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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-18.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 07:22:00 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 1.800
*******************************************************************
*********** 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 -0.22608717 Isotope 1
1 : 0.00000000 0.00000000 1.57391283 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 -0.2260871678
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.5739128322
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.799541 0.000000 1.000000 0.000000
IC 0.799541 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 632086.66 MHz ( 21.084141 cm-1)
@ Nuclear repulsion energy : 1.666666666667 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 0.89565133 2.27651846 7.59364819
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 1.31 seconds
Total CPU time used in HERMIT: 1.47 seconds
Total wall time used in HERMIT: 0.37 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 4 1 1 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-2.527582 -0.549509 -0.159752 -0.067156
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 07:22:00 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 0.79 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -7.82589164840 9.25D-01 -7.83D+00 2 0 0 0
Virial theorem: -V/T = 1.902516
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.85869012068 1.67D-01 -3.28D-02 2 0 0 0
Virial theorem: -V/T = 1.930600
@ MULPOP Li 0.33; H -0.33;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.86251343844 4.75D-02 -3.82D-03 2 0 0 0
Virial theorem: -V/T = 1.933977
@ MULPOP Li 0.31; H -0.31;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.86326130199 1.51D-02 -7.48D-04 2 0 0 0
Virial theorem: -V/T = 1.934875
@ MULPOP Li 0.32; H -0.32;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.86339125250 3.25D-03 -1.30D-04 2 0 0 0
Virial theorem: -V/T = 1.935137
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 6 -7.86339858556 4.44D-04 -7.33D-06 2 0 0 0
Virial theorem: -V/T = 1.935189
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 7 -7.86339869766 4.24D-05 -1.12D-07 2 0 0 0
Virial theorem: -V/T = 1.935202
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 8 -7.86339869826 4.53D-06 -5.96D-10 2 0 0 0
Virial theorem: -V/T = 1.935202
@ MULPOP Li 0.33; H -0.33;
-----------------------------------------------------------------------------
@ 9 -7.86339869826 7.04D-07 -6.23D-12 2 0 0 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -7.863398698263 7.04D-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 -2.43332929 -0.32079937 0.00168955 0.04945880 0.06017950
0.14721436 0.17188969 0.18235024 0.19582034 0.35471751
0.38934130 0.44220524 0.46412594 0.48237911 0.51102565
0.68058135 0.80048194 0.92278459 1.00502191 1.01108545
1.10523861 1.22676359
2 B1 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544
0.49602250 0.50061007 0.65983472 0.99125205 1.18069668
1.25503904 1.25908935 1.36098820 1.40783378 1.63921559
1.97199849 2.68514699 3.56805170 4.28828279 5.24788715
3 B2 0.03178771 0.10533407 0.17889347 0.28516010 0.45658544
0.49602250 0.50061007 0.65983472 0.99125205 1.18069668
1.25503904 1.25908935 1.36098820 1.40783378 1.63921559
1.97199849 2.68514699 3.56805170 4.28828279 5.24788715
4 A2 0.17188969 0.46412594 0.51102565 1.00502191 1.22676359
1.25493114 1.34291831 1.98638751 3.03432010 6.36683317
8.87352115
E(LUMO) : 0.00168955 au (symmetry 1)
- E(HOMO) : -0.32079937 au (symmetry 1)
------------------------------------------
gap : 0.32248892 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.187 0.306
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.863398698263
@ Nuclear repulsion: 1.666666666667
@ Electronic energy: -9.530065364930
@ Final gradient norm: 0.000000703520
Date and time (Linux) : Sat Jan 18 07:22:00 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 0.9932 -0.0100 0.0098 -0.0217 -0.0491 0.0276 0.0000
2 Li :s 0.0040 0.3151 0.0691 0.0087 0.0134 0.1114 0.0000
3 Li :s -0.0032 0.0089 11.6773 -17.5848 -34.6764 36.0396 -0.0000
4 Li :s -0.0311 0.3645 -19.4979 37.6160 55.9334 -67.8111 0.0000
5 Li :s 0.0012 0.0095 2.7071 -4.1973 -5.3069 4.5104 -0.0000
6 Li :pz -0.0097 0.1377 -0.0423 0.0190 -0.0538 0.0061 0.0000
7 Li :pz -0.0287 0.0849 0.1397 2.4736 -1.6288 -5.3952 -0.0000
8 Li :pz -0.0010 0.0474 0.1604 1.3181 -1.8018 -1.1343 -0.0000
9 Li :pz 0.0002 0.0024 -0.5608 -1.3090 1.0894 0.6460 0.0000
10 Li :dxx 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 0.4125
11 Li :dyy 0.0004 -0.0023 -0.0292 -0.0218 0.0744 -0.0666 -0.4125
12 Li :dzz -0.0030 0.0113 -0.0219 0.2260 0.0350 -0.4676 -0.0000
13 Li :dxx 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 -1.8487
14 Li :dyy 0.0001 -0.0073 0.1498 -0.4219 -0.1638 1.9388 1.8487
15 Li :dzz 0.0061 0.0051 0.1102 -0.6432 -0.3832 0.8405 0.0000
16 Li :dxx 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 0.9124
17 Li :dyy 0.0046 -0.0309 2.1183 -4.2090 -6.1397 7.6416 -0.9124
18 Li :dzz 0.0042 -0.0271 2.2700 -3.8787 -6.3867 9.0717 -0.0000
19 Li :fxxz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 0.0144
20 Li :fyyz 0.0018 0.0051 0.0051 -0.0972 0.0249 0.3489 -0.0144
21 Li :fzzz 0.0008 0.0094 -0.0015 -0.0527 0.0176 0.1353 -0.0000
22 Li :fxxz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 -0.0409
23 Li :fyyz 0.0022 0.0020 -0.0064 -0.2187 0.1141 0.7414 0.0409
24 Li :fzzz 0.0023 0.0027 0.0174 -0.1633 0.0343 0.7729 0.0000
25 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 0.1406
26 Li :g500 0.0008 0.0004 -0.0145 -0.0005 0.0216 -0.1173 0.0000
27 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 0.1412
28 Li :g500 0.0004 0.0002 -0.0073 -0.0003 0.0108 -0.0587 -0.1406
29 Li :g500 -0.0000 -0.0002 -0.0086 0.0368 0.0243 -0.0786 -0.1412
30 Li :g500 -0.0005 0.0005 -0.0004 0.0452 0.0068 -0.0404 -0.0000
31 H :s 0.0888 0.8854 -0.1222 0.1150 -0.1340 0.1442 -0.0000
32 H :s -0.0111 -0.0306 0.0286 0.0124 -0.0506 0.1249 -0.0000
33 H :s -0.0116 -0.1521 -0.0711 -1.7038 0.9907 4.9017 0.0000
34 H :s -0.0262 -0.0307 -0.8819 -1.8636 2.8960 -4.8070 0.0000
35 H :pz -0.0058 -0.0036 0.0136 -0.0222 -0.0133 0.1491 0.0000
36 H :pz 0.0078 -0.0038 -0.0484 0.0899 0.0519 -0.5993 -0.0000
37 H :pz -0.0080 -0.0221 0.0168 0.3105 -0.1647 -0.8443 0.0000
41 H :dxx -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 -0.0017
42 H :dyy -0.0003 0.0004 0.0043 0.0108 -0.0132 -0.0036 0.0017
43 H :dzz 0.0002 0.0054 0.0036 -0.0102 -0.0053 0.0533 -0.0000
44 H :fxxz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 -0.0001
45 H :fyyz -0.0012 -0.0009 0.0047 -0.0075 -0.0051 0.0523 0.0001
46 H :fzzz -0.0015 -0.0014 0.0050 -0.0074 -0.0055 0.0526 0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0674 -0.0480 -0.0839 0.1098 0.0031
2 Li :s 0.2703 -0.1297 -0.0183 0.3625 -0.1668
3 Li :s 50.4659 -35.8713 -58.9387 -33.5436 37.9290
4 Li :s -89.4221 36.9006 99.5969 73.2667 -57.1764
5 Li :s 5.9992 -1.8524 -4.1207 -3.9697 2.8298
6 Li :pz -0.0207 0.0854 -0.0095 0.0254 0.0442
7 Li :pz 0.4497 -5.3879 15.0089 -1.1227 7.0789
8 Li :pz -0.5439 -5.1254 -2.2130 2.8294 0.9439
9 Li :pz 0.0633 1.3356 0.0848 -0.4279 -0.2953
10 Li :dxx 0.0558 0.1360 -0.4270 0.1023 0.3937
11 Li :dyy 0.0558 0.1360 -0.4270 0.1023 0.3937
12 Li :dzz -0.0487 0.0659 2.9392 -1.7556 0.1818
13 Li :dxx -0.5277 -0.0724 -3.3279 0.4081 -3.5921
14 Li :dyy -0.5277 -0.0724 -3.3279 0.4081 -3.5921
15 Li :dzz 0.6984 -0.7107 -8.4050 6.5793 1.0776
16 Li :dxx 10.5693 -4.2998 -13.0939 -8.6018 7.4302
17 Li :dyy 10.5693 -4.2998 -13.0939 -8.6018 7.4302
18 Li :dzz 9.3192 -6.1356 -15.7179 -7.8299 5.9993
19 Li :fxxz -0.0743 0.0647 -1.1225 0.1911 -0.3877
20 Li :fyyz -0.0743 0.0647 -1.1225 0.1911 -0.3877
21 Li :fzzz -0.0031 0.0938 -0.3266 -0.0230 -0.1293
22 Li :fxxz -0.2330 0.2402 -2.7169 0.8244 -0.8857
23 Li :fyyz -0.2330 0.2402 -2.7169 0.8244 -0.8857
24 Li :fzzz -0.2658 -0.0809 -2.9905 0.8997 -0.9474
25 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922
26 Li :g500 0.0852 0.0501 -0.0524 0.0508 0.3844
27 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932
28 Li :g500 0.0426 0.0250 -0.0262 0.0254 0.1922
29 Li :g500 0.0025 0.0533 0.5058 -0.4675 0.0932
30 Li :g500 -0.0331 0.0126 0.6051 -0.5158 -0.0705
31 H :s 0.0380 0.2397 0.2078 0.2686 0.2853
32 H :s -0.0316 -0.1893 -0.2188 -0.1565 -0.1430
33 H :s -1.3075 2.3836 -17.9661 5.2470 -5.9353
34 H :s 4.3304 15.4651 33.0809 -19.7619 3.3016
35 H :pz -0.0287 -0.0424 -0.3082 -0.0707 -0.1584
36 H :pz 0.1147 0.1470 1.2915 0.2181 0.6346
37 H :pz 0.1465 -0.5030 2.9629 -0.7099 0.9751
41 H :dxx 0.0004 -0.0437 0.0311 -0.0353 0.0031
42 H :dyy 0.0004 -0.0437 0.0311 -0.0353 0.0031
43 H :dzz -0.0027 -0.0080 -0.1221 -0.0221 -0.0450
44 H :fxxz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554
45 H :fyyz -0.0101 -0.0150 -0.1064 -0.0265 -0.0554
46 H :fzzz -0.0099 -0.0164 -0.1069 -0.0274 -0.0566
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381
