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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 07:40:53 2020
Host name : nazare094.cluster
* Work memory size : 1280000000 = 9.537 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVQZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=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
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 1.28 seconds
Total CPU time used in HERMIT: 1.44 seconds
Total wall time used in HERMIT: 0.37 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 07:40:53 2020
Host name : nazare094.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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
-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 0.78 seconds
WALL time used in FORMSUP is 0.20 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 : 1.171 0.294
.-----------------------------------.
| --- 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 07:40:54 2020
Host name : nazare094.cluster
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 : 1.23 seconds
Total wall time used in SIRIUS : 0.31 seconds
Date and time (Linux) : Sat Jan 18 07:40:54 2020
Host name : nazare094.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster MP2 energy : -8.0426744642221664
Iter. 1: Coupled cluster CC2 energy : -8.0426701312735087
Iter. 2: Coupled cluster CC2 energy : -8.0428198322696982
Iter. 3: Coupled cluster CC2 energy : -8.0428285094334555
Iter. 4: Coupled cluster CC2 energy : -8.0428238683971962
Iter. 5: Coupled cluster CC2 energy : -8.0428253432939663
Iter. 6: Coupled cluster CC2 energy : -8.0428254919837379
Iter. 7: Coupled cluster CC2 energy : -8.0428254169739279
Iter. 8: Coupled cluster CC2 energy : -8.0428254211295673
CC2 energy converged to within 0.10D-07 is -8.042825421130
Final 2-norm of the CC vector function: 6.79350430D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9851804396
Total MP2 energy: -8.0426744642
Total CC2 energy: -8.0428254211
+--------------------------------------------+
! 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: 6609
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1344311345 3.6580572511
2 0.2217270737 6.0335005916
3 0.2368388818 6.4447138075
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.908394286613845
@@ 1 2 -7.821098347452752
@@ 1 3 -7.805986539367523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3852 %
Double Excitation Contribution : 4.6148 %
||T1||/||T2|| : 4.5464
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.870783 |
| 1 1 | 2 2 | 46 | | 0.370103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.089948 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.066122 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.094662 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.062652 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.060982 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.054935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7012 %
Double Excitation Contribution : 4.2988 %
||T1||/||T2|| : 4.7183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.231292 |
| 1 1 | 2 2 | 46 | | 0.727249 |
| 1 1 | 3 2 | 47 | | 0.561433 |
| 1 1 | 6 2 | 50 | | 0.216096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.067541 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.068752 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069488 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.050396 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.062709 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.055710 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.053163 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.048735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195654
Printed all double excitations greater than 0.041467
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9193 %
Double Excitation Contribution : 4.0807 %
||T1||/||T2|| : 4.8483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.374815 |
| 1 1 | 2 2 | 46 | | -0.443468 |
| 1 1 | 3 2 | 47 | | 0.760801 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.048988 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.043499 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.061229 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.040552 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.075262 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.056971 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.065081 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.054086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195877
Printed all double excitations greater than 0.040401
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1146537749 3.1198879191
2 0.2064475717 5.6177241920
3 0.2270749087 6.1790225842
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.928171646261378
@@ 1 2 -7.836377849457443
@@ 1 3 -7.815750512461936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4645 %
Double Excitation Contribution (+/-): 0.0054 % / 0.5301 %
||T1||/||T2|| : 13.6292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.823466 |
| 1 1 | 2 2 | 46 | | 0.339583 |
| 1 1 | 3 2 | 47 | | -0.308950 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.024407 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026458 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.025342 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.026366 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.018041 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.017956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.199464
Printed all double excitations greater than 0.014635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.6177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2474 %
Double Excitation Contribution (+/-): 0.0018 % / 0.7508 %
||T1||/||T2|| : 11.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.483955 |
| 1 1 | 3 2 | 47 | | 0.748379 |
| 1 1 | 4 2 | 48 | | 0.228373 |
| 1 1 | 7 2 | 51 | | -0.255573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.018073 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.038963 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.017367 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.027688 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.020835 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.019569 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.018593 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.023859 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.026560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017351
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8896 %
Double Excitation Contribution (+/-): 0.0026 % / 1.1078 %
||T1||/||T2|| : 9.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.527903 |
| 1 1 | 2 2 | 46 | | 0.645453 |
| 1 1 | 3 2 | 47 | | -0.256377 |
| 1 1 | 4 2 | 48 | | -0.302947 |
| 1 1 | 6 2 | 50 | | 0.295436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.039463 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.046773 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035166 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.027175 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.023480 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.028007 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.021394 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.024746 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.023525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021075
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707442702 4.6461879371
2 0.2480746584 6.7504548427
3 0.2955014214 8.0410027122
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.872081150963764
@@ 2 2 -7.794750762721444
@@ 2 3 -7.747323999733390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9426 %
Double Excitation Contribution : 5.0574 %
||T1||/||T2|| : 4.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.787628 |
| 2 1 | 2 2 | 26 | | 0.521662 |
| 2 1 | 3 2 | 27 | | -0.196273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085264 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079066 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.068453 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060115 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057528 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058650 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046369 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2340 %
Double Excitation Contribution : 4.7660 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.561705 |
| 2 1 | 2 2 | 26 | | 0.756880 |
| 2 1 | 4 2 | 28 | | 0.235348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060142 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067654 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053831 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.045649 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075276 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070770 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.060740 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.056004 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.055075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7505 %
Double Excitation Contribution : 4.2495 %
||T1||/||T2|| : 4.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.949094 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.071711 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082652 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066541 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.084081 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068798 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.044810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041229
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1568146619 4.2671440143
2 0.2436611392 6.6303568760
3 0.2799734224 7.6184643642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.886010759244552
@@ 2 2 -7.799164281922951
@@ 2 3 -7.762851998776329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3484 %
Double Excitation Contribution (+/-): 0.0043 % / 0.6473 %
||T1||/||T2|| : 12.3481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.725729 |
| 2 1 | 2 2 | 26 | | 0.561282 |
| 2 1 | 3 2 | 27 | | -0.327349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027879 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028993 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.022691 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024818 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.023316 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016524 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9073 %
Double Excitation Contribution (+/-): 0.0029 % / 1.0898 %
||T1||/||T2|| : 9.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.668750 |
| 2 1 | 2 2 | 26 | | -0.650034 |
| 2 1 | 3 2 | 27 | | 0.233012 |
| 2 1 | 4 2 | 28 | | -0.224719 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036389 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038067 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028423 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.031769 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029430 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029435 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029649 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.022468 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1425 %
Double Excitation Contribution (+/-): 0.0027 % / 0.8549 %
||T1||/||T2|| : 10.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.396689 |
| 2 1 | 3 2 | 27 | | 0.879635 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019858 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022297 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018932 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020072 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.036606 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033323 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026164 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.024544 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018521
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1707442702 4.6461879371
2 0.2480746584 6.7504548427
3 0.2955014214 8.0410027122
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.872081150963764
