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 47.9673 %
Double Excitation Contribution : 52.0327 %
||T1||/||T2|| : 0.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.358152 |
| 4 1 | 3 1 | 3 | | 0.580233 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.202301 |
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.208124 |
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.196514 |
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | -0.208124 |
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.197117 |
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.202875 |
| 3 2 1 1 | 1 3 1 1 | 1 3 | 49 | 0.196514 |
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.202875 |
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.167628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9050
Printed all single excitations greater than 0.138517
Printed all double excitations greater than 0.144267
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285531
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285531 7.769699
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.736631351417689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4345 %
Double Excitation Contribution : 9.5655 %
||T1||/||T2|| : 3.0748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.941980 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | 0.116226 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.119311 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | -0.106694 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | 0.113154 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.106546 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | -0.075347 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | 589 | -0.065964 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | 591 | 0.082682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061856
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2131
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= 0.565692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2853920530 7.7659128039
2 0.5473539995 14.8942599797
3 0.5656920518 15.3932637649
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.736770494946645
@@ 4 2 -7.474808548402484
@@ 4 3 -7.456470496162435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
||T1||/||T2|| : 6.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
||T1||/||T2|| : 6.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.775038 |
| 4 1 | 3 1 | 3 | | 0.593637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6106 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3894 %
||T1||/||T2|| : 6.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.597540 |
| 4 1 | 3 1 | 3 | | 0.782517 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030915
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= 0.565692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285392 7.765913
2 0.547354 14.894260
3 0.565692 15.393264
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 -7.456470496162434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
||T1||/||T2|| : 6.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
||T1||/||T2|| : 6.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.775038 |
| 4 1 | 3 1 | 3 | | 0.593637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031590
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6106 %
Double Excitation Contribution (+/-): 0.0000 % / 2.3894 %
||T1||/||T2|| : 6.3915
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | -0.597540 |
| 4 1 | 3 1 | 3 | | 0.782517 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.037312 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.037851 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.034630 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.035285 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.033428 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.045120 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.045796 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.040182 |
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | -0.042471 |
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.039773 |
| 4 1 1 1 | 4 10 1 1 | 4 10 | (-) 679 | -0.031889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197596
Printed all double excitations greater than 0.030915
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= 0.547354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285392 7.765913
2 0.547354 14.894260
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.474808548402488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
