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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-21.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Sat Jan 18 07:31:25 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 2.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 -0.26376836 Isotope 1
1 : 0.00000000 0.00000000 1.83623164 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 -0.2637683625
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.8362316375
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.088264 0.000000 1.000000 0.000000
IC 1.088264 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 464390.20 MHz ( 15.490390 cm-1)
@ Nuclear repulsion energy : 1.428571428571 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 1.04492655 2.65593820 8.85925623
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 1.25 seconds
Total CPU time used in HERMIT: 1.40 seconds
Total wall time used in HERMIT: 0.36 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
-2.507868 -0.567585 -0.162624 -0.065923
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 07:31:25 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 0.75 seconds
WALL time used in FORMSUP is 0.19 seconds
@ 1 -7.89801709100 7.89D-01 -7.90D+00 2 0 0 0
Virial theorem: -V/T = 1.930068
@ MULPOP Li 0.58; H -0.58;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.92817654981 1.48D-01 -3.02D-02 2 0 0 0
Virial theorem: -V/T = 1.954802
@ MULPOP Li 0.36; H -0.36;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.93095129014 3.44D-02 -2.77D-03 2 0 0 0
Virial theorem: -V/T = 1.958105
@ MULPOP Li 0.32; H -0.32;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -7.93129732006 9.25D-03 -3.46D-04 2 0 0 0
Virial theorem: -V/T = 1.958651
@ MULPOP Li 0.32; H -0.32;
-----------------------------------------------------------------------------
@ 5 -7.93134202982 2.06D-03 -4.47D-05 2 0 0 0
Virial theorem: -V/T = 1.958762
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.93134468855 3.36D-04 -2.66D-06 2 0 0 0
Virial theorem: -V/T = 1.958806
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.93134474874 3.10D-05 -6.02D-08 2 0 0 0
Virial theorem: -V/T = 1.958817
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.93134474906 3.20D-06 -3.19D-10 2 0 0 0
Virial theorem: -V/T = 1.958817
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.93134474906 4.50D-07 -3.58D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.931344749063 4.50D-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 -2.41906183 -0.32161520 0.00099336 0.05029789 0.05976733
0.14721080 0.17116915 0.18173800 0.20176945 0.35292735
0.38884164 0.43738136 0.46343759 0.49697667 0.51148257
0.67297721 0.79760049 0.89425180 0.99288128 1.00383588
1.09618813 1.22821362
2 B1 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505
0.49469127 0.49531730 0.66493715 0.99539083 1.13219807
1.25329257 1.26502729 1.35937175 1.46040125 1.56679906
1.97132217 2.57832635 3.45540770 4.34048919 5.15844563
3 B2 0.03149727 0.10483351 0.17818696 0.28614115 0.45792505
0.49469127 0.49531730 0.66493715 0.99539083 1.13219807
1.25329257 1.26502729 1.35937175 1.46040125 1.56679906
1.97132217 2.57832635 3.45540770 4.34048919 5.15844563
4 A2 0.17116915 0.46343759 0.51148257 1.00383588 1.22821362
1.25264164 1.35207136 1.98704386 2.92876521 6.36056153
8.80318864
E(LUMO) : 0.00099336 au (symmetry 1)
- E(HOMO) : -0.32161520 au (symmetry 1)
------------------------------------------
gap : 0.32260856 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.143 0.288
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.931344749063
@ Nuclear repulsion: 1.428571428571
@ Electronic energy: -9.359916177634
@ Final gradient norm: 0.000000449900
Date and time (Linux) : Sat Jan 18 07:31:26 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 0.9978 -0.0156 0.0090 0.0349 0.0432 0.0429 -0.0000
2 Li :s 0.0077 0.2604 0.0752 0.0117 -0.0284 0.1195 -0.0000
3 Li :s -0.0013 0.0491 11.0285 20.1395 32.1158 33.1906 -0.0000
4 Li :s -0.0335 0.3574 -18.6634 -40.1396 -52.6684 -61.1227 0.0000
5 Li :s 0.0013 0.0118 2.6464 4.4586 5.0418 4.2135 -0.0000
6 Li :pz -0.0179 0.1149 -0.0392 -0.0043 0.0424 0.0184 -0.0000
7 Li :pz -0.0270 0.1013 0.2978 -2.1791 2.0731 -3.7534 0.0000
8 Li :pz -0.0010 0.0486 0.1223 -1.1785 1.7697 -1.1308 0.0000
9 Li :pz 0.0002 0.0030 -0.5549 1.2408 -1.1450 0.6272 -0.0000
10 Li :dxx 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 -0.4107
11 Li :dyy 0.0004 -0.0022 -0.0341 0.0078 -0.0836 -0.1388 0.4107
12 Li :dzz -0.0066 0.0121 0.0238 -0.3019 0.1277 -0.3076 0.0000
13 Li :dxx 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 1.8424
14 Li :dyy 0.0002 -0.0139 0.1183 0.3540 0.0995 1.5074 -1.8424
15 Li :dzz 0.0049 -0.0053 -0.0057 0.7408 0.0152 -0.0265 -0.0000
16 Li :dxx 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 -0.9109
17 Li :dyy 0.0049 -0.0313 2.0143 4.4810 5.7425 6.7381 0.9109
18 Li :dzz 0.0045 -0.0258 2.1421 4.1620 5.9493 8.0890 -0.0000
19 Li :fxxz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 -0.0141
20 Li :fyyz 0.0015 0.0036 -0.0113 0.0926 -0.0703 0.2264 0.0141
21 Li :fzzz -0.0009 0.0083 -0.0039 0.0215 -0.0123 0.0281 -0.0000
22 Li :fxxz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 0.0409
23 Li :fyyz 0.0021 -0.0004 -0.0352 0.2175 -0.2032 0.5106 -0.0409
24 Li :fzzz 0.0020 0.0007 -0.0189 0.1678 -0.1393 0.4996 -0.0000
25 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 -0.1401
26 Li :g500 0.0007 0.0006 -0.0147 0.0020 -0.0238 -0.1198 0.0000
27 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 -0.1407
28 Li :g500 0.0004 0.0003 -0.0074 0.0010 -0.0119 -0.0599 0.1401
29 Li :g500 -0.0001 0.0007 -0.0008 -0.0495 0.0033 -0.0422 0.1407
30 Li :g500 -0.0008 0.0014 0.0087 -0.0630 0.0275 -0.0086 0.0000
31 H :s 0.0457 0.8544 -0.1196 -0.0964 0.1160 0.1501 -0.0000
32 H :s -0.0037 -0.0318 0.0155 -0.0363 0.0405 -0.0373 -0.0000
33 H :s 0.0200 -0.1594 -0.2284 1.6207 -1.4751 3.5652 -0.0000
34 H :s -0.0130 -0.0105 -0.4193 1.0859 -1.5040 -2.4341 0.0000
35 H :pz -0.0011 0.0018 0.0106 -0.0014 0.0199 0.0994 -0.0000
36 H :pz -0.0033 -0.0201 -0.0372 0.0016 -0.0735 -0.3915 0.0000
37 H :pz -0.0110 -0.0119 0.0703 -0.3956 0.3739 -0.7252 0.0000
41 H :dxx 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 0.0014
42 H :dyy 0.0000 0.0014 0.0016 -0.0121 0.0104 -0.0257 -0.0014
43 H :dzz 0.0012 0.0066 -0.0010 0.0112 -0.0064 0.0321 -0.0000
44 H :fxxz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 0.0000
45 H :fyyz 0.0001 0.0013 0.0037 -0.0009 0.0075 0.0357 -0.0000
46 H :fzzz -0.0001 0.0006 0.0040 -0.0013 0.0083 0.0350 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0695 -0.0206 0.1499 0.0881 -0.0127
2 Li :s 0.2853 -0.0769 0.1616 0.3380 -0.2049
3 Li :s 55.9351 -23.0509 42.4322 -48.1742 38.8261
4 Li :s -95.7757 21.5332 -74.1908 88.4607 -62.0565
5 Li :s 6.3376 -0.9775 3.1360 -4.5658 2.9747
6 Li :pz -0.0272 0.1004 0.0751 0.0122 0.0131
7 Li :pz 1.0130 -6.0013 -12.6757 -2.6470 4.3375
8 Li :pz -0.0143 -4.9275 1.9114 1.9338 0.9836
9 Li :pz -0.0717 1.3128 -0.0445 -0.2913 -0.2810
10 Li :dxx 0.0395 0.1645 0.2320 0.1002 0.4818
11 Li :dyy 0.0395 0.1645 0.2320 0.1002 0.4818
12 Li :dzz -0.0493 -0.4446 -2.6638 -1.5671 -0.1096
13 Li :dxx -0.4039 0.0480 2.1557 0.1323 -3.0316
14 Li :dyy -0.4039 0.0480 2.1557 0.1323 -3.0316
15 Li :dzz 0.8869 0.6245 5.8324 5.3454 2.2388
16 Li :dxx 11.3131 -2.3832 9.6242 -10.6116 8.1586
17 Li :dyy 11.3131 -2.3832 9.6242 -10.6116 8.1586
18 Li :dzz 10.3139 -4.1832 11.9747 -10.2978 6.8812
19 Li :fxxz -0.0749 0.1755 0.8676 0.1960 -0.2189
20 Li :fyyz -0.0749 0.1755 0.8676 0.1960 -0.2189
21 Li :fzzz 0.0069 0.0726 -0.0019 -0.0465 -0.0128
22 Li :fxxz -0.2212 0.5026 2.0958 0.6162 -0.5215
23 Li :fyyz -0.2212 0.5026 2.0958 0.6162 -0.5215
24 Li :fzzz -0.2166 0.2344 2.2157 0.6303 -0.5560
25 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950
26 Li :g500 0.0740 0.0656 0.0385 0.0474 0.3900
27 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366
28 Li :g500 0.0370 0.0328 0.0192 0.0237 0.1950
29 Li :g500 -0.0076 -0.0380 -0.4188 -0.4020 0.0366
30 Li :g500 -0.0328 -0.1002 -0.5500 -0.4598 -0.1304
31 H :s 0.0144 0.2866 -0.1978 0.2429 0.2447
32 H :s 0.0162 -0.1505 -0.1842 -0.1143 0.0123
33 H :s -1.4284 3.5644 15.0312 4.4146 -3.5847
34 H :s 1.8740 9.6942 -21.3388 -10.4019 0.5368
35 H :pz -0.0296 -0.0944 0.2640 -0.0166 -0.0930
36 H :pz 0.1132 0.3368 -1.0567 0.0409 0.3736
37 H :pz 0.2497 -1.0721 -2.9269 -0.8281 0.7688
40 H :dzz 0.0008 -0.0015 -0.0109 0.0007 0.0042
41 H :dxx 0.0088 -0.0300 -0.0894 -0.0235 0.0203
42 H :dyy 0.0088 -0.0300 -0.0894 -0.0235 0.0203
43 H :dzz -0.0049 0.0238 0.0802 -0.0010 -0.0290
44 H :fxxz -0.0107 -0.0345 0.0968 -0.0041 -0.0329
45 H :fyyz -0.0107 -0.0345 0.0968 -0.0041 -0.0329
46 H :fzzz -0.0101 -0.0367 0.0923 -0.0076 -0.0335
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397
2 Li :px 0.1596 0.2528 0.0000 1.5261 0.0463 -0.0000 0.4139
3 Li :px -0.5194 -2.1485 -0.3045 -2.8164 0.1270 0.0000 0.0905
4 Li :px 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289
5 Li :dxz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877
6 Li :dxz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413
7 Li :dxz -0.1756 0.3305 -1.7763 0.0603 1.5092 -0.0000 -1.0015
8 Li :fxxx -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662
9 Li :fxyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662
10 Li :fxzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550
11 Li :fxxx 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300
12 Li :fxyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300
13 Li :fxzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871
14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336
15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336
16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183
17 H :px -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431
18 H :px 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112
19 H :px 0.0170 0.0362 -0.0918 0.0883 -0.5525 0.0000 -0.8242
21 H :dxz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250
22 H :fxxx -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294
23 H :fxyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294
24 H :fxzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276
Orbital 8 9 10
1 Li :px 0.3297 0.0376 -0.0278
2 Li :px 0.0998 -0.0272 -2.6680
3 Li :px 2.3578 0.0592 -0.0645
4 Li :px -0.6357 -0.0121 0.0121
5 Li :dxz 0.0267 3.0784 -0.8171
6 Li :dxz 0.0528 -11.6402 0.9682
7 Li :dxz 0.0203 1.4568 -0.0988
8 Li :fxxx 0.1474 0.0093 0.0041
9 Li :fxyy 0.1474 0.0093 0.0041
10 Li :fxzz 0.2624 -0.0684 -0.0467
11 Li :fxxx -0.4980 -0.0149 0.3203
12 Li :fxyy -0.4980 -0.0149 0.3203
13 Li :fxzz -0.5435 -0.0059 -0.3468
14 Li :g500 -0.0216 1.0622 -0.3305
15 Li :g500 -0.0216 1.0622 -0.3305
16 Li :g500 0.0153 1.1052 -0.2045
17 H :px 0.0802 0.1300 1.1699
18 H :px -0.2832 -0.4312 -4.3676
19 H :px -0.1642 0.1769 3.9513
20 H :dxz -0.0076 0.0025 0.0124
21 H :dxz 0.0350 -0.0431 -0.0708
22 H :fxxx 0.0289 0.0462 0.4295
23 H :fxyy 0.0289 0.0462 0.4295
24 H :fxzz 0.0327 0.0519 0.4331
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0171 -0.0674 -0.0250 0.1022 -0.0137 0.0000 0.0397
2 Li :py 0.1596 0.2528 0.0000 1.5261 0.0463 0.0000 0.4139
3 Li :py -0.5194 -2.1485 -0.3045 -2.8164 0.1270 -0.0000 0.0905
4 Li :py 1.2586 1.3089 0.1210 0.9671 -0.0351 0.0000 -0.0289
5 Li :dyz -0.0868 0.0937 -0.8088 0.0397 1.5705 -0.0000 -0.9877
6 Li :dyz 0.3556 -0.4788 3.6501 -0.4625 -7.0751 0.0000 4.9413
7 Li :dyz -0.1756 0.3305 -1.7763 0.0603 1.5092 0.0000 -1.0015
8 Li :fxxy -0.0078 -0.0259 0.0028 -0.0647 0.0471 -0.2477 0.0662
9 Li :fyyy -0.0078 -0.0259 0.0028 -0.0647 0.0471 0.0826 0.0662
10 Li :fyzz -0.0151 -0.0389 -0.0258 -0.1154 -0.0991 -0.0000 -0.1550
11 Li :fxxy 0.0255 0.0729 -0.0138 0.2067 -0.1554 0.7902 -0.2300
12 Li :fyyy 0.0255 0.0729 -0.0138 0.2067 -0.1554 -0.2634 -0.2300
13 Li :fyzz 0.0281 0.0621 0.0832 0.2416 0.5621 0.0000 0.6871
14 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 -0.0202 -0.3336
15 Li :g500 -0.0275 0.0375 -0.2750 0.0323 0.5579 0.0067 -0.3336
16 Li :g500 -0.0298 0.0316 -0.2743 0.0189 0.5749 -0.0000 -0.3183
17 H :py -0.0059 -0.0051 -0.0508 -0.0314 -0.1862 -0.0000 -0.3431
18 H :py 0.0241 0.0111 0.1775 0.1289 0.6966 0.0000 1.3112
19 H :py 0.0170 0.0362 -0.0918 0.0883 -0.5525 -0.0000 -0.8242
21 H :dyz -0.0024 -0.0059 0.0010 -0.0205 -0.0326 -0.0000 -0.0250
22 H :fxxy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 0.0019 -0.1294
23 H :fyyy -0.0024 -0.0015 -0.0187 -0.0123 -0.0683 -0.0006 -0.1294
24 H :fyzz -0.0026 -0.0021 -0.0193 -0.0136 -0.0667 -0.0000 -0.1276
Orbital 8 9 10
1 Li :py 0.3297 0.0376 -0.0278
2 Li :py 0.0998 -0.0272 -2.6680
3 Li :py 2.3578 0.0592 -0.0645
4 Li :py -0.6357 -0.0121 0.0121
5 Li :dyz 0.0267 3.0784 -0.8171
6 Li :dyz 0.0528 -11.6402 0.9682
7 Li :dyz 0.0203 1.4568 -0.0988
8 Li :fxxy 0.1474 0.0093 0.0041
9 Li :fyyy 0.1474 0.0093 0.0041
10 Li :fyzz 0.2624 -0.0684 -0.0467
11 Li :fxxy -0.4980 -0.0149 0.3203
12 Li :fyyy -0.4980 -0.0149 0.3203
13 Li :fyzz -0.5435 -0.0059 -0.3468
14 Li :g500 -0.0216 1.0622 -0.3305
15 Li :g500 -0.0216 1.0622 -0.3305
16 Li :g500 0.0153 1.1052 -0.2045
17 H :py 0.0802 0.1300 1.1699
18 H :py -0.2832 -0.4312 -4.3676
19 H :py -0.1642 0.1769 3.9513
20 H :dyz -0.0076 0.0025 0.0124
21 H :dyz 0.0350 -0.0431 -0.0708
22 H :fxxy 0.0289 0.0462 0.4295
23 H :fyyy 0.0289 0.0462 0.4295
24 H :fyzz 0.0327 0.0519 0.4331
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8214 -1.6659 -0.8825 3.0824 0.0031 0.0000 0.2787
2 Li :dxy 3.6849 7.7182 4.0768 -11.4923 0.2196 -0.0000 -0.8630
3 Li :dxy -1.8219 -1.6310 -0.7925 1.4360 -0.0279 0.0000 0.0910
4 Li :fxyz -0.0282 0.1853 -0.4003 -0.1427 -0.0512 0.0000 1.6581
5 Li :fxyz 0.0818 -0.6280 1.1405 0.0812 0.1226 -0.0000 -1.0337
6 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 0.2887 0.0687
7 Li :g500 -0.2803 -0.5847 -0.2992 1.0740 -0.1365 -0.2887 0.0687
8 Li :g500 -0.2814 -0.5645 -0.3497 1.0814 0.6827 0.0000 0.1792
9 H :dxy -0.0007 0.0019 -0.0053 0.0017 0.0300 0.0000 0.0188
10 H :dxy 0.0028 -0.0164 0.0459 0.0005 -0.2080 0.0000 -0.1264