@@ 3 2 -7.794750762721446
@@ 3 3 -7.747323999733399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9426 %
Double Excitation Contribution : 5.0574 %
||T1||/||T2|| : 4.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.787628 |
| 3 1 | 2 2 | 26 | | 0.521662 |
| 3 1 | 3 2 | 27 | | -0.196273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.085264 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.079066 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.068453 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060115 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.057528 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.058650 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046369 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044977
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2340 %
Double Excitation Contribution : 4.7660 %
||T1||/||T2|| : 4.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.561705 |
| 3 1 | 2 2 | 26 | | 0.756880 |
| 3 1 | 4 2 | 28 | | 0.235348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060142 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067654 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.053831 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.045649 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.075276 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.070770 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.060740 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.056004 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.055075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.195176
Printed all double excitations greater than 0.043662
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7505 %
Double Excitation Contribution : 4.2495 %
||T1||/||T2|| : 4.7468
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.949094 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.071711 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.082652 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.066541 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.084081 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.068798 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.044810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195704
Printed all double excitations greater than 0.041229
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 26
Start vector guessed from diagonal
... selected element no. 27
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1568146619 4.2671440143
2 0.2436611392 6.6303568760
3 0.2799734224 7.6184643642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.886010759244554
@@ 3 2 -7.799164281922955
@@ 3 3 -7.762851998776337
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3484 %
Double Excitation Contribution (+/-): 0.0043 % / 0.6473 %
||T1||/||T2|| : 12.3481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.725729 |
| 3 1 | 2 2 | 26 | | 0.561282 |
| 3 1 | 3 2 | 27 | | -0.327349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027879 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028993 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.022691 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.024818 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.023316 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.016524 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.016509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.199347
Printed all double excitations greater than 0.016144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9073 %
Double Excitation Contribution (+/-): 0.0029 % / 1.0898 %
||T1||/||T2|| : 9.5139
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.668750 |
| 3 1 | 2 2 | 26 | | -0.650034 |
| 3 1 | 3 2 | 27 | | 0.233012 |
| 3 1 | 4 2 | 28 | | -0.224719 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.036389 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.038067 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.028423 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.031769 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029430 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.029435 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.029649 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.022468 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.023030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1425 %
Double Excitation Contribution (+/-): 0.0027 % / 0.8549 %
||T1||/||T2|| : 10.7524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.396689 |
| 3 1 | 3 2 | 27 | | 0.879635 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.019858 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.022297 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.018932 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.020072 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.036606 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.033323 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.026164 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.024544 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.199141
Printed all double excitations greater than 0.018521
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2931008475 7.9756797735
2 0.5551904227 15.1074999023
3 0.5759530397 15.6724794491
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.749724573632820
@@ 4 2 -7.487634998409917
@@ 4 3 -7.466872381468112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2306 %
Double Excitation Contribution : 4.7694 %
||T1||/||T2|| : 4.4685
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.967098 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.095071 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.091792 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.081444 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.072694 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.069963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.195172
Printed all double excitations greater than 0.043678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4791 %
Double Excitation Contribution : 5.5209 %
||T1||/||T2|| : 4.1368
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.816690 |
| 4 1 | 3 2 | 14 | | 0.507750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.050973 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.077995 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.071177 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.064934 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.055194 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.054163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194401
Printed all double excitations greater than 0.046993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9767 %
Double Excitation Contribution : 5.0233 %
||T1||/||T2|| : 4.3482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.520233 |
| 4 1 | 3 2 | 14 | | -0.820082 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.053271 |
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.047051 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.056848 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.049602 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.058858 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | 3495 | 0.058929 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.055974 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | -0.056345 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.050939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.194912
Printed all double excitations greater than 0.044826
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
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 0.2942277693 8.0063448752
2 0.5567359049 15.1495546124
3 0.5745392080 15.6340071316
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.748597651846102
@@ 4 2 -7.486089516205326
@@ 4 3 -7.468286213164742
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0552 %
Double Excitation Contribution (+/-): 0.0023 % / 0.9425 %
||T1||/||T2|| : 10.2393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.985530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.042548 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042623 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.034503 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.035915 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.033722 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.020567 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.020884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199053
Printed all double excitations greater than 0.019440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1016 %
Double Excitation Contribution (+/-): 0.0032 % / 0.8952 %
||T1||/||T2|| : 10.5026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.767337 |
| 4 1 | 3 2 | 14 | | 0.617483 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.033186 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.031383 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.027888 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025012 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.023924 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.019292 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.019717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018957
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1102 %
Double Excitation Contribution (+/-): 0.0029 % / 0.8869 %
||T1||/||T2|| : 10.5539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.623460 |
| 4 1 | 3 2 | 14 | | 0.771876 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.029477 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.027748 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.023755 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022207 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.021017 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.027842 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.026623 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.022330 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.021658 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.022063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199108
Printed all double excitations greater than 0.018866
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0428254211295673
Iter. 1: Coupled cluster CCSD energy : -8.0513453203796139
Iter. 2: Coupled cluster CCSD energy : -8.0548010176906946
Iter. 3: Coupled cluster CCSD energy : -8.0548597290866670
Iter. 4: Coupled cluster CCSD energy : -8.0548311380754072
Iter. 5: Coupled cluster CCSD energy : -8.0548735752728451
Iter. 6: Coupled cluster CCSD energy : -8.0548880576880055
Iter. 7: Coupled cluster CCSD energy : -8.0548847350993693
Iter. 8: Coupled cluster CCSD energy : -8.0548854989217684
Iter. 9: Coupled cluster CCSD energy : -8.0548855713003995
Iter. 10: Coupled cluster CCSD energy : -8.0548855624906821
CCSD energy converged to within 0.10D-07 is -8.054885562491
Final 2-norm of the CC vector function: 4.00111958D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0428254211
Total CCSD energy: -8.0548855625
+--------------------------------------------+
! 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: 6609
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 0.1252341294 3.4077940111
2 0.2148833779 5.8472741560
3 0.2306314684 6.2758014981
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.929651433098911
@@ 1 2 -7.840002184603856
@@ 1 3 -7.824254094068472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8274 %
Double Excitation Contribution : 10.1726 %
||T1||/||T2|| : 2.9716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.838816 |
| 1 1 | 2 2 | 46 | | 0.364506 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.103443 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.081092 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.125742 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.101579 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097951 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087411 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.075470 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.189555
Printed all double excitations greater than 0.063789
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2127 %