2 Li :px 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825
3 Li :px -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561
4 Li :px 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437
5 Li :dxz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521
6 Li :dxz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 0.0000 4.6955
7 Li :dxz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847
8 Li :fxxx -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761
9 Li :fxyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761
10 Li :fxzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 0.0000 -0.1698
11 Li :fxxx 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487
12 Li :fxyy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487
13 Li :fxzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437
14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036
15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036
16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069
17 H :px -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 0.0000 -0.3728
18 H :px 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271
19 H :px 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105
21 H :dxz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216
22 H :fxxx -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400
23 H :fxyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400
24 H :fxzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388
Orbital 8 9 10
1 Li :px 0.3201 0.0149 0.0208
2 Li :px 1.5176 1.0710 2.0424
3 Li :px 2.4380 0.0932 0.1246
4 Li :px -0.6495 -0.0163 -0.0262
5 Li :dxz 0.4962 3.4130 0.4873
6 Li :dxz -0.4589 -11.9744 -0.9565
7 Li :dxz 0.0665 1.4757 0.0672
8 Li :fxxx 0.0547 -0.0429 0.0641
9 Li :fxyy 0.0547 -0.0429 0.0641
10 Li :fxzz 0.4227 0.0645 -0.1985
11 Li :fxxx -0.6189 -0.1152 -0.2713
12 Li :fxyy -0.6189 -0.1152 -0.2713
13 Li :fxzz -0.6657 -0.0406 0.2233
14 Li :g500 0.0326 1.1147 0.3696
15 Li :g500 0.0326 1.1147 0.3696
16 Li :g500 0.1453 1.2204 0.0076
17 H :px 0.0557 -0.0257 -1.1051
18 H :px -0.1786 0.1651 4.1388
19 H :px -1.1575 -0.8845 -2.8134
20 H :dxz -0.0121 0.0033 -0.0135
21 H :dxz 0.0726 -0.0336 0.0746
22 H :fxxx 0.0196 -0.0102 -0.4045
23 H :fxyy 0.0196 -0.0102 -0.4045
24 H :fxzz 0.0234 -0.0071 -0.4088
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0178 -0.0669 -0.0245 0.1069 -0.0202 0.0000 0.0381
2 Li :py 0.0591 0.0434 -0.1310 0.9462 0.4723 0.0000 0.4825
3 Li :py -0.5420 -2.1719 -0.3209 -2.8578 0.1561 -0.0000 0.1561
4 Li :py 1.2688 1.3082 0.1251 0.9737 -0.0374 0.0000 -0.0437
5 Li :dyz -0.1154 0.0310 -0.8561 -0.1383 1.7095 0.0000 -0.9521
6 Li :dyz 0.3748 -0.4280 3.7024 -0.2790 -7.3722 -0.0000 4.6955
7 Li :dyz -0.1743 0.3257 -1.7850 0.0416 1.5239 0.0000 -0.9847
8 Li :fxxy -0.0017 -0.0127 0.0106 -0.0291 0.0339 -0.2487 0.0761
9 Li :fyyy -0.0017 -0.0127 0.0106 -0.0291 0.0339 0.0829 0.0761
10 Li :fyzz -0.0261 -0.0604 -0.0451 -0.1736 -0.0641 -0.0000 -0.1698
11 Li :fxxy 0.0356 0.0932 0.0006 0.2619 -0.1999 0.7908 -0.2487
12 Li :fyyy 0.0356 0.0932 0.0006 0.2619 -0.1999 -0.2636 -0.2487
13 Li :fyzz 0.0356 0.0795 0.0874 0.2783 0.5227 0.0000 0.6437
14 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 -0.0206 -0.3036
15 Li :g500 -0.0301 0.0315 -0.2805 0.0124 0.5951 0.0069 -0.3036
16 Li :g500 -0.0376 0.0155 -0.2901 -0.0299 0.6227 0.0000 -0.3069
17 H :py -0.0017 -0.0007 -0.0393 -0.0156 -0.2556 -0.0000 -0.3728
18 H :py 0.0086 -0.0075 0.1333 0.0706 0.9605 0.0000 1.4271
19 H :py 0.0905 0.1798 0.0332 0.4917 -0.8708 -0.0000 -0.8105
21 H :dyz -0.0051 -0.0124 0.0000 -0.0359 -0.0245 0.0000 -0.0216
22 H :fxxy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 0.0030 -0.1400
23 H :fyyy -0.0009 0.0002 -0.0146 -0.0067 -0.0930 -0.0010 -0.1400
24 H :fyzz -0.0011 -0.0005 -0.0147 -0.0081 -0.0944 -0.0000 -0.1388
Orbital 8 9 10
1 Li :py 0.3201 0.0149 0.0208
2 Li :py 1.5176 1.0710 2.0424
3 Li :py 2.4380 0.0932 0.1246
4 Li :py -0.6495 -0.0163 -0.0262
5 Li :dyz 0.4962 3.4130 0.4873
6 Li :dyz -0.4589 -11.9744 -0.9565
7 Li :dyz 0.0665 1.4757 0.0672
8 Li :fxxy 0.0547 -0.0429 0.0641
9 Li :fyyy 0.0547 -0.0429 0.0641
10 Li :fyzz 0.4227 0.0645 -0.1985
11 Li :fxxy -0.6189 -0.1152 -0.2713
12 Li :fyyy -0.6189 -0.1152 -0.2713
13 Li :fyzz -0.6657 -0.0406 0.2233
14 Li :g500 0.0326 1.1147 0.3696
15 Li :g500 0.0326 1.1147 0.3696
16 Li :g500 0.1453 1.2204 0.0076
17 H :py 0.0557 -0.0257 -1.1051
18 H :py -0.1786 0.1651 4.1388
19 H :py -1.1575 -0.8845 -2.8134
20 H :dyz -0.0121 0.0033 -0.0135
21 H :dyz 0.0726 -0.0336 0.0746
22 H :fxxy 0.0196 -0.0102 -0.4045
23 H :fyyy 0.0196 -0.0102 -0.4045
24 H :fyzz 0.0234 -0.0071 -0.4088
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8249 -1.6396 -0.9329 3.0758 0.0700 -0.0000 0.3147
2 Li :dxy 3.6975 7.6411 4.2276 -11.4875 0.1849 0.0000 -0.7977
3 Li :dxy -1.8247 -1.6121 -0.8264 1.4348 -0.0206 -0.0000 0.0867
4 Li :fxyz -0.0288 0.2105 -0.4244 -0.1529 0.0985 0.0000 1.7060
5 Li :fxyz 0.0818 -0.6619 1.1403 0.0844 0.0374 -0.0000 -1.0549
6 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 0.2887 0.0664
7 Li :g500 -0.2811 -0.5807 -0.3081 1.0748 -0.1370 -0.2887 0.0664
8 Li :g500 -0.2824 -0.5536 -0.3678 1.0742 0.6893 -0.0000 0.1315
9 H :dxy -0.0009 0.0043 -0.0090 0.0007 0.0354 0.0000 0.0263
10 H :dxy 0.0035 -0.0330 0.0712 0.0127 -0.2497 0.0000 -0.1808
11 H :fxyz 0.0002 0.0052 -0.0077 -0.0061 0.0041 -0.0000 0.0173
Orbital 8 9 10
1 Li :dxy -0.8091 0.6893 0.0832
2 Li :dxy 9.9049 0.0523 1.3729
3 Li :dxy -0.9556 -0.0008 -0.1257
4 Li :fxyz -0.0001 1.0334 0.2090
5 Li :fxyz -0.0032 -0.3754 -0.1411
6 Li :g500 -1.0945 -0.0686 -0.1584
7 Li :g500 -1.0945 -0.0686 -0.1584
8 Li :g500 -1.0987 0.3169 -0.1757
9 H :dxy -0.0002 0.1648 -0.0855
10 H :dxy -0.0070 -1.6862 -0.1049
11 H :fxyz 0.0138 0.0078 1.0335
Total CPU time used in SIRIUS : 1.25 seconds
Total wall time used in SIRIUS : 0.32 seconds
Date and time (Linux) : Sat Jan 18 07:22:00 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 : -7.9266736240990081
Iter. 1: Coupled cluster CC2 energy : -7.9266704263991423
Iter. 2: Coupled cluster CC2 energy : -7.9267816520426022
Iter. 3: Coupled cluster CC2 energy : -7.9267844358584529
Iter. 4: Coupled cluster CC2 energy : -7.9267817964057610
Iter. 5: Coupled cluster CC2 energy : -7.9267820416101449
Iter. 6: Coupled cluster CC2 energy : -7.9267820977776751
Iter. 7: Coupled cluster CC2 energy : -7.9267820644683917
Iter. 8: Coupled cluster CC2 energy : -7.9267820692691116
CC2 energy converged to within 0.10D-07 is -7.926782069269
Final 2-norm of the CC vector function: 5.71386309D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8633986983
Total MP2 energy: -7.9266736241
Total CC2 energy: -7.9267820693
+--------------------------------------------+
! 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 0.1493305781 4.0634917345
2 0.2408361113 6.5534839553
3 0.2559794875 6.9655561829
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.777451491186841
@@ 1 2 -7.685945958002413
@@ 1 3 -7.670802581817969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4731 %
Double Excitation Contribution : 3.5269 %
||T1||/||T2|| : 5.2301
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 | | 0.803429 |
| 1 1 | 3 2 | 47 | | 0.508421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058105 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.038789 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.078805 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060816 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.058291 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046813 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.037621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.196441
Printed all double excitations greater than 0.037560
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5628 %
Double Excitation Contribution : 4.4372 %
||T1||/||T2|| : 4.6408
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 | | -0.217469 |
| 1 1 | 2 2 | 46 | | 0.877325 |
| 1 1 | 3 2 | 47 | | 0.230038 |
| 1 1 | 6 2 | 50 | | 0.223495 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081641 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.060577 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.082470 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.079704 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.064717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195512
Printed all double excitations greater than 0.042129
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9252 %
Double Excitation Contribution : 4.0748 %
||T1||/||T2|| : 4.8519
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 | | -0.512487 |
| 1 1 | 2 2 | 46 | | -0.334427 |
| 1 1 | 3 2 | 47 | | 0.709218 |
| 1 1 | 7 2 | 51 | | -0.228191 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | 0.051562 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.053832 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.045213 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063801 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.044252 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061305 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.065051 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195883