11 H :fxyz 0.0000 0.0052 -0.0082 -0.0043 0.0112 -0.0000 0.0200
Orbital 8 9 10
1 Li :dxy -0.8162 0.4971 0.1110
2 Li :dxy 9.8917 -0.3080 0.8116
3 Li :dxy -0.9544 0.0244 -0.0716
4 Li :fxyz -0.0072 0.8706 0.2570
5 Li :fxyz -0.0033 -0.2707 -0.1642
6 Li :g500 -1.0925 -0.0215 -0.1008
7 Li :g500 -1.0925 -0.0215 -0.1008
8 Li :g500 -1.1000 0.3853 -0.0798
9 H :dxy -0.0027 0.1636 -0.0795
10 H :dxy 0.0197 -1.5617 -0.1085
11 H :fxyz 0.0087 -0.0008 1.0240
Total CPU time used in SIRIUS : 1.20 seconds
Total wall time used in SIRIUS : 0.30 seconds
Date and time (Linux) : Sat Jan 18 07:31:26 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 : -7.9924916745859989
Iter. 1: Coupled cluster CC2 energy : -7.9924886507718877
Iter. 2: Coupled cluster CC2 energy : -7.9925900234561196
Iter. 3: Coupled cluster CC2 energy : -7.9925924692067518
Iter. 4: Coupled cluster CC2 energy : -7.9925899892960794
Iter. 5: Coupled cluster CC2 energy : -7.9925901664861208
Iter. 6: Coupled cluster CC2 energy : -7.9925902089079539
Iter. 7: Coupled cluster CC2 energy : -7.9925901986664378
Iter. 8: Coupled cluster CC2 energy : -7.9925902009088263
CC2 energy converged to within 0.10D-07 is -7.992590200909
Final 2-norm of the CC vector function: 3.26865793D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9313447491
Total MP2 energy: -7.9924916746
Total CC2 energy: -7.9925902009
+--------------------------------------------+
! 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 0.1552499059 4.2245648382
2 0.2426848572 6.6037908904
3 0.2592539508 7.0546588635
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.837340295001813
@@ 1 2 -7.749905343737218
@@ 1 3 -7.733336250097402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3386 %
Double Excitation Contribution : 3.6614 %
||T1||/||T2|| : 5.1295
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 | | 0.816969 |
| 1 1 | 3 2 | 47 | | -0.491087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.062101 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.085479 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.059928 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.061232 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.045259 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.039272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196304
Printed all double excitations greater than 0.038270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7297 %
Double Excitation Contribution : 4.2703 %
||T1||/||T2|| : 4.7347
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 | | 0.205743 |
| 1 1 | 2 2 | 46 | | 0.894308 |
| 1 1 | 6 2 | 50 | | -0.216177 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081148 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.058720 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.043944 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.077763 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.084288 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.061898 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.044073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.195683
Printed all double excitations greater than 0.041329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0190 %
Double Excitation Contribution : 3.9810 %
||T1||/||T2|| : 4.9111
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 | | 0.496397 |
| 1 1 | 2 2 | 46 | | -0.289259 |
| 1 1 | 3 2 | 47 | | 0.745345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.050470 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.049212 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.040671 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.042103 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062049 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.050332 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061872 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.069339 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.195979
Printed all double excitations greater than 0.039905
--------------------------
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 0.1374599053 3.7404742959
2 0.2265258310 6.1640814212
3 0.2548023580 6.9335248622
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.855130295634956
@@ 1 2 -7.766064369893258
@@ 1 3 -7.737787842870515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4851 %
Double Excitation Contribution (+/-): 0.0094 % / 0.5055 %
||T1||/||T2|| : 13.8997
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 | | 0.777233 |
| 1 1 | 3 2 | 47 | | -0.520117 |
| 1 1 | 7 2 | 51 | | -0.209458 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.017189 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026005 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.023341 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021635 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.018230 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.014410 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.017282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.199484
Printed all double excitations greater than 0.014352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2557 %
Double Excitation Contribution (+/-): 0.0045 % / 0.7399 %
||T1||/||T2|| : 11.5476
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 | | 0.852032 |
| 1 1 | 4 2 | 48 | | -0.287909 |
| 1 1 | 6 2 | 50 | | -0.220652 |
| 1 1 | 7 2 | 51 | | -0.278870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034813 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025810 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027151 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.030993 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.028169 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.021280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.199254
Printed all double excitations greater than 0.017255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8683 %
Double Excitation Contribution (+/-): 0.0065 % / 1.1252 %
||T1||/||T2|| : 9.3467
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 | | 0.596176 |
| 1 1 | 3 2 | 47 | | 0.717092 |
| 1 1 | 6 2 | 50 | | -0.243041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.052430 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.030900 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034879 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.022957 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024557 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.028108 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.024310 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021276
*******************************************************************************
--------------------------
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 0.1929348369 5.2500239754
2 0.2721718299 7.4061722345
3 0.3199349313 8.7058723385
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.799655363972446
@@ 2 2 -7.720418371009109
@@ 2 3 -7.672655269583429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6576 %
Double Excitation Contribution : 4.3424 %
||T1||/||T2|| : 4.6935
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 | | 0.741562 |
| 2 1 | 2 2 | 26 | | -0.581189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063050 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.043517 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.051868 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064535 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059716 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047466 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048237 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5956 %
Double Excitation Contribution : 4.4044 %
||T1||/||T2|| : 4.6588
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 | | 0.625786 |
| 2 1 | 2 2 | 26 | | 0.696013 |
| 2 1 | 4 2 | 28 | | -0.267377 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057613 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.052718 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059037 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060699 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046949 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051970 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.051046 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054157 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055313 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9050 %
Double Excitation Contribution : 4.0950 %
||T1||/||T2|| : 4.8394
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 | | 0.948749 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060406 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.056731 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.051918 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.074189 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.085471 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062519 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.050617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040472
*******************************************************************************
--------------------------
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 0.1715025881 4.6668228187
2 0.2643386825 7.1930214500
3 0.3100327080 8.4364191363
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.821087612774876
@@ 2 2 -7.728251518447583
@@ 2 3 -7.682557492862647
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4614 %
Double Excitation Contribution (+/-): 0.0070 % / 0.5316 %
||T1||/||T2|| : 13.5889
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 | | 0.637197 |
| 2 1 | 2 2 | 26 | | -0.631185 |
| 2 1 | 3 2 | 27 | | -0.308233 |
| 2 1 | 4 2 | 28 | | 0.266411 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.018856 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015245 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.016440 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021033 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.022494 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018130 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015576 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9395 %
Double Excitation Contribution (+/-): 0.0057 % / 1.0548 %
||T1||/||T2|| : 9.6589
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 | | 0.756517 |
| 2 1 | 2 2 | 26 | | 0.532728 |
| 2 1 | 4 2 | 28 | | -0.278239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032860 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.025404 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029221 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035119 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037228 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.0057 % / 0.8457 %
||T1||/||T2|| : 10.7914
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 | | -0.398370 |
| 2 1 | 3 2 | 27 | | 0.887329 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019524 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019853 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030785 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.020005 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.026251 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029926 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029609 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.027134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018454
*******************************************************************************
--------------------------
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 0.1929348369 5.2500239754
2 0.2721718299 7.4061722345
3 0.3199349313 8.7058723385
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.799655363972438
@@ 3 2 -7.720418371009110
@@ 3 3 -7.672655269583438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6576 %
Double Excitation Contribution : 4.3424 %
||T1||/||T2|| : 4.6935
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 | | 0.741562 |
| 3 1 | 2 2 | 26 | | -0.581189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063050 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.043517 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.051868 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064535 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059716 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.047466 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.048237 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.047261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.195609
Printed all double excitations greater than 0.041677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5956 %
Double Excitation Contribution : 4.4044 %
||T1||/||T2|| : 4.6588
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 | | 0.625786 |
| 3 1 | 2 2 | 26 | | 0.696013 |
| 3 1 | 4 2 | 28 | | -0.267377 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.057613 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | -0.052718 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.059037 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060699 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.046949 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.051970 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.051046 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054157 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.055313 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.042844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195546
Printed all double excitations greater than 0.041973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9050 %
Double Excitation Contribution : 4.0950 %
||T1||/||T2|| : 4.8394