Double Excitation Contribution : 8.7873 %
||T1||/||T2|| : 3.2218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.202161 |
| 1 1 | 2 2 | 46 | | 0.686988 |
| 1 1 | 3 2 | 47 | | 0.582039 |
| 1 1 | 6 2 | 50 | | 0.211803 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.075524 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.092702 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067628 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070473 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.081680 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.079971 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073027 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064682 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082646 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191011
Printed all double excitations greater than 0.059287
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 : 91.5835 %
Double Excitation Contribution : 8.4165 %
||T1||/||T2|| : 3.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.399240 |
| 1 1 | 2 2 | 46 | | -0.455788 |
| 1 1 | 3 2 | 47 | | 0.708041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083082 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088197 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.082950 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.095682 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.080505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9517
Printed all single excitations greater than 0.191399
Printed all double excitations greater than 0.058022
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.1108775202 3.0171308013
2 0.2022853783 5.5044651496
3 0.2223334186 6.0500000767
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.944008042333227
@@ 1 2 -7.852600184166182
@@ 1 3 -7.832552143875217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6314 %
Double Excitation Contribution (+/-): 0.0078 % / 1.3608 %
||T1||/||T2|| : 8.4893
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.829074 |
| 1 1 | 2 2 | 46 | | 0.351903 |
| 1 1 | 3 2 | 47 | | -0.289677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033398 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.037863 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040371 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041481 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030094 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026319 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.198627
Printed all double excitations greater than 0.023397
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2192 %
Double Excitation Contribution (+/-): 0.0021 % / 1.7787 %
||T1||/||T2|| : 7.4266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.502068 |
| 1 1 | 3 2 | 47 | | 0.746895 |
| 1 1 | 4 2 | 48 | | 0.222594 |
| 1 1 | 7 2 | 51 | | -0.245607 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.027738 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048350 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044063 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031440 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034081 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031469 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031871 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026689
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 : 97.8084 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1883 %
||T1||/||T2|| : 6.6805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.518789 |
| 1 1 | 2 2 | 46 | | 0.625471 |
| 1 1 | 3 2 | 47 | | -0.311362 |
| 1 1 | 4 2 | 48 | | -0.299362 |
| 1 1 | 6 2 | 50 | | 0.290415 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.047309 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053337 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.046141 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038458 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.034220 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032131 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034784 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.034005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.197796
Printed all double excitations greater than 0.029608
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1618310209 4.4036460873
2 0.2414493917 6.5701721660
3 0.2871715938 7.8143365717
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.893054541573279
@@ 2 2 -7.813436170745212
@@ 2 3 -7.767713968739801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7011 %
Double Excitation Contribution : 10.2989 %
||T1||/||T2|| : 2.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.752359 |
| 2 1 | 2 2 | 26 | | 0.519252 |
| 2 1 | 3 2 | 27 | | -0.203058 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.096958 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097102 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089293 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090127 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084635 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067665 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072028 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067569 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.189421
Printed all double excitations greater than 0.064184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7045 %
Double Excitation Contribution : 9.2955 %
||T1||/||T2|| : 3.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.570080 |
| 2 1 | 2 2 | 26 | | 0.719568 |
| 2 1 | 4 2 | 28 | | 0.235055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066442 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074764 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074037 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070784 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089988 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087908 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084216 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082277 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078779 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063080 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.190478
Printed all double excitations greater than 0.060977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6670 %
Double Excitation Contribution : 9.3330 %
||T1||/||T2|| : 3.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.918586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.104154 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117913 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101522 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123144 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108349 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065520 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065106 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.081948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190438
Printed all double excitations greater than 0.061100
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1499615864 4.0806623429
2 0.2378390231 6.4719290373
3 0.2733794297 7.4390326978
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.904923976139164
@@ 2 2 -7.817046539406173
@@ 2 3 -7.781506132748076
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0459 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9478 %
||T1||/||T2|| : 7.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.721292 |
| 2 1 | 2 2 | 26 | | 0.564090 |
| 2 1 | 3 2 | 27 | | -0.314048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040873 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042111 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037212 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039878 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037818 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030168 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030383 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030270 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7056 %
Double Excitation Contribution (+/-): 0.0040 % / 2.2903 %
||T1||/||T2|| : 6.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663529 |
| 2 1 | 2 2 | 26 | | -0.653332 |
| 2 1 | 3 2 | 27 | | 0.205814 |
| 2 1 | 4 2 | 28 | | -0.234007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040555 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043232 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036600 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043323 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042122 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038646 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039696 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034476 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036232 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8810 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1158 %
||T1||/||T2|| : 6.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.356649 |
| 2 1 | 3 2 | 27 | | 0.889364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.052984 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050083 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042468 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043642 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045725 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031366 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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 0.1618310209 4.4036460873
2 0.2414493917 6.5701721660
3 0.2871715938 7.8143365717
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.893054541573279
@@ 3 2 -7.813436170745211
@@ 3 3 -7.767713968739794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7011 %
Double Excitation Contribution : 10.2989 %
||T1||/||T2|| : 2.9512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.752359 |
| 3 1 | 2 2 | 26 | | 0.519252 |
| 3 1 | 3 2 | 27 | | -0.203058 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.096958 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097102 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089293 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090127 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084635 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067665 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.072028 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.067569 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.068702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.189421
Printed all double excitations greater than 0.064184
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7045 %
Double Excitation Contribution : 9.2955 %
||T1||/||T2|| : 3.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.570080 |
| 3 1 | 2 2 | 26 | | 0.719568 |
| 3 1 | 4 2 | 28 | | 0.235055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.066442 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.074764 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074037 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070784 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.089988 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.087908 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084216 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082277 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078779 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063080 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.190478
Printed all double excitations greater than 0.060977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6670 %
Double Excitation Contribution : 9.3330 %
||T1||/||T2|| : 3.1168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.918586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.104154 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.117913 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101522 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123144 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108349 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065520 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065106 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.081948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190438