Printed all double excitations greater than 0.040372
--------------------------
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 0.1308844673 3.5615475275
2 0.2242735281 6.1027931400
3 0.2517913433 6.8515909828
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.795897601944877
@@ 1 2 -7.702508541215663
@@ 1 3 -7.674990725986190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4907 %
Double Excitation Contribution (+/-): 0.0109 % / 0.4985 %
||T1||/||T2|| : 13.9762
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 | | 0.763353 |
| 1 1 | 3 2 | 47 | | 0.527982 |
| 1 1 | 7 2 | 51 | | -0.240373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016897 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026277 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.021339 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021969 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.017370 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.016543 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.014947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.199490
Printed all double excitations greater than 0.014274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2328 %
Double Excitation Contribution (+/-): 0.0056 % / 0.7616 %
||T1||/||T2|| : 11.3730
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 | | 0.838135 |
| 1 1 | 4 2 | 48 | | 0.313273 |
| 1 1 | 6 2 | 50 | | 0.236907 |
| 1 1 | 7 2 | 51 | | 0.260358 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034971 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025276 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027736 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029383 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029404 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.019669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.199231
Printed all double excitations greater than 0.017518
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8423 %
Double Excitation Contribution (+/-): 0.0079 % / 1.1498 %
||T1||/||T2|| : 9.2401
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 | | -0.610827 |
| 1 1 | 3 2 | 47 | | 0.705123 |
| 1 1 | 6 2 | 50 | | 0.221195 |
| 1 1 | 7 2 | 51 | | -0.221104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050310 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.032414 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.035464 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.025006 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024570 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029651 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.022390 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021519
*******************************************************************************
--------------------------
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 0.1893006554 5.1511328666
2 0.2694207885 7.3313125899
3 0.3184314773 8.6649612743
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.737481413819422
@@ 2 2 -7.657361280773592
@@ 2 3 -7.608350591933198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6720 %
Double Excitation Contribution : 4.3280 %
||T1||/||T2|| : 4.7016
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 | | 0.727006 |
| 2 1 | 2 2 | 26 | | -0.596771 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060734 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044755 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.047944 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065420 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057159 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048754 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047794 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5113 %
Double Excitation Contribution : 4.4887 %
||T1||/||T2|| : 4.6128
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 | | 0.642319 |
| 2 1 | 2 2 | 26 | | 0.676530 |
| 2 1 | 4 2 | 28 | | -0.277623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059121 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.055810 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064737 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059681 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.051168 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048869 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046949 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053866 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053085 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7926 %
Double Excitation Contribution : 4.2074 %
||T1||/||T2|| : 4.7715
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 | | 0.949898 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060470 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.059729 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.048994 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.078675 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082945 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066379 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.048421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195747
Printed all double excitations greater than 0.041024
*******************************************************************************
--------------------------
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 0.1659140514 4.5147509986
2 0.2612259659 7.1083201242
3 0.3095266569 8.4226487833
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.760868017865166
@@ 2 2 -7.665556103352983
@@ 2 3 -7.617255412398003
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4709 %
Double Excitation Contribution (+/-): 0.0082 % / 0.5210 %
||T1||/||T2|| : 13.7109
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 | | -0.615797 |
| 2 1 | 2 2 | 26 | | 0.645562 |
| 2 1 | 3 2 | 27 | | 0.295289 |
| 2 1 | 4 2 | 28 | | -0.293125 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017618 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015380 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.014554 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021218 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.020826 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018469 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016591 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016289 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.0070 % / 1.0904 %
||T1||/||T2|| : 9.4936
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 | | 0.773717 |
| 2 1 | 2 2 | 26 | | 0.506819 |
| 2 1 | 4 2 | 28 | | -0.291280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033161 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.027372 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028159 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037700 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036946 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1209 %
Double Excitation Contribution (+/-): 0.0070 % / 0.8722 %
||T1||/||T2|| : 10.6182
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 | | -0.385941 |
| 2 1 | 3 2 | 27 | | 0.894465 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019915 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030739 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021726 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.025178 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032013 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029511 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
*******************************************************************************
--------------------------
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 0.1893006554 5.1511328666
2 0.2694207885 7.3313125899
3 0.3184314773 8.6649612743
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.737481413819421
@@ 3 2 -7.657361280773591
@@ 3 3 -7.608350591933197
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6720 %
Double Excitation Contribution : 4.3280 %
||T1||/||T2|| : 4.7016
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 | | 0.727006 |
| 3 1 | 2 2 | 26 | | -0.596771 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060734 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044755 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.047944 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065420 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057159 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048754 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047794 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.195624
Printed all double excitations greater than 0.041608