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 | | 0.948749 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060406 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.056731 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.051918 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.074189 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.085471 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.062519 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.050617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040472
*******************************************************************************
--------------------------
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 0.1715025881 4.6668228187
2 0.2643386825 7.1930214500
3 0.3100327080 8.4364191363
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.821087612774875
@@ 3 2 -7.728251518447586
@@ 3 3 -7.682557492862654
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4614 %
Double Excitation Contribution (+/-): 0.0070 % / 0.5316 %
||T1||/||T2|| : 13.5889
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 | | 0.637197 |
| 3 1 | 2 2 | 26 | | -0.631185 |
| 3 1 | 3 2 | 27 | | -0.308233 |
| 3 1 | 4 2 | 28 | | 0.266411 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.018856 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015245 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.016440 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.021033 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.022494 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018130 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.015576 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.016669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9395 %
Double Excitation Contribution (+/-): 0.0057 % / 1.0548 %
||T1||/||T2|| : 9.6589
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 | | 0.756517 |
| 3 1 | 2 2 | 26 | | 0.532728 |
| 3 1 | 4 2 | 28 | | -0.278239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032860 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.025404 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.029221 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.035119 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037228 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.028890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1486 %
Double Excitation Contribution (+/-): 0.0057 % / 0.8457 %
||T1||/||T2|| : 10.7914
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 | | -0.398370 |
| 3 1 | 3 2 | 27 | | 0.887329 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019524 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.019853 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030785 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | 0.020005 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.026251 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.029926 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029609 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.027134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199147
Printed all double excitations greater than 0.018454
*******************************************************************************
--------------------------
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 0.3169241047 8.6239435776
2 0.5763442896 15.6831259022
3 0.5992363379 16.3060502234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.675666096236021
@@ 4 2 -7.416245911282994
@@ 4 3 -7.393353863000599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6216 %
Double Excitation Contribution : 4.3784 %
||T1||/||T2|| : 4.6733
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 | | 0.966801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.075710 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.054949 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.063293 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.082860 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.076022 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.062168 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043881 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.044584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1900 %
Double Excitation Contribution : 4.8100 %
||T1||/||T2|| : 4.4486
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 | | 0.799428 |
| 4 1 | 3 2 | 14 | | 0.533113 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044367 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.057434 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.051501 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.059656 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056681 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.044314 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | 3414 | 0.043932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7489 %
Double Excitation Contribution : 4.2511 %
||T1||/||T2|| : 4.7459
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 | | -0.550068 |
| 4 1 | 3 2 | 14 | | 0.805242 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.044925 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.041973 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.041442 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046090 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.055548 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059279 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.046808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041236
*******************************************************************************
--------------------------
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 0.3177667301 8.6468725809
2 0.5759165252 15.6714858398
3 0.5981981221 16.2777989343
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.674823470843649
@@ 4 2 -7.416673675719831
@@ 4 3 -7.394392078801366
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1070 %
Double Excitation Contribution (+/-): 0.0053 % / 0.8877 %
||T1||/||T2|| : 10.5348
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 | | 0.983218 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033729 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.025633 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.029052 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.036211 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037924 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.030043 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.022156 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.022133 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.020176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199105
Printed all double excitations greater than 0.018900
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2100 %
Double Excitation Contribution (+/-): 0.0060 % / 0.7840 %
||T1||/||T2|| : 11.2064
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 | | -0.750922 |
| 4 1 | 3 2 | 14 | | -0.629702 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024345 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.020847 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.026321 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.024927 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.020049 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018261 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.018449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199208
Printed all double excitations greater than 0.017776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1984 %
Double Excitation Contribution (+/-): 0.0060 % / 0.7956 %
||T1||/||T2|| : 11.1246
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 | | -0.640261 |
| 4 1 | 3 2 | 14 | | 0.758729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.022674 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.019531 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024415 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.023508 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.018762 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.021971 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.019311 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.022875 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.023967 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.020513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199197
Printed all double excitations greater than 0.017906
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 : -7.9925902009088263
Iter. 1: Coupled cluster CCSD energy : -8.0011779317929950
Iter. 2: Coupled cluster CCSD energy : -8.0043976015922400
Iter. 3: Coupled cluster CCSD energy : -8.0043836359435243
Iter. 4: Coupled cluster CCSD energy : -8.0043558107712922
Iter. 5: Coupled cluster CCSD energy : -8.0043802134020137
Iter. 6: Coupled cluster CCSD energy : -8.0043870734205473
Iter. 7: Coupled cluster CCSD energy : -8.0043858091468039
Iter. 8: Coupled cluster CCSD energy : -8.0043860165084322
Iter. 9: Coupled cluster CCSD energy : -8.0043860112722065
CCSD energy converged to within 0.10D-07 is -8.004386011272
Final 2-norm of the CC vector function: 9.47395166D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9313447491
Total RSTAR energy: -7.9925902009
Total CCSD energy: -8.0043860113
+--------------------------------------------+
! 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 0.1470280830 4.0008376571
2 0.2359693330 6.4210521824
3 0.2540501103 6.9130551592
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.857357928236367
@@ 1 2 -7.768416678256857
@@ 1 3 -7.750335901001535
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9276 %
Double Excitation Contribution : 8.0724 %
||T1||/||T2|| : 3.3746
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 | | 0.792640 |
| 1 1 | 3 2 | 47 | | -0.486306 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073736 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113537 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082579 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097713 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.064826 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.068476 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.058999 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.062746 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.058197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.191758
Printed all double excitations greater than 0.056824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7456 %
Double Excitation Contribution : 8.2544 %
||T1||/||T2|| : 3.3339
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 | | 0.882438 |
| 1 1 | 6 2 | 50 | | -0.215143 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095132 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061212 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.067960 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.099234 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119576 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.088844 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060712 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.078529 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191568
Printed all double excitations greater than 0.057461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6980 %
Double Excitation Contribution : 7.3020 %
||T1||/||T2|| : 3.5630
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 | | 0.510872 |
| 1 1 | 2 2 | 46 | | -0.243974 |
| 1 1 | 3 2 | 47 | | 0.727840 |
| 1 1 | 7 2 | 51 | | 0.194004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.054632 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.068863 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.063691 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075425 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.101209 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063129 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061037 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | 0.057905 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.192560
Printed all double excitations greater than 0.054044
--------------------------
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 0.1342287490 3.6525500615
2 0.2221961951 6.0462660342
3 0.2501969081 6.8082041941
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.870157262257354
@@ 1 2 -7.782189816195674
@@ 1 3 -7.754189103185153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8238 %
Double Excitation Contribution (+/-): 0.0119 % / 1.1643 %
||T1||/||T2|| : 9.1661
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 | | 0.781513 |
| 1 1 | 3 2 | 47 | | -0.520221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022549 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034140 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035948 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032317 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027379 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026160 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3973 %
Double Excitation Contribution (+/-): 0.0046 % / 1.5981 %
||T1||/||T2|| : 7.8354
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 | | 0.860609 |
| 1 1 | 4 2 | 48 | | -0.281562 |
| 1 1 | 6 2 | 50 | | -0.223434 |
| 1 1 | 7 2 | 51 | | -0.271842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.042962 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.038594 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034143 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045190 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038067 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029486 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036336 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026516 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.029908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.198391
Printed all double excitations greater than 0.025320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9898 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0032 %