Printed all double excitations greater than 0.061100
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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 0.1499615864 4.0806623429
2 0.2378390231 6.4719290373
3 0.2733794297 7.4390326978
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.904923976139165
@@ 3 2 -7.817046539406171
@@ 3 3 -7.781506132748072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0459 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9478 %
||T1||/||T2|| : 7.0833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.721292 |
| 3 1 | 2 2 | 26 | | 0.564090 |
| 3 1 | 3 2 | 27 | | -0.314048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040873 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042111 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037212 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.039878 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037818 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030168 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030383 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030270 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027958
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7056 %
Double Excitation Contribution (+/-): 0.0040 % / 2.2903 %
||T1||/||T2|| : 6.5257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663529 |
| 3 1 | 2 2 | 26 | | -0.653332 |
| 3 1 | 3 2 | 27 | | 0.205814 |
| 3 1 | 4 2 | 28 | | -0.234007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040555 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043232 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036600 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043323 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042122 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.038646 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.039696 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034476 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036232 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.197692
Printed all double excitations greater than 0.030294
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8810 %
Double Excitation Contribution (+/-): 0.0033 % / 2.1158 %
||T1||/||T2|| : 6.7964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.356649 |
| 3 1 | 3 2 | 27 | | 0.889364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.052984 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050083 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042468 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043642 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045725 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031366 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.197870
Printed all double excitations greater than 0.029114
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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 0.2858311934 7.7778624241
2 0.5339650839 14.5299290529
3 0.5567628240 15.1502871178
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.769054369042303
@@ 4 2 -7.520920478585369
@@ 4 3 -7.498122738486653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5394 %
Double Excitation Contribution : 9.4606 %
||T1||/||T2|| : 3.0936
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.942468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.115456 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118246 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106312 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.111958 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105751 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075153 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065548 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.190304
Printed all double excitations greater than 0.061516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.5833 %
Double Excitation Contribution : 49.4167 %
||T1||/||T2|| : 1.0117
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.380053 |
| 4 1 | 3 2 | 14 | | 0.588105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.194762 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.201153 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.190050 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.201153 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191686 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.197452 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.190050 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.197452 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.163562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9071
Printed all single excitations greater than 0.142244
Printed all double excitations greater than 0.140594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5780 %
Double Excitation Contribution : 27.4220 %
||T1||/||T2|| : 1.6269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.841886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.157743 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.138939 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.142641 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.138938 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.110693 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.142641 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.110693 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | 0.109467 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.114415 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.110455 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.106727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.170385
Printed all double excitations greater than 0.104732
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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 0.2856610841 7.7732335130
2 0.5471711815 14.8892852497
3 0.5657902384 15.3959355581
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.769224478399360
@@ 4 2 -7.507714380942305
@@ 4 3 -7.489095324136768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6082 %
Double Excitation Contribution (+/-): 0.0029 % / 2.3889 %
||T1||/||T2|| : 6.3882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977952 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059090 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.060603 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053916 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057551 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054423 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039199 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033705 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.030931
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5329 %
Double Excitation Contribution (+/-): 0.0043 % / 2.4627 %
||T1||/||T2|| : 6.2876
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.782868 |
| 4 1 | 3 2 | 14 | | 0.583250 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.047897 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047457 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.044694 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043463 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040669 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033462 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035455 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034580 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033275 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.197518
Printed all double excitations greater than 0.031414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6485 %
Double Excitation Contribution (+/-): 0.0037 % / 2.3479 %
||T1||/||T2|| : 6.4440
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.587505 |
| 4 1 | 3 2 | 14 | | 0.790240 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036329 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036769 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033846 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034229 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032536 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.045282 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.045801 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040416 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042374 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039816 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9929
Printed all single excitations greater than 0.197634
Printed all double excitations greater than 0.030669
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 88
Number of t2 amplitudes : 6521
Total number of amplitudes in ccsd : 6609
Iter. 1: Coupled cluster RSTAR energy : -8.0548855624906821
Iter. 1: Coupled cluster CC3 energy : -8.0549814785667841
Iter. 2: Coupled cluster CC3 energy : -8.0549984544128534
Iter. 3: Coupled cluster CC3 energy : -8.0550076347581694
Iter. 4: Coupled cluster CC3 energy : -8.0550101417905342
Iter. 5: Coupled cluster CC3 energy : -8.0550100943349001
Iter. 6: Coupled cluster CC3 energy : -8.0550099553811307
Iter. 7: Coupled cluster CC3 energy : -8.0550099886705837
Iter. 8: Coupled cluster CC3 energy : -8.0550100167280085
Iter. 9: Coupled cluster CC3 energy : -8.0550100205443744
CC3 energy converged to within 0.10D-07 is -8.055010020544
Final 2-norm of the CC vector function: 3.02139381D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0548855625
Total CC3 energy: -8.0550100205
+--------------------------------------------+
! 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: 6609
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 0.1249473463 3.3999902464
2 0.2148898402 5.8474500048
3 0.2305874286 6.2746031133
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.930062674236873
@@ 1 2 -7.840120180333476
@@ 1 3 -7.824422591956020
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6193 %
Double Excitation Contribution : 10.3807 %
||T1||/||T2|| : 2.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.837245 |
| 1 1 | 2 2 | 46 | | 0.364856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.189335
Printed all double excitations greater than 0.064438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1327 %
Double Excitation Contribution : 8.8673 %
||T1||/||T2|| : 3.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.203129 |
| 1 1 | 2 2 | 46 | | 0.687017 |
| 1 1 | 3 2 | 47 | | 0.580897 |
| 1 1 | 6 2 | 50 | | 0.212076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076355 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093298 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067914 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070940 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082087 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080124 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073235 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064770 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082721 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4788 %
Double Excitation Contribution : 8.5212 %
||T1||/||T2|| : 3.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.400162 |
| 1 1 | 2 2 | 46 | | -0.453241 |
| 1 1 | 3 2 | 47 | | 0.708430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083886 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088885 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083527 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096376 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.080671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.191289
Printed all double excitations greater than 0.058382
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= 0.230587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124947 3.399990
2 0.214890 5.847450
3 0.230587 6.274603
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 -7.824422591048456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6193 %
Double Excitation Contribution : 10.3807 %
||T1||/||T2|| : 2.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.837245 |
| 1 1 | 2 2 | 46 | | 0.364856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.189335
Printed all double excitations greater than 0.064438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1327 %
Double Excitation Contribution : 8.8673 %