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5113 %
Double Excitation Contribution : 4.4887 %
||T1||/||T2|| : 4.6128
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 | | 0.642319 |
| 3 1 | 2 2 | 26 | | 0.676530 |
| 3 1 | 4 2 | 28 | | -0.277623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.059121 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.055810 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.064737 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059681 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.051168 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.048869 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.046949 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.053866 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053085 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195460
Printed all double excitations greater than 0.042373
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7926 %
Double Excitation Contribution : 4.2074 %
||T1||/||T2|| : 4.7715
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 | | 0.949898 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060470 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.059729 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.048994 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.078675 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.082945 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.066379 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.048421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195747
Printed all double excitations greater than 0.041024
*******************************************************************************
--------------------------
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 0.1659140514 4.5147509986
2 0.2612259659 7.1083201242
3 0.3095266569 8.4226487833
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.760868017865167
@@ 3 2 -7.665556103352981
@@ 3 3 -7.617255412398002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4709 %
Double Excitation Contribution (+/-): 0.0082 % / 0.5210 %
||T1||/||T2|| : 13.7109
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 | | -0.615797 |
| 3 1 | 2 2 | 26 | | 0.645562 |
| 3 1 | 3 2 | 27 | | 0.295289 |
| 3 1 | 4 2 | 28 | | -0.293125 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017618 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015380 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.014554 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021218 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.020826 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018469 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016591 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016289 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.014858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014548
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9027 %
Double Excitation Contribution (+/-): 0.0070 % / 1.0904 %
||T1||/||T2|| : 9.4936
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 | | 0.773717 |
| 3 1 | 2 2 | 26 | | 0.506819 |
| 3 1 | 4 2 | 28 | | -0.291280 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.033161 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.027372 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.028159 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.037700 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.036946 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.031070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198900
Printed all double excitations greater than 0.020951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1209 %
Double Excitation Contribution (+/-): 0.0070 % / 0.8722 %
||T1||/||T2|| : 10.6182
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 | | -0.385941 |
| 3 1 | 3 2 | 27 | | 0.894465 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.019915 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030739 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021726 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.025178 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.032013 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029511 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.029351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018753
*******************************************************************************
--------------------------
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 0.3147002988 8.5634307422
2 0.5729066155 15.5895820315
3 0.5961831277 16.2229681481
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.612081770449335
@@ 4 2 -7.353875453742534
@@ 4 3 -7.330598941542386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5335 %
Double Excitation Contribution : 4.4665 %
||T1||/||T2|| : 4.6248
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 | | 0.965903 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074626 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.057944 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.059639 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.086081 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074192 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.065178 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.043470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.195482
Printed all double excitations greater than 0.042268
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1547 %
Double Excitation Contribution : 4.8453 %
||T1||/||T2|| : 4.4315
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 | | 0.806332 |
| 4 1 | 3 2 | 14 | | 0.520750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044920 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056412 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | -0.048685 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.061679 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056355 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.046987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195095
Printed all double excitations greater than 0.044024
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6999 %
Double Excitation Contribution : 4.3001 %
||T1||/||T2|| : 4.7175
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 | | -0.539057 |
| 4 1 | 3 2 | 14 | | 0.812168 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.042491 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042673 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.046156 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.058768 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.058971 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.050345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041473
*******************************************************************************
--------------------------
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 0.3155786236 8.5873311756
2 0.5724610719 15.5774581726
3 0.5953047948 16.1990674932
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.611203445654594
@@ 4 2 -7.354320997372167
@@ 4 3 -7.331477274475298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0846 %
Double Excitation Contribution (+/-): 0.0066 % / 0.9088 %
||T1||/||T2|| : 10.4040
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 | | 0.982639 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033171 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.027067 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.027246 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.037945 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037006 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.031866 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.021825 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.020688 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.020049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1910 %
Double Excitation Contribution (+/-): 0.0073 % / 0.8017 %
||T1||/||T2|| : 11.0728
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 | | -0.765723 |
| 4 1 | 3 2 | 14 | | -0.609949 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.024124 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | 0.018493 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.019721 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.027766 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.024708 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.021575 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.018586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199189
Printed all double excitations greater than 0.017989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.1991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1866 %
Double Excitation Contribution (+/-): 0.0072 % / 0.8062 %
||T1||/||T2|| : 11.0423