||T1||/||T2|| : 6.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5052 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4948 %
||T1||/||T2|| : 6.2517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 1 | 2 | | 0.775038 |
| 4 1 | 3 1 | 3 | | 0.593637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.047876 |
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.047538 |
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.044529 |
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.043603 |
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.040660 |
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | 0.033263 |
| 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 635 | -0.035312 |
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | -0.035554 |
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.034261 |
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | 0.032440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031590
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285392
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285392 7.765913
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.736770494946645
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7659 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5806 %
Double Excitation Contribution (+/-): 0.0000 % / 2.4194 %
||T1||/||T2|| : 6.3508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 1 | 1 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | -0.059562 |
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.061220 |
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | 0.054190 |
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | -0.058220 |
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.054888 |
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | 0.039325 |
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 589 | 0.033947 |
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.042871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197566
Printed all double excitations greater than 0.031109
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9851804396
Total MP2 energy: -8.0142018997
Total CC2 energy: -8.0143196295
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1357870 | 3.69495 | 29801.803 | 95.41 |
| ^1A1 | 2 | 0.2216391 | 6.03111 | 48644.153 | 95.73 |
| ^1A1 | 3 | 0.2370731 | 6.45109 | 52031.523 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1158011 | 3.15111 | 25415.395 | 99.48 |
| ^3A1 | 2 | 0.2062396 | 5.61206 | 45264.354 | 99.25 |
| ^3A1 | 3 | 0.2272205 | 6.18298 | 49869.138 | 98.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1715245 | 4.66742 | 37645.283 | 94.96 |
| ^1B1 | 2 | 0.2485194 | 6.76256 | 54543.711 | 95.24 |
| ^1B1 | 3 | 0.2954493 | 8.03958 | 64843.626 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1573988 | 4.28304 | 34545.034 | 99.36 |
| ^3B1 | 2 | 0.2438078 | 6.63435 | 53509.633 | 98.92 |
| ^3B1 | 3 | 0.2800190 | 7.61970 | 61457.061 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1715245 | 4.66742 | 37645.283 | 94.96 |
| ^1B2 | 2 | 0.2485194 | 6.76256 | 54543.711 | 95.24 |
| ^1B2 | 3 | 0.2954493 | 8.03958 | 64843.626 | 95.76 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1573988 | 4.28304 | 34545.034 | 99.36 |
| ^3B2 | 2 | 0.2438078 | 6.63435 | 53509.633 | 98.92 |
| ^3B2 | 3 | 0.2800190 | 7.61970 | 61457.061 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2930330 | 7.97383 | 64313.300 | 95.25 |
| ^1A2 | 2 | 0.5555577 | 15.11749 | 121930.826 | 94.50 |
| ^1A2 | 3 | 0.5760034 | 15.67385 | 126418.125 | 95.00 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2941530 | 8.00431 | 64559.119 | 99.06 |
| ^3A2 | 2 | 0.5570327 | 15.15763 | 122254.542 | 99.11 |
| ^3A2 | 3 | 0.5746433 | 15.63684 | 126119.617 | 99.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8785326239
2 ^1A1 -7.7926805580
3 ^1A1 -7.7772465631
1 ^3A1 -7.8985185703
2 ^3A1 -7.8080800554
3 ^3A1 -7.7870991166
1 ^1B1 -7.8427950988
2 ^1B1 -7.7658001926
3 ^1B1 -7.7188703260
1 ^3B1 -7.8569208713
2 ^3B1 -7.7705118023
3 ^3B1 -7.7343006546
1 ^1B2 -7.8427950988
2 ^1B2 -7.7658001926
3 ^1B2 -7.7188703260
1 ^3B2 -7.8569208713
2 ^3B2 -7.7705118023
3 ^3B2 -7.7343006546
1 ^1A2 -7.7212866725
2 ^1A2 -7.4587619034
3 ^1A2 -7.4383162624
1 ^3A2 -7.7201666376
2 ^3A2 -7.4572869429
3 ^3A2 -7.4396763653
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0143196295
Total CCSD energy: -8.0221625391
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1263879 | 3.43919 | 27738.948 | 89.65 |