||T1||/||T2|| : 3.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.203129 |
| 1 1 | 2 2 | 46 | | 0.687017 |
| 1 1 | 3 2 | 47 | | 0.580897 |
| 1 1 | 6 2 | 50 | | 0.212076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076355 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093298 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067914 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070940 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082087 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080124 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073235 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064770 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082721 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4788 %
Double Excitation Contribution : 8.5212 %
||T1||/||T2|| : 3.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.400162 |
| 1 1 | 2 2 | 46 | | -0.453241 |
| 1 1 | 3 2 | 47 | | 0.708430 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.083886 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.088885 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.083527 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096376 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.080671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.191289
Printed all double excitations greater than 0.058382
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= 0.214890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124948 3.400018
2 0.214890 5.847456
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 -7.840119974674394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6193 %
Double Excitation Contribution : 10.3807 %
||T1||/||T2|| : 2.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.837245 |
| 1 1 | 2 2 | 46 | | 0.364854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.189335
Printed all double excitations greater than 0.064438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1327 %
Double Excitation Contribution : 8.8673 %
||T1||/||T2|| : 3.2058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.203128 |
| 1 1 | 2 2 | 46 | | 0.687017 |
| 1 1 | 3 2 | 47 | | 0.580897 |
| 1 1 | 6 2 | 50 | | 0.212076 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.076355 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.093298 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.067914 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.070940 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.082087 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.080124 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.073235 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.064770 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.082721 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.072289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.190927
Printed all double excitations greater than 0.059556
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124948
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124954 3.400172
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.930056005653626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6193 %
Double Excitation Contribution : 10.3807 %
||T1||/||T2|| : 2.9382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.837245 |
| 1 1 | 2 2 | 46 | | 0.364854 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.104655 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.082586 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.126995 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.102327 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098701 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.087436 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.076487 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | 1756 | 0.071986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.189335
Printed all double excitations greater than 0.064438
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 13130
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 0.1108460962 3.0162757111
2 0.2023215941 5.5054506302
3 0.2223410784 6.0502085099
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.944163924371212
@@ 1 2 -7.852688426476482
@@ 1 3 -7.832668942148171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6090 %
Double Excitation Contribution (+/-): 0.0081 % / 1.3829 %
||T1||/||T2|| : 8.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.828918 |
| 1 1 | 2 2 | 46 | | 0.352304 |
| 1 1 | 3 2 | 47 | | -0.289444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033664 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1956 %
Double Excitation Contribution (+/-): 0.0023 % / 1.8021 %
||T1||/||T2|| : 7.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.502517 |
| 1 1 | 3 2 | 47 | | 0.746580 |
| 1 1 | 4 2 | 48 | | 0.222773 |
| 1 1 | 7 2 | 51 | | -0.245402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.028119 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048717 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044608 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031728 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034367 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031640 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031976 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7815 %
Double Excitation Contribution (+/-): 0.0035 % / 2.2150 %
||T1||/||T2|| : 6.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.519034 |
| 1 1 | 2 2 | 46 | | 0.625124 |
| 1 1 | 3 2 | 47 | | -0.311588 |
| 1 1 | 4 2 | 48 | | -0.299011 |
| 1 1 | 6 2 | 50 | | 0.290447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.047919 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053736 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.046402 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038661 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.034230 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032291 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034945 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.034092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029789
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= 0.222341
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110846 3.016276
2 0.202322 5.505451
3 0.222341 6.050209
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 -7.832668942001662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6090 %
Double Excitation Contribution (+/-): 0.0081 % / 1.3829 %
||T1||/||T2|| : 8.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.828918 |
| 1 1 | 2 2 | 46 | | 0.352304 |
| 1 1 | 3 2 | 47 | | -0.289444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033664 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1956 %
Double Excitation Contribution (+/-): 0.0023 % / 1.8021 %
||T1||/||T2|| : 7.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.502517 |
| 1 1 | 3 2 | 47 | | 0.746580 |
| 1 1 | 4 2 | 48 | | 0.222773 |
| 1 1 | 7 2 | 51 | | -0.245402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.028119 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048717 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044608 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031728 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034367 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031640 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031976 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7815 %
Double Excitation Contribution (+/-): 0.0035 % / 2.2150 %
||T1||/||T2|| : 6.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | -0.519034 |
| 1 1 | 2 2 | 46 | | 0.625124 |
| 1 1 | 3 2 | 47 | | -0.311588 |
| 1 1 | 4 2 | 48 | | -0.299011 |
| 1 1 | 6 2 | 50 | | 0.290447 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.047919 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.053736 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.046402 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.038661 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.034230 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.032291 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034945 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.034092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.197769
Printed all double excitations greater than 0.029789
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= 0.202322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110846 3.016267
2 0.202321 5.505441
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 -7.852688776731886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6090 %
Double Excitation Contribution (+/-): 0.0081 % / 1.3829 %
||T1||/||T2|| : 8.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.828918 |
| 1 1 | 2 2 | 46 | | 0.352304 |
| 1 1 | 3 2 | 47 | | -0.289443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033665 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023588
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1956 %
Double Excitation Contribution (+/-): 0.0023 % / 1.8021 %
||T1||/||T2|| : 7.3770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 46 | | 0.502517 |
| 1 1 | 3 2 | 47 | | 0.746580 |
| 1 1 | 4 2 | 48 | | 0.222773 |
| 1 1 | 7 2 | 51 | | -0.245402 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.028119 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.048717 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.044608 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.031728 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.034367 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.031640 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031976 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.037011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198187
Printed all double excitations greater than 0.026866
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110844 3.016229
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.944165637127192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6090 %
Double Excitation Contribution (+/-): 0.0081 % / 1.3829 %
||T1||/||T2|| : 8.4196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 45 | | 0.828918 |
| 1 1 | 2 2 | 46 | | 0.352304 |
| 1 1 | 3 2 | 47 | | -0.289443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | -0.033665 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.038231 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.040573 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.041720 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.030359 |
| 1 1 1 1 | 13 1 2 2 | 57 45 | (-) 1641 | -0.026437 |
| 1 1 1 1 | 15 1 2 2 | 59 45 | (-) 1756 | 0.035310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023588
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.287172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616995585 4.4000688127
2 0.2413911112 6.5685862718
3 0.2871805729 7.8145809064
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.893310462054164
@@ 2 2 -7.813618909342949
@@ 2 3 -7.767829447659879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.750982 |
| 2 1 | 2 2 | 26 | | 0.519677 |
| 2 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5864 %
Double Excitation Contribution : 9.4136 %
||T1||/||T2|| : 3.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.570989 |
| 2 1 | 2 2 | 26 | | 0.717967 |
| 2 1 | 4 2 | 28 | | 0.235401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.190354
Printed all double excitations greater than 0.061363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5752 %
Double Excitation Contribution : 9.4248 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.918173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061400
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= 0.287181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161700 4.400069
2 0.241391 6.568586
3 0.287181 7.814581
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 -7.767829447820858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.750982 |
| 2 1 | 2 2 | 26 | | 0.519677 |
| 2 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5864 %
Double Excitation Contribution : 9.4136 %
||T1||/||T2|| : 3.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.570989 |
| 2 1 | 2 2 | 26 | | 0.717967 |
| 2 1 | 4 2 | 28 | | 0.235401 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.190354