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 | | -0.621620 |
| 4 1 | 3 2 | 14 | | 0.773793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.021299 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024643 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022175 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019303 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022139 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.018618 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.024619 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024184 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.022542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018038
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 : -7.9267820692691116
Iter. 1: Coupled cluster CCSD energy : -7.9355727414143677
Iter. 2: Coupled cluster CCSD energy : -7.9389177795764487
Iter. 3: Coupled cluster CCSD energy : -7.9389034968509931
Iter. 4: Coupled cluster CCSD energy : -7.9388785207984114
Iter. 5: Coupled cluster CCSD energy : -7.9389048858996114
Iter. 6: Coupled cluster CCSD energy : -7.9389118344492031
Iter. 7: Coupled cluster CCSD energy : -7.9389103665028884
Iter. 8: Coupled cluster CCSD energy : -7.9389105592624043
Iter. 9: Coupled cluster CCSD energy : -7.9389105615388926
CCSD energy converged to within 0.10D-07 is -7.938910561539
Final 2-norm of the CC vector function: 1.14970093D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.9267820693
Total CCSD energy: -7.9389105615
+--------------------------------------------+
! 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 0.1413754954 3.8470229241
2 0.2341340056 6.3711103842
3 0.2509705494 6.8292560453
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.797535066106085
@@ 1 2 -7.704776555894401
@@ 1 3 -7.687940012132488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9835 %
Double Excitation Contribution : 8.0165 %
||T1||/||T2|| : 3.3874
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 | | 0.780122 |
| 1 1 | 3 2 | 47 | | 0.501408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.071794 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.110004 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082353 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097172 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067938 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.066777 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060311 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.060540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191816
Printed all double excitations greater than 0.056627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4613 %
Double Excitation Contribution : 8.5387 %
||T1||/||T2|| : 3.2728
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 | | 0.868866 |
| 1 1 | 3 2 | 47 | | 0.192803 |
| 1 1 | 6 2 | 50 | | 0.223662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096098 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063139 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.062379 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103166 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.116231 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.093674 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060197 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.074662 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.191271
Printed all double excitations greater than 0.058442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5503 %
Double Excitation Contribution : 7.4497 %
||T1||/||T2|| : 3.5247
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 | | -0.526471 |
| 1 1 | 2 2 | 46 | | -0.279906 |
| 1 1 | 3 2 | 47 | | 0.697361 |
| 1 1 | 7 2 | 51 | | -0.226429 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.056947 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.059430 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071614 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.058857 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.073637 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.098405 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064662 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.058092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192406
Printed all double excitations greater than 0.054588
--------------------------
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 0.1281645470 3.4875347294
2 0.2199343666 5.9847185502
3 0.2472471815 6.7279380517
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.810746014580936
@@ 1 2 -7.718976194950861
@@ 1 3 -7.691663379999646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8457 %
Double Excitation Contribution (+/-): 0.0133 % / 1.1410 %
||T1||/||T2|| : 9.2540
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 | | 0.768248 |
| 1 1 | 3 2 | 47 | | 0.528661 |
| 1 1 | 7 2 | 51 | | -0.226154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022142 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034415 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033464 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033142 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026143 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.023887 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028064 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.021741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198842
Printed all double excitations greater than 0.021487
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3395 %
Double Excitation Contribution (+/-): 0.0055 % / 1.6550 %
||T1||/||T2|| : 7.6956
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 | | 0.847396 |
| 1 1 | 4 2 | 48 | | 0.305879 |
| 1 1 | 6 2 | 50 | | 0.240608 |
| 1 1 | 7 2 | 51 | | 0.254184 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043397 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.038782 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033860 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044237 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039931 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029391 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034248 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027220 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9296 %
Double Excitation Contribution (+/-): 0.0081 % / 2.0623 %
||T1||/||T2|| : 6.8774
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 | | -0.607466 |
| 1 1 | 3 2 | 47 | | 0.701820 |
| 1 1 | 6 2 | 50 | | 0.215580 |
| 1 1 | 7 2 | 51 | | -0.235776 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.059871 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035050 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.050059 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033748 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.028942 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035033 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031220 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197919
Printed all double excitations greater than 0.028778
*******************************************************************************
--------------------------
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 0.1812266239 4.9314272919
2 0.2638544912 7.1798459348
3 0.3103709754 8.4456238601
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.757683937642055
@@ 2 2 -7.675056070365804
@@ 2 3 -7.628539586108507
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2578 %
Double Excitation Contribution : 8.7422 %
||T1||/||T2|| : 3.2309
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 | | 0.698908 |
| 2 1 | 2 2 | 26 | | -0.590637 |
| 2 1 | 3 2 | 27 | | -0.191641 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070659 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064201 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076376 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085727 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068181 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063500 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066109 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8433 %
Double Excitation Contribution : 8.1567 %
||T1||/||T2|| : 3.3556
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 | | 0.644872 |
| 2 1 | 2 2 | 26 | | 0.647901 |
| 2 1 | 4 2 | 28 | | -0.273637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061593 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069882 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082525 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070145 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057321 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062334 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061179 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067000 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076760 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4489 %