||T1||/||T2|| : 6.9819
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 | | 0.592768 |
| 1 1 | 3 2 | 47 | | 0.715771 |
| 1 1 | 6 2 | 50 | | -0.239096 |
| 1 1 | 7 2 | 51 | | 0.200223 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060440 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034096 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.047836 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030416 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029238 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.033820 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033554 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197980
Printed all double excitations greater than 0.028356
*******************************************************************************
--------------------------
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 0.1848381927 5.0297030774
2 0.2664281679 7.2498792408
3 0.3119381010 8.4882675150
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.819547818604574
@@ 2 2 -7.737957843383625
@@ 2 3 -7.692447910312147
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3876 %
Double Excitation Contribution : 8.6124 %
||T1||/||T2|| : 3.2575
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 | | 0.713226 |
| 2 1 | 2 2 | 26 | | -0.576699 |
| 2 1 | 3 2 | 27 | | -0.198698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071671 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066865 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076126 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087491 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065318 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059256 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061950 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064050 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.067362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0122 %
Double Excitation Contribution : 7.9878 %
||T1||/||T2|| : 3.3940
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 | | 0.630124 |
| 2 1 | 2 2 | 26 | | 0.666621 |
| 2 1 | 4 2 | 28 | | -0.264682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059426 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065317 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081740 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064123 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058309 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064074 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064060 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068050 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078517 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057880 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7004 %
Double Excitation Contribution : 8.2996 %
||T1||/||T2|| : 3.3240
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 | | 0.922939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083172 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067768 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079278 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096993 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123286 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090492 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065835 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086124 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060614 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.068861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191521
Printed all double excitations greater than 0.057618
*******************************************************************************
--------------------------
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 0.1663360312 4.5262336532
2 0.2595651710 7.0631275969
3 0.3031331174 8.2486717231
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838049980062565
@@ 2 2 -7.744820840225993
@@ 2 3 -7.701252893919004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.0089 % / 1.4769 %
||T1||/||T2|| : 8.1426
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 | | 0.639359 |
| 2 1 | 2 2 | 26 | | -0.629274 |
| 2 1 | 3 2 | 27 | | -0.301027 |
| 2 1 | 4 2 | 28 | | 0.260747 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027423 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.025876 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029920 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035888 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027416 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026581 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0063 % / 1.9610 %
||T1||/||T2|| : 7.0591
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 | | 0.746344 |
| 2 1 | 2 2 | 26 | | 0.540379 |
| 2 1 | 4 2 | 28 | | -0.283715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036158 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035196 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039681 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049377 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038036 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029222 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034760 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.028929 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0664 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9276 %
||T1||/||T2|| : 7.1215
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 | | -0.375016 |
| 2 1 | 3 2 | 27 | | 0.890897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042578 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039663 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041701 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.049617 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040107 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031410 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034939 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027811
*******************************************************************************
--------------------------
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 0.1848381927 5.0297030774
2 0.2664281679 7.2498792408
3 0.3119381010 8.4882675149
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.819547818604574
@@ 3 2 -7.737957843383627
@@ 3 3 -7.692447910312152
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3876 %
Double Excitation Contribution : 8.6124 %
||T1||/||T2|| : 3.2575
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 | | 0.713226 |
| 3 1 | 2 2 | 26 | | -0.576699 |
| 3 1 | 3 2 | 27 | | -0.198698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071671 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.066865 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076126 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087491 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065318 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059256 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.061950 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064050 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.067362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0122 %
Double Excitation Contribution : 7.9878 %
||T1||/||T2|| : 3.3940
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 | | 0.630124 |
| 3 1 | 2 2 | 26 | | 0.666621 |
| 3 1 | 4 2 | 28 | | -0.264682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059426 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065317 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.081740 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064123 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058309 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064074 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.064060 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068050 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078517 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.057880 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.191846
Printed all double excitations greater than 0.056526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7004 %
Double Excitation Contribution : 8.2996 %
||T1||/||T2|| : 3.3240
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 | | 0.922939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083172 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.067768 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079278 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.096993 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123286 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090492 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.065835 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086124 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060614 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.068861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191521
Printed all double excitations greater than 0.057618
*******************************************************************************
--------------------------
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 0.1663360312 4.5262336532
2 0.2595651710 7.0631275969
3 0.3031331174 8.2486717231
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838049980062565
@@ 3 2 -7.744820840225997
@@ 3 3 -7.701252893919007
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5142 %
Double Excitation Contribution (+/-): 0.0089 % / 1.4769 %
||T1||/||T2|| : 8.1426
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 | | 0.639359 |
| 3 1 | 2 2 | 26 | | -0.629274 |
| 3 1 | 3 2 | 27 | | -0.301027 |
| 3 1 | 4 2 | 28 | | 0.260747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027423 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.025876 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029920 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.035888 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027416 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026581 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.030974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0327 %
Double Excitation Contribution (+/-): 0.0063 % / 1.9610 %
||T1||/||T2|| : 7.0591
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 | | 0.746344 |
| 3 1 | 2 2 | 26 | | 0.540379 |
| 3 1 | 4 2 | 28 | | -0.283715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036158 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035196 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.039681 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049377 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038036 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029222 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034760 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.028929 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198023
Printed all double excitations greater than 0.028052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0664 %
Double Excitation Contribution (+/-): 0.0061 % / 1.9276 %
||T1||/||T2|| : 7.1215
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 | | -0.375016 |
| 3 1 | 3 2 | 27 | | 0.890897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042578 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039663 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.041701 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.049617 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040107 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031410 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034939 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198057
Printed all double excitations greater than 0.027811
*******************************************************************************
--------------------------
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 0.3101085496 8.4384828906
2 0.5577831567 15.1780517829
3 0.5868849910 15.9699529774
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694277461649772
@@ 4 2 -7.446602854570071
@@ 4 3 -7.417501020261763
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7501 %
Double Excitation Contribution : 8.2499 %
||T1||/||T2|| : 3.3349
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 | | 0.946354 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.090167 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.063699 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084637 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.097979 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.115296 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.087600 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072917 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079352 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.191573
Printed all double excitations greater than 0.057445
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.2859 %
Double Excitation Contribution : 28.7141 %
||T1||/||T2|| : 1.5756
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 | | 0.552966 |
| 4 1 | 3 2 | 14 | | 0.613331 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.124439 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.124439 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.176297 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.133078 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.111471 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.133078 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.111471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8968
Printed all single excitations greater than 0.168862
Printed all double excitations greater than 0.107171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.0503 %
Double Excitation Contribution : 14.9497 %
||T1||/||T2|| : 2.3852
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 | | -0.772433 |