| ^1A1 | 2 | 0.2145532 | 5.83829 | 47088.988 | 91.12 |
| ^1A1 | 3 | 0.2306310 | 6.27579 | 50617.646 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1122164 | 3.05356 | 24628.655 | 98.63 |
| ^3A1 | 2 | 0.2018945 | 5.49383 | 44310.710 | 98.19 |
| ^3A1 | 3 | 0.2223330 | 6.04999 | 48796.454 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1624107 | 4.41942 | 35645.019 | 89.57 |
| ^1B1 | 2 | 0.2416558 | 6.57579 | 53037.311 | 90.56 |
| ^1B1 | 3 | 0.2869030 | 7.80703 | 62967.929 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1506317 | 4.09890 | 33059.841 | 98.03 |
| ^3B1 | 2 | 0.2378866 | 6.47322 | 52210.076 | 97.69 |
| ^3B1 | 3 | 0.2732340 | 7.43508 | 59967.933 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1624107 | 4.41942 | 35645.019 | 89.57 |
| ^1B2 | 2 | 0.2416558 | 6.57579 | 53037.311 | 90.56 |
| ^1B2 | 3 | 0.2869030 | 7.80703 | 62967.929 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1506317 | 4.09890 | 33059.841 | 98.03 |
| ^3B2 | 2 | 0.2378866 | 6.47322 | 52210.076 | 97.69 |
| ^3B2 | 3 | 0.2732340 | 7.43508 | 59967.933 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2855312 | 7.76970 | 62666.853 | 90.43 |
| ^1A2 | 2 | 0.5328952 | 14.50082 | 116956.977 | 47.97 |
| ^1A2 | 3 | 0.5567298 | 15.14939 | 122188.057 | 72.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2853920 | 7.76591 | 62636.313 | 97.58 |
| ^3A2 | 2 | 0.5473540 | 14.89426 | 120130.314 | 97.51 |
| ^3A2 | 3 | 0.5656920 | 15.39326 | 124155.051 | 97.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8957745922
2 ^1A1 -7.8076093229
3 ^1A1 -7.7915315712
1 ^3A1 -7.9099461289
2 ^3A1 -7.8202680869
3 ^3A1 -7.7998295326
1 ^1B1 -7.8597518826
2 ^1B1 -7.7805067659
3 ^1B1 -7.7352595396
1 ^3B1 -7.8715308188
2 ^3B1 -7.7842759260
3 ^3B1 -7.7489285282
1 ^1B2 -7.8597518826
2 ^1B2 -7.7805067659
3 ^1B2 -7.7352595396
1 ^3B2 -7.8715308188
2 ^3B2 -7.7842759260
3 ^3B2 -7.7489285282
1 ^1A2 -7.7366313470
2 ^1A2 -7.4892673384
3 ^1A2 -7.4654327813
1 ^3A2 -7.7367704971
2 ^3A2 -7.4748085514
3 ^3A2 -7.4564704997
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0221625391
Total CC3 energy: -8.0221625479
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1263880 | 3.43919 | 27738.953 | 89.65 |
| ^1A1 | 2 | 0.2145532 | 5.83829 | 47088.988 | 91.12 |
| ^1A1 | 3 | 0.2306310 | 6.27579 | 50617.648 | 91.44 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1122164 | 3.05356 | 24628.653 | 98.63 |
| ^3A1 | 2 | 0.2018945 | 5.49383 | 44310.714 | 98.19 |
| ^3A1 | 3 | 0.2223330 | 6.04999 | 48796.456 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1624107 | 4.41942 | 35645.020 | 89.57 |
| ^1B1 | 2 | 0.2416558 | 6.57579 | 53037.312 | 90.56 |
| ^1B1 | 3 | 0.2869030 | 7.80703 | 62967.930 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1506317 | 4.09890 | 33059.843 | 98.03 |
| ^3B1 | 2 | 0.2378866 | 6.47322 | 52210.078 | 97.69 |
| ^3B1 | 3 | 0.2732340 | 7.43508 | 59967.936 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1624107 | 4.41942 | 35645.020 | 89.57 |
| ^1B2 | 2 | 0.2416558 | 6.57579 | 53037.312 | 90.56 |
| ^1B2 | 3 | 0.2869030 | 7.80703 | 62967.930 | 90.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1506317 | 4.09890 | 33059.843 | 98.03 |
| ^3B2 | 2 | 0.2378866 | 6.47322 | 52210.078 | 97.69 |
| ^3B2 | 3 | 0.2732340 | 7.43508 | 59967.936 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2855312 | 7.76970 | 62666.854 | 90.43 |
| ^1A2 | 2 | 0.5328952 | 14.50082 | 116956.978 | 47.97 |
| ^1A2 | 3 | 0.5567298 | 15.14939 | 122188.058 | 72.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2853921 | 7.76591 | 62636.315 | 97.58 |
| ^3A2 | 2 | 0.5473540 | 14.89426 | 120130.316 | 97.51 |
| ^3A2 | 3 | 0.5656921 | 15.39326 | 124155.053 | 97.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8957745762
2 ^1A1 -7.8076093289
3 ^1A1 -7.7915315718
1 ^3A1 -7.9099461491
2 ^3A1 -7.8202680762
3 ^3A1 -7.7998295314
1 ^1B1 -7.8597518863
2 ^1B1 -7.7805067701
3 ^1B1 -7.7352595450
1 ^3B1 -7.8715308177
2 ^3B1 -7.7842759250
3 ^3B1 -7.7489285246
1 ^1B2 -7.8597518863
2 ^1B2 -7.7805067701
3 ^1B2 -7.7352595450
1 ^3B2 -7.8715308177
2 ^3B2 -7.7842759250
3 ^3B2 -7.7489285246
1 ^1A2 -7.7366313514
2 ^1A2 -7.4892673407
3 ^1A2 -7.4654327845
1 ^3A2 -7.7367704949
2 ^3A2 -7.4748085484
3 ^3A2 -7.4564704962
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 805.118 211.809
Date and time (Linux) : Sat Jan 18 07:30:27 2020
Host name : nazare109
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 29 seconds
Total wall time used in DALTON: 3 minutes 33 seconds
Date and time (Linux) : Sat Jan 18 07:30:27 2020
Host name : nazare109
Reference in New Issue Copy Permalink