Double Excitation Contribution : 8.5511 %
||T1||/||T2|| : 3.2702
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 | | 0.923263 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084671 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070583 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.078083 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100567 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122131 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.096849 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066975 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083411 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062767 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058484
*******************************************************************************
--------------------------
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 0.1611434556 4.3849364835
2 0.2565869715 6.9820866652
3 0.3024972729 8.2313695141
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.777767105930356
@@ 2 2 -7.682323590021797
@@ 2 3 -7.636413288683104
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5220 %
Double Excitation Contribution (+/-): 0.0099 % / 1.4680 %
||T1||/||T2|| : 8.1646
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 | | -0.619368 |
| 2 1 | 2 2 | 26 | | 0.642882 |
| 2 1 | 3 2 | 27 | | 0.289356 |
| 2 1 | 4 2 | 28 | | -0.285461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026466 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029803 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034350 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028313 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024506 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027776 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031209 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9728 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0200 %
||T1||/||T2|| : 6.9519
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 | | 0.762089 |
| 2 1 | 2 2 | 26 | | 0.515598 |
| 2 1 | 4 2 | 28 | | -0.296861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037315 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035331 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041890 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050178 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041412 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030179 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034044 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9915 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0015 %
||T1||/||T2|| : 6.9849
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 | | -0.364146 |
| 2 1 | 3 2 | 27 | | 0.896837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043335 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.028624 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.039442 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043761 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050555 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043653 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031818 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033984 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028344
*******************************************************************************
--------------------------
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 0.1812266239 4.9314272919
2 0.2638544912 7.1798459348
3 0.3103709754 8.4456238601
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.757683937642057
@@ 3 2 -7.675056070365804
@@ 3 3 -7.628539586108509
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2578 %
Double Excitation Contribution : 8.7422 %
||T1||/||T2|| : 3.2309
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 | | 0.698908 |
| 3 1 | 2 2 | 26 | | -0.590637 |
| 3 1 | 3 2 | 27 | | -0.191641 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070659 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.064201 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076376 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.085727 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068181 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063500 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066109 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191058
Printed all double excitations greater than 0.059134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8433 %
Double Excitation Contribution : 8.1567 %
||T1||/||T2|| : 3.3556
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 | | 0.644872 |
| 3 1 | 2 2 | 26 | | 0.647901 |
| 3 1 | 4 2 | 28 | | -0.273637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061593 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069882 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082525 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070145 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057321 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062334 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.061179 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067000 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076760 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.191670
Printed all double excitations greater than 0.057120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4489 %
Double Excitation Contribution : 8.5511 %
||T1||/||T2|| : 3.2702
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 | | 0.923263 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.084671 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070583 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.078083 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100567 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122131 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.096849 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.066975 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.083411 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062767 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191258
Printed all double excitations greater than 0.058484
*******************************************************************************
--------------------------
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 0.1611434556 4.3849364835
2 0.2565869715 6.9820866652
3 0.3024972729 8.2313695141
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.777767105930357
@@ 3 2 -7.682323590021799
@@ 3 3 -7.636413288683109
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5220 %
Double Excitation Contribution (+/-): 0.0099 % / 1.4680 %
||T1||/||T2|| : 8.1646
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 | | -0.619368 |
| 3 1 | 2 2 | 26 | | 0.642882 |
| 3 1 | 3 2 | 27 | | 0.289356 |
| 3 1 | 4 2 | 28 | | -0.285461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026466 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029803 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034350 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028313 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024506 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027776 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031209 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198517
Printed all double excitations greater than 0.024314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9728 %
Double Excitation Contribution (+/-): 0.0072 % / 2.0200 %
||T1||/||T2|| : 6.9519
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 | | 0.762089 |
| 3 1 | 2 2 | 26 | | 0.515598 |
| 3 1 | 4 2 | 28 | | -0.296861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037315 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.035331 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041890 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050178 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041412 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030179 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034044 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197962
Printed all double excitations greater than 0.028476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9915 %
Double Excitation Contribution (+/-): 0.0070 % / 2.0015 %
||T1||/||T2|| : 6.9849
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 | | -0.364146 |
| 3 1 | 3 2 | 27 | | 0.896837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043335 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.028624 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.039442 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043761 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050555 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.043653 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.031818 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033984 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.031927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197981