| 4 1 | 3 2 | 14 | | 0.499754 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.079794 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.080960 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.080960 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080275 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.084746 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.093863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.184445
Printed all double excitations greater than 0.077330
*******************************************************************************
--------------------------
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 0.3099147247 8.4332086466
2 0.5680198826 15.4566072652
3 0.5895124716 16.0414503614
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694471286555311
@@ 4 2 -7.436366128638676
@@ 4 3 -7.414873539668679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9519 %
Double Excitation Contribution (+/-): 0.0056 % / 2.0425 %
||T1||/||T2|| : 6.9155
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 | | 0.977083 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.045789 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032389 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043166 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049407 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059169 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.044841 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037576 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040656 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029388 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197941
Printed all double excitations greater than 0.028623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4566 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0557 %
Double Excitation Contribution (+/-): 0.0068 % / 1.9375 %
||T1||/||T2|| : 7.1015
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 | | -0.752667 |
| 4 1 | 3 2 | 14 | | -0.617788 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.034782 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.032586 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037425 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042295 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031448 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029700 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029682 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.028838 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198046
Printed all double excitations greater than 0.027888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0415 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9495 %
Double Excitation Contribution (+/-): 0.0065 % / 2.0440 %
||T1||/||T2|| : 6.9114
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 | | -0.627725 |
| 4 1 | 3 2 | 14 | | 0.760726 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029540 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032443 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036828 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034401 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032270 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036022 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044130 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033703 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.197939
Printed all double excitations greater than 0.028639
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 : -8.0043860112722065
Iter. 1: Coupled cluster CC3 energy : -8.0045413773529344
Iter. 2: Coupled cluster CC3 energy : -8.0045666795926316
Iter. 3: Coupled cluster CC3 energy : -8.0045751097005429
Iter. 4: Coupled cluster CC3 energy : -8.0045766852840696
Iter. 5: Coupled cluster CC3 energy : -8.0045766978158426
Iter. 6: Coupled cluster CC3 energy : -8.0045765922999887
Iter. 7: Coupled cluster CC3 energy : -8.0045765980976142
CC3 energy converged to within 0.10D-07 is -8.004576598098
Final 2-norm of the CC vector function: 1.77896324D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.9313447491
Total RSTAR energy: -8.0043860113
Total CC3 energy: -8.0045765981
+--------------------------------------------+
! 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= 0.254050
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466736180 3.9911921717
2 0.2357952428 6.4163149458
3 0.2538790257 6.9083997114
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.857902980139231
@@ 1 2 -7.768781355332137
@@ 1 3 -7.750697572390136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
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 | | 0.791252 |
| 1 1 | 3 2 | 47 | | -0.486140 |
| 1 1 | 6 2 | 50 | | 0.191610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6064 %
Double Excitation Contribution : 8.3936 %
||T1||/||T2|| : 3.3036
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 | | 0.881841 |
| 1 1 | 6 2 | 50 | | -0.215102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096424 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061730 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069043 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.100104 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.120721 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089313 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061294 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.079086 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5552 %
Double Excitation Contribution : 7.4448 %
||T1||/||T2|| : 3.5259
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 | | 0.511815 |
| 1 1 | 2 2 | 46 | | -0.242636 |
| 1 1 | 3 2 | 47 | | 0.726689 |
| 1 1 | 7 2 | 51 | | 0.193855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.055067 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069615 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.064771 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076241 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.102537 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063428 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061871 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | 0.058445 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054570
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= 0.253879
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146674 3.991192
2 0.235795 6.416315
3 0.253879 6.908400
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 -7.750697567193571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
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 | | 0.791252 |
| 1 1 | 3 2 | 47 | | -0.486140 |
| 1 1 | 6 2 | 50 | | 0.191610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6064 %
Double Excitation Contribution : 8.3936 %
||T1||/||T2|| : 3.3036
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 | | 0.881841 |
| 1 1 | 6 2 | 50 | | -0.215102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096424 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061730 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069043 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.100104 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.120721 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089313 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061294 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.079086 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5552 %
Double Excitation Contribution : 7.4448 %
||T1||/||T2|| : 3.5259
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 | | 0.511815 |
| 1 1 | 2 2 | 46 | | -0.242637 |
| 1 1 | 3 2 | 47 | | 0.726689 |
| 1 1 | 7 2 | 51 | | 0.193855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.055067 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.069615 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.064771 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.076241 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.102537 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.063428 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.061871 |
| 1 1 1 1 | 12 3 2 2 | 56 47 | 1587 | 0.058445 |
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | 0.056440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054570
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= 0.235795
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146675 3.991225
2 0.235796 6.416332
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -7.768780725538682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
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 | | 0.791251 |
| 1 1 | 3 2 | 47 | | -0.486140 |
| 1 1 | 6 2 | 50 | | 0.191610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6064 %
Double Excitation Contribution : 8.3936 %
||T1||/||T2|| : 3.3036
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 | | 0.881841 |
| 1 1 | 6 2 | 50 | | -0.215102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096424 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | -0.061730 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.069043 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.100104 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.120721 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.089313 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.061294 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.079086 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.062602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191422
Printed all double excitations greater than 0.057943
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146681 3.991381
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 -7.857896029562249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6978 %
Double Excitation Contribution : 8.3022 %
||T1||/||T2|| : 3.3234
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 | | 0.791251 |
| 1 1 | 3 2 | 47 | | -0.486140 |
| 1 1 | 6 2 | 50 | | 0.191610 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.075053 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.115753 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083578 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099172 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.065087 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.069491 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | 1585 | 0.059615 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.063246 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059367 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.191518
Printed all double excitations greater than 0.057627
--------------------------
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= 0.250197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1342169111 3.6522279355
2 0.2221173274 6.0441199345
3 0.2500725718 6.8048208304
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.870359686992725
@@ 1 2 -7.782459270736440
@@ 1 3 -7.754504026342423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.0125 % / 1.1924 %
||T1||/||T2|| : 9.0549
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 | | 0.781514 |
| 1 1 | 3 2 | 47 | | -0.520204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3639 %
Double Excitation Contribution (+/-): 0.0048 % / 1.6312 %
||T1||/||T2|| : 7.7538
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 | | 0.860713 |
| 1 1 | 4 2 | 48 | | -0.281443 |
| 1 1 | 6 2 | 50 | | -0.223461 |
| 1 1 | 7 2 | 51 | | -0.271729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043633 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039291 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034445 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045743 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038248 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029830 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036646 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026559 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9475 %
Double Excitation Contribution (+/-): 0.0074 % / 2.0450 %
||T1||/||T2|| : 6.9081
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 | | 0.592651 |
| 1 1 | 3 2 | 47 | | 0.715694 |
| 1 1 | 6 2 | 50 | | -0.238733 |
| 1 1 | 7 2 | 51 | | 0.200637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061438 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034351 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.048425 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030520 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029513 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034249 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033898 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028653
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= 0.250073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134217 3.652228
2 0.222117 6.044120
3 0.250073 6.804821
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 -7.754504029808538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.0125 % / 1.1924 %
||T1||/||T2|| : 9.0549
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 | | 0.781514 |
| 1 1 | 3 2 | 47 | | -0.520204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3639 %
Double Excitation Contribution (+/-): 0.0048 % / 1.6312 %
||T1||/||T2|| : 7.7538
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 | | 0.860713 |
| 1 1 | 4 2 | 48 | | -0.281443 |
| 1 1 | 6 2 | 50 | | -0.223461 |
| 1 1 | 7 2 | 51 | | -0.271729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043633 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039291 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034445 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045743 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038248 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029830 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036646 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026559 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025582