Printed all double excitations greater than 0.061363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5752 %
Double Excitation Contribution : 9.4248 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 27 | | 0.918173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 |
| 2 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061400
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= 0.241391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161702 4.400125
2 0.241393 6.568624
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.813617513381449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.750990 |
| 2 1 | 2 2 | 26 | | 0.519667 |
| 2 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5864 %
Double Excitation Contribution : 9.4136 %
||T1||/||T2|| : 3.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | -0.570979 |
| 2 1 | 2 2 | 26 | | 0.717973 |
| 2 1 | 4 2 | 28 | | 0.235403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067072 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075227 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074388 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070967 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090938 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088456 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084665 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082566 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078767 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 |
| 2 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.190354
Printed all double excitations greater than 0.061363
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161705 4.400221
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.893304859773171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.750990 |
| 2 1 | 2 2 | 26 | | 0.519667 |
| 2 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.273379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1499207275 4.0795505161
2 0.2378308891 6.4717077015
3 0.2733874813 7.4392517907
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.905089293078848
@@ 2 2 -7.817179131399660
@@ 2 3 -7.781622539287947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.720830 |
| 2 1 | 2 2 | 26 | | 0.564423 |
| 2 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6762 %
Double Excitation Contribution (+/-): 0.0042 % / 2.3196 %
||T1||/||T2|| : 6.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663936 |
| 2 1 | 2 2 | 26 | | -0.652941 |
| 2 1 | 3 2 | 27 | | 0.204848 |
| 2 1 | 4 2 | 28 | | -0.234262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1430 %
||T1||/||T2|| : 6.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.355378 |
| 2 1 | 3 2 | 27 | | 0.889694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
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= 0.273387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149921 4.079551
2 0.237831 6.471708
3 0.273387 7.439252
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 -7.781622539131961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.720830 |
| 2 1 | 2 2 | 26 | | 0.564423 |
| 2 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6762 %
Double Excitation Contribution (+/-): 0.0042 % / 2.3196 %
||T1||/||T2|| : 6.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663936 |
| 2 1 | 2 2 | 26 | | -0.652941 |
| 2 1 | 3 2 | 27 | | 0.204848 |
| 2 1 | 4 2 | 28 | | -0.234262 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1430 %
||T1||/||T2|| : 6.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 2 | 26 | | 0.355378 |
| 2 1 | 3 2 | 27 | | 0.889694 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
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= 0.237831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149920 4.079538
2 0.237830 6.471691
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.817179750371942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.720832 |
| 2 1 | 2 2 | 26 | | 0.564421 |
| 2 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6762 %
Double Excitation Contribution (+/-): 0.0042 % / 2.3196 %
||T1||/||T2|| : 6.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.663934 |
| 2 1 | 2 2 | 26 | | -0.652943 |
| 2 1 | 3 2 | 27 | | 0.204849 |
| 2 1 | 4 2 | 28 | | -0.234263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149919 4.079510
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.905090792786858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 25 | | 0.720832 |
| 2 1 | 2 2 | 26 | | 0.564421 |
| 2 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 2 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 5328
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= 0.287172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1616995585 4.4000688127
2 0.2413911112 6.5685862718
3 0.2871805729 7.8145809064
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.893310462054164
@@ 3 2 -7.813618909342950
@@ 3 3 -7.767829447659879
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.750982 |
| 3 1 | 2 2 | 26 | | 0.519677 |
| 3 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5864 %
Double Excitation Contribution : 9.4136 %
||T1||/||T2|| : 3.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.570989 |
| 3 1 | 2 2 | 26 | | 0.717967 |
| 3 1 | 4 2 | 28 | | 0.235401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.190354
Printed all double excitations greater than 0.061363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5752 %
Double Excitation Contribution : 9.4248 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.918173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061400
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= 0.287181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161700 4.400069
2 0.241391 6.568586
3 0.287181 7.814581
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 -7.767829447820860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.750982 |
| 3 1 | 2 2 | 26 | | 0.519677 |
| 3 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097878 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097640 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090426 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084625 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073026 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068268 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5864 %
Double Excitation Contribution : 9.4136 %
||T1||/||T2|| : 3.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.570989 |
| 3 1 | 2 2 | 26 | | 0.717967 |
| 3 1 | 4 2 | 28 | | 0.235401 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067074 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075228 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074389 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070968 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090937 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088455 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084664 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082565 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078766 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.190354
Printed all double excitations greater than 0.061363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5752 %
Double Excitation Contribution : 9.4248 %
||T1||/||T2|| : 3.1001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 27 | | 0.918173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | 0.105163 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.118577 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.101958 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123603 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.108464 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066116 |
| 3 1 1 1 | 17 5 2 2 | 41 49 | 2345 | -0.065276 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.082131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.190342
Printed all double excitations greater than 0.061400
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= 0.241391
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161702 4.400125
2 0.241393 6.568624
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.813617513381451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.750990 |
| 3 1 | 2 2 | 26 | | 0.519667 |
| 3 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5864 %
Double Excitation Contribution : 9.4136 %
||T1||/||T2|| : 3.1021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | -0.570979 |
| 3 1 | 2 2 | 26 | | 0.717973 |
| 3 1 | 4 2 | 28 | | 0.235403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.067072 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.075227 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | -0.074388 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.070967 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.090938 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.088456 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.084665 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.082566 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.078767 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | -0.063679 |
| 3 1 1 1 | 3 4 1 2 | 3 48 | 2259 | 0.065261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.190354
Printed all double excitations greater than 0.061363
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.161702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.161705 4.400221
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.893304859773171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.5544 %
Double Excitation Contribution : 10.4456 %
||T1||/||T2|| : 2.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.750990 |
| 3 1 | 2 2 | 26 | | 0.519667 |
| 3 1 | 3 2 | 27 | | -0.202896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | 0.097879 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.097641 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.089685 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.090427 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.084626 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | 2171 | 0.067833 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.073025 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.068267 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.069312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.189266
Printed all double excitations greater than 0.064639
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 10608
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= 0.273379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1499207275 4.0795505161
2 0.2378308891 6.4717077015
3 0.2733874813 7.4392517907
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.905089293078848
@@ 3 2 -7.817179131399662
@@ 3 3 -7.781622539287946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.720830 |
| 3 1 | 2 2 | 26 | | 0.564423 |
| 3 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6762 %
Double Excitation Contribution (+/-): 0.0042 % / 2.3196 %
||T1||/||T2|| : 6.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663936 |
| 3 1 | 2 2 | 26 | | -0.652941 |
| 3 1 | 3 2 | 27 | | 0.204848 |
| 3 1 | 4 2 | 28 | | -0.234262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1430 %
||T1||/||T2|| : 6.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.355378 |
| 3 1 | 3 2 | 27 | | 0.889694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
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= 0.273387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149921 4.079551
2 0.237831 6.471708
3 0.273387 7.439252
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 -7.781622539131961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.720830 |
| 3 1 | 2 2 | 26 | | 0.564423 |
| 3 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041323 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042406 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037430 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6762 %
Double Excitation Contribution (+/-): 0.0042 % / 2.3196 %
||T1||/||T2|| : 6.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663936 |
| 3 1 | 2 2 | 26 | | -0.652941 |
| 3 1 | 3 2 | 27 | | 0.204848 |
| 3 1 | 4 2 | 28 | | -0.234262 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8536 %
Double Excitation Contribution (+/-): 0.0035 % / 2.1430 %
||T1||/||T2|| : 6.7520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 2 | 26 | | 0.355378 |