Printed all double excitations greater than 0.028344
*******************************************************************************
--------------------------
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 0.3078570102 8.3772153872
2 0.5516353347 15.0107610368
3 0.5834399350 15.8762082353
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.631053551303488
@@ 4 2 -7.387275226821069
@@ 4 3 -7.355470626518033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3772 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5227 %
Double Excitation Contribution : 8.4773 %
||T1||/||T2|| : 3.2858
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 | | 0.944671 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.090462 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066826 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.082498 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100687 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114817 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.093573 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.072626 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076242 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.058410 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.191335
Printed all double excitations greater than 0.058231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 65.3983 %
Double Excitation Contribution : 34.6017 %
||T1||/||T2|| : 1.3748
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 | | 0.530615 |
| 4 1 | 3 2 | 14 | | 0.583487 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.141435 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.141435 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.206953 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.141315 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.138033 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.141315 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.138033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8848
Printed all single excitations greater than 0.161738
Printed all double excitations greater than 0.117646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6289 %
Double Excitation Contribution : 16.3711 %
||T1||/||T2|| : 2.2602
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 | | -0.786318 |
| 4 1 | 3 2 | 14 | | 0.462485 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.085400 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.085400 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.095198 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.084399 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.084399 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.083047 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.088601 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.096648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.182898
Printed all double excitations greater than 0.080923
*******************************************************************************
--------------------------
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 0.3076986586 8.3729064207
2 0.5646637913 15.3652833748
3 0.5864202910 15.9573078457
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.631211902914453
@@ 4 2 -7.374246770230297
@@ 4 3 -7.352490270584140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3729 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8920 %
Double Excitation Contribution (+/-): 0.0066 % / 2.1013 %
||T1||/||T2|| : 6.8146
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 | | 0.976295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046012 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034035 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.042142 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050897 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059018 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048035 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037444 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039122 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030089 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197881
Printed all double excitations greater than 0.029038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0114 %
Double Excitation Contribution (+/-): 0.0079 % / 1.9807 %
||T1||/||T2|| : 7.0204
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 | | -0.762571 |
| 4 1 | 3 2 | 14 | | -0.603682 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035134 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031947 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.038755 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.042755 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034074 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029561 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029134 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029031 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.198001
Printed all double excitations greater than 0.028204
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8805 %
Double Excitation Contribution (+/-): 0.0075 % / 2.1121 %
||T1||/||T2|| : 6.7956
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 | | -0.615021 |
| 4 1 | 3 2 | 14 | | 0.770345 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032543 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035827 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029314 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035379 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032277 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037961 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045049 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037040 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.029911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197869
Printed all double excitations greater than 0.029117
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 : -7.9389105615388926
Iter. 1: Coupled cluster CC3 energy : -7.9391078029257782
Iter. 2: Coupled cluster CC3 energy : -7.9391403362571475
Iter. 3: Coupled cluster CC3 energy : -7.9391515390214815
Iter. 4: Coupled cluster CC3 energy : -7.9391532817222741
Iter. 5: Coupled cluster CC3 energy : -7.9391530839564970
Iter. 6: Coupled cluster CC3 energy : -7.9391529340969935
Iter. 7: Coupled cluster CC3 energy : -7.9391529701234482
Iter. 8: Coupled cluster CC3 energy : -7.9391529885855254
Iter. 9: Coupled cluster CC3 energy : -7.9391529907823726
CC3 energy converged to within 0.10D-07 is -7.939152990782
Final 2-norm of the CC vector function: 3.00232193D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.9389105615
Total CC3 energy: -7.9391529908
+--------------------------------------------+
! 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= 0.250971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1409244761 3.8347500637
2 0.2338142500 6.3624093908
3 0.2506895152 6.8216087145
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.798228514684816
@@ 1 2 -7.705338740771291
@@ 1 3 -7.688463475618635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7105 %
Double Excitation Contribution : 8.2895 %
||T1||/||T2|| : 3.3262
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 | | 0.778698 |
| 1 1 | 3 2 | 47 | | 0.500927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073356 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112554 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083630 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099024 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068476 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067931 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060874 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191531
Printed all double excitations greater than 0.057583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2752 %
Double Excitation Contribution : 8.7248 %
||T1||/||T2|| : 3.2344
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 | | 0.868307 |
| 1 1 | 3 2 | 47 | | 0.191834 |
| 1 1 | 6 2 | 50 | | 0.223532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097696 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063911 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063682 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104370 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117760 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094442 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060906 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.075391 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3706 %
Double Excitation Contribution : 7.6294 %