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9475 %
Double Excitation Contribution (+/-): 0.0074 % / 2.0450 %
||T1||/||T2|| : 6.9081
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 | | 0.592651 |
| 1 1 | 3 2 | 47 | | 0.715694 |
| 1 1 | 6 2 | 50 | | -0.238733 |
| 1 1 | 7 2 | 51 | | 0.200637 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061438 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034351 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.048425 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.030520 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029513 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034249 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.033898 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.031975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028653
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= 0.222117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134216 3.652201
2 0.222117 6.044106
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 -7.782459766590064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.0125 % / 1.1924 %
||T1||/||T2|| : 9.0549
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 | | 0.781514 |
| 1 1 | 3 2 | 47 | | -0.520204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3639 %
Double Excitation Contribution (+/-): 0.0048 % / 1.6312 %
||T1||/||T2|| : 7.7538
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 | | 0.860713 |
| 1 1 | 4 2 | 48 | | -0.281444 |
| 1 1 | 6 2 | 50 | | -0.223461 |
| 1 1 | 7 2 | 51 | | -0.271729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043633 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039291 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034445 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045743 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.038248 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029830 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.036646 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026559 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025582
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134216
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134213 3.652121
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.870363632917125
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7951 %
Double Excitation Contribution (+/-): 0.0125 % / 1.1924 %
||T1||/||T2|| : 9.0549
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 | | 0.781514 |
| 1 1 | 3 2 | 47 | | -0.520204 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | -0.022936 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034665 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036353 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032678 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.027692 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.026327 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.029953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.198791
Printed all double excitations greater than 0.021954
*******************************************************************************
--------------------------
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= 0.311938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1845885512 5.0229099873
2 0.2662538930 7.2451369791
3 0.3117829716 8.4840462315
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.819988046903590
@@ 2 2 -7.738322705125478
@@ 2 3 -7.692793626456371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711955 |
| 2 1 | 2 2 | 26 | | -0.576548 |
| 2 1 | 3 2 | 27 | | -0.198793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8533 %
Double Excitation Contribution : 8.1467 %
||T1||/||T2|| : 3.3578
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 | | 0.630359 |
| 2 1 | 2 2 | 26 | | 0.665262 |
| 2 1 | 4 2 | 28 | | -0.264570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5564 %
Double Excitation Contribution : 8.4436 %
||T1||/||T2|| : 3.2929
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 | | 0.922142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191370
Printed all double excitations greater than 0.058116
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= 0.311783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184589 5.022910
2 0.266254 7.245137
3 0.311783 8.484046
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 -7.692793620675238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711955 |
| 2 1 | 2 2 | 26 | | -0.576548 |
| 2 1 | 3 2 | 27 | | -0.198793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8533 %
Double Excitation Contribution : 8.1467 %
||T1||/||T2|| : 3.3578
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 | | 0.630359 |
| 2 1 | 2 2 | 26 | | 0.665262 |
| 2 1 | 4 2 | 28 | | -0.264570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5564 %
Double Excitation Contribution : 8.4436 %
||T1||/||T2|| : 3.2929
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 | | 0.922142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191370
Printed all double excitations greater than 0.058116
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= 0.266254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184591 5.022981
2 0.266256 7.245190
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.738320766606487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711961 |
| 2 1 | 2 2 | 26 | | -0.576542 |
| 2 1 | 3 2 | 27 | | -0.198792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8533 %
Double Excitation Contribution : 8.1467 %
||T1||/||T2|| : 3.3578
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 | | 0.630353 |
| 2 1 | 2 2 | 26 | | 0.665267 |
| 2 1 | 4 2 | 28 | | -0.264572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060293 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065896 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082608 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064517 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058776 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068702 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 |
| 2 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184596 5.023105
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.819980884807930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711961 |
| 2 1 | 2 2 | 26 | | -0.576542 |
| 2 1 | 3 2 | 27 | | -0.198792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
*******************************************************************************
--------------------------
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= 0.303133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1662452793 4.5237641682
2 0.2594407894 7.0597429990
3 0.3030164342 8.2454966132
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.838331318796325
@@ 2 2 -7.745135808738935
@@ 2 3 -7.701560163887605
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639251 |
| 2 1 | 2 2 | 26 | | -0.629186 |
| 2 1 | 3 2 | 27 | | -0.300841 |
| 2 1 | 4 2 | 28 | | 0.260789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9930 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0003 %
||T1||/||T2|| : 6.9876
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 | | 0.746132 |
| 2 1 | 2 2 | 26 | | 0.540438 |
| 2 1 | 4 2 | 28 | | -0.283764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0254 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9682 %
||T1||/||T2|| : 7.0458
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 | | -0.374279 |
| 2 1 | 3 2 | 27 | | 0.890973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028104
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= 0.303016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166245 4.523764
2 0.259441 7.059743
3 0.303016 8.245497
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 -7.701560166730544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639251 |
| 2 1 | 2 2 | 26 | | -0.629186 |
| 2 1 | 3 2 | 27 | | -0.300841 |
| 2 1 | 4 2 | 28 | | 0.260789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9930 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0003 %
||T1||/||T2|| : 6.9876
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 | | 0.746132 |
| 2 1 | 2 2 | 26 | | 0.540438 |
| 2 1 | 4 2 | 28 | | -0.283764 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0254 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9682 %
||T1||/||T2|| : 7.0458
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 | | -0.374279 |
| 2 1 | 3 2 | 27 | | 0.890973 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028104
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= 0.259441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166245 4.523744
2 0.259440 7.059717
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 -7.745136751482690
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639253 |
| 2 1 | 2 2 | 26 | | -0.629184 |
| 2 1 | 3 2 | 27 | | -0.300840 |
| 2 1 | 4 2 | 28 | | 0.260788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9930 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0003 %
||T1||/||T2|| : 6.9876
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 | | 0.746130 |
| 2 1 | 2 2 | 26 | | 0.540440 |
| 2 1 | 4 2 | 28 | | -0.283765 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166243 4.523704
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 -7.838333533126106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639253 |
| 2 1 | 2 2 | 26 | | -0.629184 |
| 2 1 | 3 2 | 27 | | -0.300840 |
| 2 1 | 4 2 | 28 | | 0.260788 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
*******************************************************************************
--------------------------
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= 0.311938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1845885512 5.0229099873
2 0.2662538930 7.2451369791
3 0.3117829716 8.4840462315
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.819988046903590
@@ 3 2 -7.738322705125480
@@ 3 3 -7.692793626456376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711955 |
| 3 1 | 2 2 | 26 | | -0.576548 |
| 3 1 | 3 2 | 27 | | -0.198793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8533 %
Double Excitation Contribution : 8.1467 %
||T1||/||T2|| : 3.3578
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 | | 0.630359 |
| 3 1 | 2 2 | 26 | | 0.665262 |
| 3 1 | 4 2 | 28 | | -0.264570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5564 %
Double Excitation Contribution : 8.4436 %
||T1||/||T2|| : 3.2929
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 | | 0.922142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191370
Printed all double excitations greater than 0.058116
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= 0.311783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184589 5.022910
2 0.266254 7.245137
3 0.311783 8.484046
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 -7.692793620675241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711955 |
| 3 1 | 2 2 | 26 | | -0.576548 |
| 3 1 | 3 2 | 27 | | -0.198793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088381 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065572 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8533 %
Double Excitation Contribution : 8.1467 %
||T1||/||T2|| : 3.3578
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 | | 0.630359 |
| 3 1 | 2 2 | 26 | | 0.665262 |
| 3 1 | 4 2 | 28 | | -0.264570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060294 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065897 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082609 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064518 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058777 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068701 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5564 %
Double Excitation Contribution : 8.4436 %
||T1||/||T2|| : 3.2929
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 | | 0.922142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084436 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | -0.068398 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080486 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.097822 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.124484 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.090925 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066472 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.086715 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.060707 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.069148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.191370
Printed all double excitations greater than 0.058116
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= 0.266254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184591 5.022981
2 0.266256 7.245190
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.738320766606487
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711961 |
| 3 1 | 2 2 | 26 | | -0.576542 |
| 3 1 | 3 2 | 27 | | -0.198792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8533 %
Double Excitation Contribution : 8.1467 %
||T1||/||T2|| : 3.3578
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 | | 0.630353 |
| 3 1 | 2 2 | 26 | | 0.665267 |
| 3 1 | 4 2 | 28 | | -0.264572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060293 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065896 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082608 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.064517 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058776 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.065198 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.065140 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068702 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.079345 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.058088 |