| 3 1 | 3 2 | 27 | | 0.889694 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | -0.053520 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.050398 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.042655 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.043844 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.045782 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031669 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | (-) 2347 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.197842
Printed all double excitations greater than 0.029301
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= 0.237831
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149920 4.079538
2 0.237830 6.471691
Converged root to diff. 0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.817179750371944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.720832 |
| 3 1 | 2 2 | 26 | | 0.564421 |
| 3 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6762 %
Double Excitation Contribution (+/-): 0.0042 % / 2.3196 %
||T1||/||T2|| : 6.4833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.663934 |
| 3 1 | 2 2 | 26 | | -0.652943 |
| 3 1 | 3 2 | 27 | | 0.204849 |
| 3 1 | 4 2 | 28 | | -0.234263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.040933 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.043471 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.036741 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.043500 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.042179 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.039101 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | -0.040012 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.034717 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.036444 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.033791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197663
Printed all double excitations greater than 0.030488
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.149920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.149919 4.079510
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.905090792786858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0153 %
Double Excitation Contribution (+/-): 0.0067 % / 1.9780 %
||T1||/||T2|| : 7.0275
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 25 | | 0.720832 |
| 3 1 | 2 2 | 26 | | 0.564421 |
| 3 1 | 3 2 | 27 | | -0.313778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.041324 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.042407 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.037431 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.040064 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.037877 |
| 3 1 1 1 | 11 2 1 2 | 11 46 | (-) 2171 | -0.030268 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.030827 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | (-) 2247 | 0.030596 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028592 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198005
Printed all double excitations greater than 0.028176
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 4262
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= 0.556763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858295770 7.7778184371
2 0.5322520915 14.4833161583
3 0.5560704754 15.1314473549
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.769180443590515
@@ 4 2 -7.522757929047375
@@ 4 3 -7.498939545108416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4357 %
Double Excitation Contribution : 9.5643 %
||T1||/||T2|| : 3.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.941910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116582 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118952 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106774 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112411 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105839 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075847 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065722 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.7865 %
Double Excitation Contribution : 54.2135 %
||T1||/||T2|| : 0.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.350441 |
| 4 1 | 3 2 | 14 | | 0.566313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.209107 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.215249 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.200739 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.215249 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203218 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.206931 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.200739 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.206931 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.168195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.135331
Printed all double excitations greater than 0.147260
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5206 %
Double Excitation Contribution : 27.4794 %
||T1||/||T2|| : 1.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.846203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.161264 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141255 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.141963 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141255 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.107741 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.141963 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.107741 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.116403 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111885 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.108042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.170318
Printed all double excitations greater than 0.104842
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= 0.556070
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285830 7.777819
2 0.532252 14.483324
3 0.556071 15.131451
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 -7.498939429000623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4357 %
Double Excitation Contribution : 9.5643 %
||T1||/||T2|| : 3.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.941910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116582 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118952 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106774 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112411 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105839 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075847 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065722 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.7868 %
Double Excitation Contribution : 54.2132 %
||T1||/||T2|| : 0.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.350446 |
| 4 1 | 3 2 | 14 | | 0.566313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.209106 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.215248 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.200738 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.215248 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203217 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.206930 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.200738 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.206930 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.168194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.135332
Printed all double excitations greater than 0.147259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5203 %
Double Excitation Contribution : 27.4797 %
||T1||/||T2|| : 1.6245
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.846201 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.161265 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141256 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | -0.141965 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141256 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.107742 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | -0.141965 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.107742 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.116403 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.111885 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.108042 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.170318
Printed all double excitations greater than 0.104842
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= 0.532252
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285830 7.777833
2 0.532262 14.483583
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.522748109788147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4357 %
Double Excitation Contribution : 9.5643 %
||T1||/||T2|| : 3.0750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.941910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116582 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118952 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106774 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112411 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105839 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075847 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065722 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190195
Printed all double excitations greater than 0.061852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 45.7868 %
Double Excitation Contribution : 54.2132 %
||T1||/||T2|| : 0.9190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.350446 |
| 4 1 | 3 2 | 14 | | 0.566313 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | -0.209106 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.215249 |
| 3 2 1 1 | 3 1 2 2 | 27 25 | 1179 | 0.200738 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.215249 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.203217 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.206930 |
| 3 2 1 1 | 1 3 2 2 | 25 27 | 1273 | 0.200738 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.206930 |
| 3 2 1 1 | 3 3 2 2 | 27 27 | 1275 | -0.168194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9032
Printed all single excitations greater than 0.135332
Printed all double excitations greater than 0.147259
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285835 7.777974
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.769174731585489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4408 %
Double Excitation Contribution : 9.5592 %
||T1||/||T2|| : 3.0759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.941937 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | 0.116517 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.118910 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.106750 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.112384 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.105832 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.075824 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | 3329 | -0.065718 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.082547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.190201
Printed all double excitations greater than 0.061836
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 8502
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= 0.565790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2856811202 7.7737787241
2 0.5471393628 14.8884194164
3 0.5657804238 15.3956684910
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.769328900315958
@@ 4 2 -7.507870657784856
@@ 4 3 -7.489229596726997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5788 %
Double Excitation Contribution (+/-): 0.0031 % / 2.4181 %
||T1||/||T2|| : 6.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4935 %
Double Excitation Contribution (+/-): 0.0046 % / 2.5019 %
||T1||/||T2|| : 6.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.784218 |
| 4 1 | 3 2 | 14 | | 0.581068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.048533 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047913 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045072 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043778 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040836 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033874 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035685 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034877 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033399 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6148 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3813 %