| 3 1 1 1 | 22 3 2 2 | 46 47 | 2254 | 0.057844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.191680
Printed all double excitations greater than 0.057085
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.184591
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.184596 5.023105
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.819980884807929
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2052 %
Double Excitation Contribution : 8.7948 %
||T1||/||T2|| : 3.2203
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 | | 0.711961 |
| 3 1 | 2 2 | 26 | | -0.576542 |
| 3 1 | 3 2 | 27 | | -0.198792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072786 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.067916 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076772 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088382 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.065573 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.059636 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063128 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.064803 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.191003
Printed all double excitations greater than 0.059312
*******************************************************************************
--------------------------
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= 0.303133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1662452793 4.5237641682
2 0.2594407894 7.0597429990
3 0.3030164342 8.2454966132
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.838331318796324
@@ 3 2 -7.745135808738935
@@ 3 3 -7.701560163887607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639251 |
| 3 1 | 2 2 | 26 | | -0.629186 |
| 3 1 | 3 2 | 27 | | -0.300841 |
| 3 1 | 4 2 | 28 | | 0.260789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9930 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0003 %
||T1||/||T2|| : 6.9876
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 | | 0.746132 |
| 3 1 | 2 2 | 26 | | 0.540438 |
| 3 1 | 4 2 | 28 | | -0.283764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0254 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9682 %
||T1||/||T2|| : 7.0458
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 | | -0.374279 |
| 3 1 | 3 2 | 27 | | 0.890973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028104
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= 0.303016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166245 4.523764
2 0.259441 7.059743
3 0.303016 8.245497
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 -7.701560166730546
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639251 |
| 3 1 | 2 2 | 26 | | -0.629186 |
| 3 1 | 3 2 | 27 | | -0.300841 |
| 3 1 | 4 2 | 28 | | 0.260789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9930 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0003 %
||T1||/||T2|| : 6.9876
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 | | 0.746132 |
| 3 1 | 2 2 | 26 | | 0.540438 |
| 3 1 | 4 2 | 28 | | -0.283764 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0254 %
Double Excitation Contribution (+/-): 0.0064 % / 1.9682 %
||T1||/||T2|| : 7.0458
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 | | -0.374279 |
| 3 1 | 3 2 | 27 | | 0.890973 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043285 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040327 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.042085 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050181 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.040320 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031748 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.035221 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198016
Printed all double excitations greater than 0.028104
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= 0.259441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166245 4.523744
2 0.259440 7.059717
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 -7.745136751482692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639253 |
| 3 1 | 2 2 | 26 | | -0.629184 |
| 3 1 | 3 2 | 27 | | -0.300840 |
| 3 1 | 4 2 | 28 | | 0.260788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9930 %
Double Excitation Contribution (+/-): 0.0067 % / 2.0003 %
||T1||/||T2|| : 6.9876
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 | | 0.746130 |
| 3 1 | 2 2 | 26 | | 0.540440 |
| 3 1 | 4 2 | 28 | | -0.283765 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036723 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035747 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.040023 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049894 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.038228 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.029524 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.035026 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.029074 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.029390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028334
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.166245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.166243 4.523704
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 -7.838333533126105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4791 %
Double Excitation Contribution (+/-): 0.0093 % / 1.5116 %
||T1||/||T2|| : 8.0468
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 | | 0.639253 |
| 3 1 | 2 2 | 26 | | -0.629184 |
| 3 1 | 3 2 | 27 | | -0.300840 |
| 3 1 | 4 2 | 28 | | 0.260788 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.027918 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.026333 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030254 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036317 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.027596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | -0.024835 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.026943 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | 0.031398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.024665
*******************************************************************************
--------------------------
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= 0.586885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3099489986 8.4341412875
2 0.5557066474 15.1215470898
3 0.5861244407 15.9492573504
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694627599455525
@@ 4 2 -7.448869950721288
@@ 4 3 -7.418452157409532
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5927 %
Double Excitation Contribution : 8.4073 %
||T1||/||T2|| : 3.3007
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 | | 0.945510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091555 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064309 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085952 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098819 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116513 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088023 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073657 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079908 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191408
Printed all double excitations greater than 0.057991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0936 %
Double Excitation Contribution : 33.9064 %
||T1||/||T2|| : 1.3962
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 | | 0.521186 |
| 4 1 | 3 2 | 14 | | 0.599583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.142720 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.142721 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197987 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.146933 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.122911 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.146933 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.122911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.162596
Printed all double excitations greater than 0.116458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8981 %
Double Excitation Contribution : 17.1019 %
||T1||/||T2|| : 2.2017
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 | | -0.793688 |
| 4 1 | 3 2 | 14 | | 0.441550 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090359 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090359 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.093839 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.089080 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.089080 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085208 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088874 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.098154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.182097
Printed all double excitations greater than 0.082709
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= 0.586124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309949 8.434142
2 0.555707 15.121557
3 0.586125 15.949261
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 -7.418452015714189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5927 %
Double Excitation Contribution : 8.4073 %
||T1||/||T2|| : 3.3007
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 | | 0.945510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091555 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064309 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085952 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098819 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116513 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088023 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073657 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079908 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191408
Printed all double excitations greater than 0.057991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0938 %
Double Excitation Contribution : 33.9062 %
||T1||/||T2|| : 1.3962
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 | | 0.521191 |
| 4 1 | 3 2 | 14 | | 0.599580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.142720 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.142720 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197986 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.146933 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.122911 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.146933 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.122911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.162596
Printed all double excitations greater than 0.116458
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8979 %
Double Excitation Contribution : 17.1021 %
||T1||/||T2|| : 2.2016
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 | | -0.793685 |
| 4 1 | 3 2 | 14 | | 0.441553 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.090360 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.090360 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.093840 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.089081 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.089081 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.085208 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088874 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.098154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9438
Printed all single excitations greater than 0.182097
Printed all double excitations greater than 0.082709
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= 0.555707
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309950 8.434177
2 0.555721 15.121951
Converged root to diff. -0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.448855105063441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4342 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5927 %
Double Excitation Contribution : 8.4073 %
||T1||/||T2|| : 3.3007
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 | | 0.945510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091556 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064309 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085952 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098819 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116513 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088023 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073658 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079908 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191408
Printed all double excitations greater than 0.057991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 66.0938 %
Double Excitation Contribution : 33.9062 %
||T1||/||T2|| : 1.3962
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 | | 0.521192 |
| 4 1 | 3 2 | 14 | | 0.599581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.142720 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.142720 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.197987 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.146933 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.122911 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.146933 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.122911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8857
Printed all single excitations greater than 0.162596
Printed all double excitations greater than 0.116458
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309961 8.434465
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.694615709266365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5999 %
Double Excitation Contribution : 8.4001 %
||T1||/||T2|| : 3.3022
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 | | 0.945548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091481 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | -0.064273 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085887 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.098769 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116459 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.088003 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073625 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.079896 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.191416
Printed all double excitations greater than 0.057966
*******************************************************************************
--------------------------
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= 0.589512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3097964422 8.4299900163
2 0.5678993401 15.4533271369
3 0.5893713462 16.0376101426
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.694780155869449
@@ 4 2 -7.436677257967249
@@ 4 3 -7.415205251939687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9091 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0849 %
||T1||/||T2|| : 6.8429
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 | | 0.976874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0118 %
Double Excitation Contribution (+/-): 0.0072 % / 1.9809 %
||T1||/||T2|| : 7.0213
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 | | -0.753285 |
| 4 1 | 3 2 | 14 | | -0.616720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035443 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033201 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037876 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042855 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031684 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030086 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029919 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029075 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8996 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0935 %
||T1||/||T2|| : 6.8271
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 | | -0.626391 |
| 4 1 | 3 2 | 14 | | 0.761491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030010 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032750 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.037192 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034965 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032795 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036380 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044672 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033915 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028986
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= 0.589371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309796 8.429990
2 0.567899 15.453327
3 0.589371 16.037610
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 -7.415205255389257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9091 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0849 %
||T1||/||T2|| : 6.8429
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 | | 0.976874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0118 %
Double Excitation Contribution (+/-): 0.0072 % / 1.9809 %
||T1||/||T2|| : 7.0213
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 | | -0.753285 |
| 4 1 | 3 2 | 14 | | -0.616720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035443 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033201 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037876 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042855 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031684 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030086 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029919 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029075 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8996 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0935 %
||T1||/||T2|| : 6.8271
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 | | -0.626391 |
| 4 1 | 3 2 | 14 | | 0.761491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.030010 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032750 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.037192 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034965 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032795 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.036380 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044672 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.033915 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028986
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= 0.567899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309796 8.429973
2 0.567899 15.453314
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 -7.436677758218751
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9091 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0849 %
||T1||/||T2|| : 6.8429
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 | | 0.976874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0118 %
Double Excitation Contribution (+/-): 0.0072 % / 1.9809 %
||T1||/||T2|| : 7.0213
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 | | -0.753285 |
| 4 1 | 3 2 | 14 | | -0.616720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035443 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.033201 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.037876 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042855 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.031684 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.030086 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029919 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029075 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.034023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198002
Printed all double excitations greater than 0.028200
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.309796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.309789 8.429783
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.694787761654150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9091 %
Double Excitation Contribution (+/-): 0.0060 % / 2.0849 %
||T1||/||T2|| : 6.8429
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 | | 0.976874 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046593 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | 0.032747 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043919 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.049922 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059857 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.045107 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037998 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040980 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029446 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197898
Printed all double excitations greater than 0.028920
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.9313447491
Total MP2 energy: -7.9924916746
Total CC2 energy: -7.9925902009
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1552499 | 4.22456 | 34073.416 | 96.34 |
| ^1A1 | 2 | 0.2426849 | 6.60379 | 53263.169 | 95.73 |
| ^1A1 | 3 | 0.2592540 | 7.05466 | 56899.665 | 96.02 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1374599 | 3.74047 | 30168.962 | 99.49 |
| ^3A1 | 2 | 0.2265258 | 6.16408 | 49716.673 | 99.26 |
| ^3A1 | 3 | 0.2548024 | 6.93352 | 55922.653 | 98.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1929348 | 5.25002 | 42344.302 | 95.66 |
| ^1B1 | 2 | 0.2721718 | 7.40617 | 59734.811 | 95.60 |
| ^1B1 | 3 | 0.3199349 | 8.70587 | 70217.600 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1715026 | 4.66682 | 37640.467 | 99.46 |
| ^3B1 | 2 | 0.2643387 | 7.19302 | 58015.634 | 98.94 |
| ^3B1 | 3 | 0.3100327 | 8.43642 | 68044.314 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1929348 | 5.25002 | 42344.302 | 95.66 |
| ^1B2 | 2 | 0.2721718 | 7.40617 | 59734.811 | 95.60 |
| ^1B2 | 3 | 0.3199349 | 8.70587 | 70217.600 | 95.91 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1715026 | 4.66682 | 37640.467 | 99.46 |
| ^3B2 | 2 | 0.2643387 | 7.19302 | 58015.634 | 98.94 |
| ^3B2 | 3 | 0.3100327 | 8.43642 | 68044.314 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3169241 | 8.62394 | 69556.800 | 95.62 |
| ^1A2 | 2 | 0.5763443 | 15.68313 | 126492.949 | 95.19 |
| ^1A2 | 3 | 0.5992363 | 16.30605 | 131517.173 | 95.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3177667 | 8.64687 | 69741.735 | 99.11 |
| ^3A2 | 2 | 0.5759165 | 15.67149 | 126399.066 | 99.21 |
| ^3A2 | 3 | 0.5981981 | 16.27780 | 131289.311 | 99.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8373402950
2 ^1A1 -7.7499053437
3 ^1A1 -7.7333362501
1 ^3A1 -7.8551302956
2 ^3A1 -7.7660643699
3 ^3A1 -7.7377878429
1 ^1B1 -7.7996553640
2 ^1B1 -7.7204183710
3 ^1B1 -7.6726552696
1 ^3B1 -7.8210876128
2 ^3B1 -7.7282515184
3 ^3B1 -7.6825574929
1 ^1B2 -7.7996553640
2 ^1B2 -7.7204183710
3 ^1B2 -7.6726552696
1 ^3B2 -7.8210876128
2 ^3B2 -7.7282515184
3 ^3B2 -7.6825574929
1 ^1A2 -7.6756660962
2 ^1A2 -7.4162459113
3 ^1A2 -7.3933538630
1 ^3A2 -7.6748234708
2 ^3A2 -7.4166736757
3 ^3A2 -7.3943920788
Total SCF energy: -7.9313447491
Total RSTAR energy: -7.9925902009
Total CCSD energy: -8.0043860113
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1470281 | 4.00084 | 32268.934 | 91.93 |
| ^1A1 | 2 | 0.2359693 | 6.42105 | 51789.282 | 91.75 |
| ^1A1 | 3 | 0.2540501 | 6.91306 | 55757.554 | 92.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1342287 | 3.65255 | 29459.805 | 98.82 |
| ^3A1 | 2 | 0.2221962 | 6.04627 | 48766.428 | 98.40 |
| ^3A1 | 3 | 0.2501969 | 6.80820 | 54911.874 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1848382 | 5.02970 | 40567.294 | 91.39 |
| ^1B1 | 2 | 0.2664282 | 7.24988 | 58474.223 | 92.01 |
| ^1B1 | 3 | 0.3119381 | 8.48827 | 68462.499 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1663360 | 4.52623 | 36506.539 | 98.51 |
| ^3B1 | 2 | 0.2595652 | 7.06313 | 56967.970 | 98.03 |
| ^3B1 | 3 | 0.3031331 | 8.24867 | 66530.029 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1848382 | 5.02970 | 40567.294 | 91.39 |
| ^1B2 | 2 | 0.2664282 | 7.24988 | 58474.223 | 92.01 |
| ^1B2 | 3 | 0.3119381 | 8.48827 | 68462.499 | 91.70 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1663360 | 4.52623 | 36506.539 | 98.51 |
| ^3B2 | 2 | 0.2595652 | 7.06313 | 56967.970 | 98.03 |
| ^3B2 | 3 | 0.3031331 | 8.24867 | 66530.029 | 98.07 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3101085 | 8.43848 | 68060.959 | 91.75 |
| ^1A2 | 2 | 0.5577832 | 15.17805 | 122419.252 | 71.29 |
| ^1A2 | 3 | 0.5868850 | 15.96995 | 128806.366 | 85.05 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3099147 | 8.43321 | 68018.419 | 97.95 |
| ^3A2 | 2 | 0.5680199 | 15.45661 | 124665.953 | 98.06 |
| ^3A2 | 3 | 0.5895125 | 16.04145 | 129383.031 | 97.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8573579282
2 ^1A1 -7.7684166783
3 ^1A1 -7.7503359010
1 ^3A1 -7.8701572623
2 ^3A1 -7.7821898162
3 ^3A1 -7.7541891032
1 ^1B1 -7.8195478186
2 ^1B1 -7.7379578434
3 ^1B1 -7.6924479103
1 ^3B1 -7.8380499801
2 ^3B1 -7.7448208402
3 ^3B1 -7.7012528939
1 ^1B2 -7.8195478186
2 ^1B2 -7.7379578434
3 ^1B2 -7.6924479103
1 ^3B2 -7.8380499801
2 ^3B2 -7.7448208402
3 ^3B2 -7.7012528939
1 ^1A2 -7.6942774616
2 ^1A2 -7.4466028546
3 ^1A2 -7.4175010203
1 ^3A2 -7.6944712866
2 ^3A2 -7.4363661286
3 ^3A2 -7.4148735397
Total SCF energy: -7.9313447491
Total RSTAR energy: -8.0043860113
Total CC3 energy: -8.0045765981
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1466806 | 3.99138 | 32192.663 | 91.70 |
| ^1A1 | 2 | 0.2357959 | 6.41633 | 51751.212 | 91.61 |
| ^1A1 | 3 | 0.2538790 | 6.90840 | 55720.006 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1342130 | 3.65212 | 29456.341 | 98.80 |
| ^3A1 | 2 | 0.2221168 | 6.04411 | 48749.009 | 98.36 |
| ^3A1 | 3 | 0.2500726 | 6.80482 | 54884.584 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1845957 | 5.02310 | 40514.076 | 91.21 |
| ^1B1 | 2 | 0.2662558 | 7.24519 | 58436.400 | 91.85 |
| ^1B1 | 3 | 0.3117830 | 8.48405 | 68428.453 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1662431 | 4.52370 | 36486.135 | 98.48 |
| ^3B1 | 2 | 0.2594398 | 7.05972 | 56940.464 | 97.99 |
| ^3B1 | 3 | 0.3030164 | 8.24550 | 66504.419 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1845957 | 5.02310 | 40514.076 | 91.21 |
| ^1B2 | 2 | 0.2662558 | 7.24519 | 58436.400 | 91.85 |
| ^1B2 | 3 | 0.3117830 | 8.48405 | 68428.453 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1662431 | 4.52370 | 36486.135 | 98.48 |
| ^3B2 | 2 | 0.2594398 | 7.05972 | 56940.464 | 97.99 |
| ^3B2 | 3 | 0.3030164 | 8.24550 | 66504.419 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3099609 | 8.43446 | 68028.551 | 91.60 |
| ^1A2 | 2 | 0.5557215 | 15.12195 | 121966.769 | 66.09 |
| ^1A2 | 3 | 0.5861246 | 15.94926 | 128639.475 | 82.90 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3097888 | 8.42978 | 67990.790 | 97.91 |
| ^3A2 | 2 | 0.5678988 | 15.45331 | 124639.387 | 98.01 |
| ^3A2 | 3 | 0.5893713 | 16.03761 | 129352.057 | 97.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.8578960296
2 ^1A1 -7.7687807255
3 ^1A1 -7.7506975672
1 ^3A1 -7.8703636329
2 ^3A1 -7.7824597666
3 ^3A1 -7.7545040298
1 ^1B1 -7.8199808848
2 ^1B1 -7.7383207666
3 ^1B1 -7.6927936207
1 ^3B1 -7.8383335331
2 ^3B1 -7.7451367515
3 ^3B1 -7.7015601667
1 ^1B2 -7.8199808848
2 ^1B2 -7.7383207666
3 ^1B2 -7.6927936207
1 ^3B2 -7.8383335331
2 ^3B2 -7.7451367515
3 ^3B2 -7.7015601667
1 ^1A2 -7.6946157093
2 ^1A2 -7.4488551051
3 ^1A2 -7.4184520157
1 ^3A2 -7.6947877617
2 ^3A2 -7.4366777582
3 ^3A2 -7.4152052554
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2029.641 520.293
Date and time (Linux) : Sat Jan 18 07:40:06 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 33 minutes 52 seconds
Total wall time used in DALTON: 8 minutes 41 seconds
Date and time (Linux) : Sat Jan 18 07:40:06 2020
Host name : nazare094.cluster
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