||T1||/||T2|| : 6.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.585039 |
| 4 1 | 3 2 | 14 | | 0.791857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036599 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036908 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033942 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034277 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032495 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.045770 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046158 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040671 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042641 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039932 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030888
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= 0.565780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285681 7.773779
2 0.547139 14.888419
3 0.565780 15.395668
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 -7.489229596925416
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5788 %
Double Excitation Contribution (+/-): 0.0031 % / 2.4181 %
||T1||/||T2|| : 6.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4935 %
Double Excitation Contribution (+/-): 0.0046 % / 2.5019 %
||T1||/||T2|| : 6.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.784218 |
| 4 1 | 3 2 | 14 | | 0.581068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.048533 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047913 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045072 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043778 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040836 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033874 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035685 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034877 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033399 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6148 %
Double Excitation Contribution (+/-): 0.0039 % / 2.3813 %
||T1||/||T2|| : 6.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | -0.585039 |
| 4 1 | 3 2 | 14 | | 0.791857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.036599 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.036908 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.033942 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034277 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.032495 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.045770 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.046158 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040671 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.042641 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.039932 |
| 4 1 1 1 | 4 11 2 2 | 15 55 | (-) 3507 | -0.032226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9928
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030888
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= 0.547139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285681 7.773766
2 0.547139 14.888409
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 -7.507871025211777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5788 %
Double Excitation Contribution (+/-): 0.0031 % / 2.4181 %
||T1||/||T2|| : 6.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4935 %
Double Excitation Contribution (+/-): 0.0046 % / 2.5019 %
||T1||/||T2|| : 6.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 2 | 13 | | 0.784218 |
| 4 1 | 3 2 | 14 | | 0.581068 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.048533 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.047913 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.045072 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043778 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.040836 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.033874 |
| 4 1 1 1 | 4 7 2 2 | 15 51 | (-) 3419 | -0.035685 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | -0.034877 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.033399 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.031774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.197478
Printed all double excitations greater than 0.031664
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285675 7.773602
Converged root to diff. 0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.769335404647706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5788 %
Double Excitation Contribution (+/-): 0.0031 % / 2.4181 %
||T1||/||T2|| : 6.3483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 12 | | 0.977801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | -0.059739 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.061021 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.054213 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.057816 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.054503 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.039581 |
| 4 1 1 1 | 2 3 2 2 | 13 47 | (-) 3329 | 0.033815 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.042794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031121
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9851804396
Total MP2 energy: -8.0426744642
Total CC2 energy: -8.0428254211
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1344311 | 3.65806 | 29504.223 | 95.39 |
| ^1A1 | 2 | 0.2217271 | 6.03350 | 48663.467 | 95.70 |
| ^1A1 | 3 | 0.2368389 | 6.44471 | 51980.126 | 95.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1146538 | 3.11989 | 25163.595 | 99.46 |
| ^3A1 | 2 | 0.2064476 | 5.61772 | 45310.004 | 99.25 |
| ^3A1 | 3 | 0.2270749 | 6.17902 | 49837.181 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1707443 | 4.64619 | 37474.035 | 94.94 |
| ^1B1 | 2 | 0.2480747 | 6.75045 | 54446.094 | 95.23 |
| ^1B1 | 3 | 0.2955014 | 8.04100 | 64855.065 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1568147 | 4.26714 | 34416.840 | 99.35 |
| ^3B1 | 2 | 0.2436611 | 6.63036 | 53477.438 | 98.91 |
| ^3B1 | 3 | 0.2799734 | 7.61846 | 61447.063 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1707443 | 4.64619 | 37474.035 | 94.94 |
| ^1B2 | 2 | 0.2480747 | 6.75045 | 54446.094 | 95.23 |
| ^1B2 | 3 | 0.2955014 | 8.04100 | 64855.065 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1568147 | 4.26714 | 34416.840 | 99.35 |
| ^3B2 | 2 | 0.2436611 | 6.63036 | 53477.438 | 98.91 |
| ^3B2 | 3 | 0.2799734 | 7.61846 | 61447.063 | 99.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2931008 | 7.97568 | 64328.200 | 95.23 |
| ^1A2 | 2 | 0.5551904 | 15.10750 | 121850.212 | 94.48 |
| ^1A2 | 3 | 0.5759530 | 15.67248 | 126407.080 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2942278 | 8.00634 | 64575.531 | 99.06 |
| ^3A2 | 2 | 0.5567359 | 15.14955 | 122189.406 | 99.10 |
| ^3A2 | 3 | 0.5745392 | 15.63401 | 126096.780 | 99.11 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9083942866
2 ^1A1 -7.8210983475
3 ^1A1 -7.8059865394
1 ^3A1 -7.9281716463
2 ^3A1 -7.8363778495
3 ^3A1 -7.8157505125
1 ^1B1 -7.8720811510
2 ^1B1 -7.7947507627
3 ^1B1 -7.7473239997
1 ^3B1 -7.8860107592
2 ^3B1 -7.7991642819
3 ^3B1 -7.7628519988
1 ^1B2 -7.8720811510
2 ^1B2 -7.7947507627
3 ^1B2 -7.7473239997
1 ^3B2 -7.8860107592
2 ^3B2 -7.7991642819
3 ^3B2 -7.7628519988
1 ^1A2 -7.7497245736
2 ^1A2 -7.4876349984
3 ^1A2 -7.4668723815
1 ^3A2 -7.7485976518
2 ^3A2 -7.4860895162
3 ^3A2 -7.4682862132
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0428254211
Total CCSD energy: -8.0548855625
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1252341 | 3.40779 | 27485.714 | 89.83 |
| ^1A1 | 2 | 0.2148834 | 5.84727 | 47161.450 | 91.21 |
| ^1A1 | 3 | 0.2306315 | 6.27580 | 50617.756 | 91.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1108775 | 3.01713 | 24334.803 | 98.63 |
| ^3A1 | 2 | 0.2022854 | 5.50447 | 44396.508 | 98.22 |
| ^3A1 | 3 | 0.2223334 | 6.05000 | 48796.545 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1618310 | 4.40365 | 35517.803 | 89.70 |
| ^1B1 | 2 | 0.2414494 | 6.57017 | 52992.016 | 90.70 |
| ^1B1 | 3 | 0.2871716 | 7.81434 | 63026.879 | 90.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1499616 | 4.08066 | 32912.764 | 98.05 |
| ^3B1 | 2 | 0.2378390 | 6.47193 | 52199.631 | 97.71 |
| ^3B1 | 3 | 0.2733794 | 7.43903 | 59999.849 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1618310 | 4.40365 | 35517.803 | 89.70 |
| ^1B2 | 2 | 0.2414494 | 6.57017 | 52992.016 | 90.70 |
| ^1B2 | 3 | 0.2871716 | 7.81434 | 63026.879 | 90.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1499616 | 4.08066 | 32912.764 | 98.05 |
| ^3B2 | 2 | 0.2378390 | 6.47193 | 52199.631 | 97.71 |
| ^3B2 | 3 | 0.2733794 | 7.43903 | 59999.849 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2858312 | 7.77786 | 62732.695 | 90.54 |
| ^1A2 | 2 | 0.5339651 | 14.52993 | 117191.789 | 50.58 |
| ^1A2 | 3 | 0.5567628 | 15.15029 | 122195.314 | 72.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2856611 | 7.77323 | 62695.361 | 97.61 |
| ^3A2 | 2 | 0.5471712 | 14.88929 | 120090.192 | 97.53 |
| ^3A2 | 3 | 0.5657902 | 15.39594 | 124176.603 | 97.65 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9296514331
2 ^1A1 -7.8400021846
3 ^1A1 -7.8242540941
1 ^3A1 -7.9440080423
2 ^3A1 -7.8526001842
3 ^3A1 -7.8325521439
1 ^1B1 -7.8930545416
2 ^1B1 -7.8134361707
3 ^1B1 -7.7677139687
1 ^3B1 -7.9049239761
2 ^3B1 -7.8170465394
3 ^3B1 -7.7815061327
1 ^1B2 -7.8930545416
2 ^1B2 -7.8134361707
3 ^1B2 -7.7677139687
1 ^3B2 -7.9049239761
2 ^3B2 -7.8170465394
3 ^3B2 -7.7815061327
1 ^1A2 -7.7690543690
2 ^1A2 -7.5209204786
3 ^1A2 -7.4981227385
1 ^3A2 -7.7692244784
2 ^3A2 -7.5077143809
3 ^3A2 -7.4890953241
Total SCF energy: -7.9851804396
Total RSTAR energy: -8.0548855625
Total CC3 energy: -8.0550100205
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1249540 | 3.40017 | 27424.236 | 89.62 |
| ^1A1 | 2 | 0.2148900 | 5.84746 | 47162.913 | 91.13 |
| ^1A1 | 3 | 0.2305874 | 6.27460 | 50608.091 | 91.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1108444 | 3.01623 | 24327.530 | 98.61 |
| ^3A1 | 2 | 0.2023212 | 5.50544 | 44404.380 | 98.20 |
| ^3A1 | 3 | 0.2223411 | 6.05021 | 48798.226 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1617052 | 4.40022 | 35490.180 | 89.55 |
| ^1B1 | 2 | 0.2413925 | 6.56862 | 52979.531 | 90.59 |
| ^1B1 | 3 | 0.2871806 | 7.81458 | 63028.850 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1499192 | 4.07951 | 32903.467 | 98.02 |
| ^3B1 | 2 | 0.2378303 | 6.47169 | 52197.710 | 97.68 |
| ^3B1 | 3 | 0.2733875 | 7.43925 | 60001.616 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1617052 | 4.40022 | 35490.180 | 89.55 |
| ^1B2 | 2 | 0.2413925 | 6.56862 | 52979.531 | 90.59 |
| ^1B2 | 3 | 0.2871806 | 7.81458 | 63028.850 | 90.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1499192 | 4.07951 | 32903.467 | 98.02 |
| ^3B2 | 2 | 0.2378303 | 6.47169 | 52197.710 | 97.68 |
| ^3B2 | 3 | 0.2733875 | 7.43925 | 60001.616 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2858353 | 7.77797 | 62733.594 | 90.44 |
| ^1A2 | 2 | 0.5322619 | 14.48358 | 116817.986 | 45.79 |
| ^1A2 | 3 | 0.5560706 | 15.13145 | 122043.387 | 72.52 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2856746 | 7.77360 | 62698.330 | 97.58 |
| ^3A2 | 2 | 0.5471390 | 14.88841 | 120083.128 | 97.49 |
| ^3A2 | 3 | 0.5657804 | 15.39567 | 124174.449 | 97.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.9300560057
2 ^1A1 -7.8401199747
3 ^1A1 -7.8244225910
1 ^3A1 -7.9441656371
2 ^3A1 -7.8526887767
3 ^3A1 -7.8326689420
1 ^1B1 -7.8933048598
2 ^1B1 -7.8136175134
3 ^1B1 -7.7678294478
1 ^3B1 -7.9050907928
2 ^3B1 -7.8171797504
3 ^3B1 -7.7816225391
1 ^1B2 -7.8933048598
2 ^1B2 -7.8136175134
3 ^1B2 -7.7678294478
1 ^3B2 -7.9050907928
2 ^3B2 -7.8171797504
3 ^3B2 -7.7816225391
1 ^1A2 -7.7691747316
2 ^1A2 -7.5227481098
3 ^1A2 -7.4989394290
1 ^3A2 -7.7693354046
2 ^3A2 -7.5078710252
3 ^3A2 -7.4892295969
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2086.915 533.479
Date and time (Linux) : Sat Jan 18 07:49:47 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 34 minutes 50 seconds
Total wall time used in DALTON: 8 minutes 54 seconds
Date and time (Linux) : Sat Jan 18 07:49:47 2020
Host name : nazare094.cluster
Reference in New Issue Copy Permalink