||T1||/||T2|| : 3.4795
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 | | -0.527450 |
| 1 1 | 2 2 | 46 | | -0.277033 |
| 1 1 | 3 2 | 47 | | 0.696529 |
| 1 1 | 7 2 | 51 | | -0.226123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.057663 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.060044 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072598 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060103 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074674 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100094 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065227 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.059041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055243
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= 0.250690
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140924 3.834751
2 0.233814 6.362410
3 0.250690 6.821609
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 -7.688463463449169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7105 %
Double Excitation Contribution : 8.2895 %
||T1||/||T2|| : 3.3262
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 | | 0.778698 |
| 1 1 | 3 2 | 47 | | 0.500927 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073356 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112554 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083630 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099024 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068476 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067931 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060874 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191531
Printed all double excitations greater than 0.057583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2752 %
Double Excitation Contribution : 8.7248 %
||T1||/||T2|| : 3.2344
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 | | 0.868307 |
| 1 1 | 3 2 | 47 | | 0.191834 |
| 1 1 | 6 2 | 50 | | 0.223532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097696 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063911 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063682 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104370 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117760 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094442 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060906 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.075391 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059075
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3706 %
Double Excitation Contribution : 7.6294 %
||T1||/||T2|| : 3.4795
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 | | -0.527450 |
| 1 1 | 2 2 | 46 | | -0.277033 |
| 1 1 | 3 2 | 47 | | 0.696529 |
| 1 1 | 7 2 | 51 | | -0.226123 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.057663 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.060044 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.072598 |
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | -0.060103 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074674 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100094 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.065227 |
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | 0.059041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.192219
Printed all double excitations greater than 0.055243
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= 0.233814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140926 3.834787
2 0.233815 6.362434
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 -7.705337848472351
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7105 %
Double Excitation Contribution : 8.2895 %
||T1||/||T2|| : 3.3262
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 | | 0.778698 |
| 1 1 | 3 2 | 47 | | 0.500928 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073356 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112554 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083630 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.099024 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068476 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067931 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060874 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191531
Printed all double excitations greater than 0.057583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2752 %
Double Excitation Contribution : 8.7248 %
||T1||/||T2|| : 3.2344
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 | | 0.868307 |
| 1 1 | 3 2 | 47 | | 0.191834 |
| 1 1 | 6 2 | 50 | | 0.223532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.097697 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063911 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | -0.063682 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.104370 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117760 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.094442 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | 0.060906 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.075391 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | 0.063797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.191076
Printed all double excitations greater than 0.059075
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140935 3.835042
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.798217789014719
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7155 %
Double Excitation Contribution : 8.2845 %
||T1||/||T2|| : 3.3273
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 | | 0.778721 |
| 1 1 | 3 2 | 47 | | 0.500935 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073320 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | -0.112503 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083605 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098994 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.068465 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | 0.067910 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | 0.060867 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.061932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.191536
Printed all double excitations greater than 0.057566
--------------------------
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= 0.247247
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1281391801 3.4868444617
2 0.2197600509 5.9799751796
3 0.2470151614 6.7216244635
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.811013810694458
@@ 1 2 -7.719392939863153
@@ 1 3 -7.692137829347801
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.0139 % / 1.1745 %
||T1||/||T2|| : 9.1183
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 | | 0.768384 |
| 1 1 | 3 2 | 47 | | 0.528585 |
| 1 1 | 7 2 | 51 | | -0.225744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.0059 % / 1.6983 %
||T1||/||T2|| : 7.5947
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 | | 0.847720 |
| 1 1 | 4 2 | 48 | | 0.305492 |
| 1 1 | 6 2 | 50 | | 0.240552 |
| 1 1 | 7 2 | 51 | | 0.253958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044245 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039635 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034270 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044961 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.040250 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029803 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034635 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027334 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8749 %
Double Excitation Contribution (+/-): 0.0086 % / 2.1165 %
||T1||/||T2|| : 6.7865
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 | | -0.607093 |
| 1 1 | 3 2 | 47 | | 0.701838 |
| 1 1 | 6 2 | 50 | | 0.215112 |
| 1 1 | 7 2 | 51 | | -0.236220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061093 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035402 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.050865 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033973 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029288 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035592 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031639 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
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= 0.247015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128139 3.486844
2 0.219760 5.979975
3 0.247015 6.721624
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 -7.692137835337893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.0139 % / 1.1745 %
||T1||/||T2|| : 9.1183
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 | | 0.768384 |
| 1 1 | 3 2 | 47 | | 0.528585 |
| 1 1 | 7 2 | 51 | | -0.225744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.0059 % / 1.6983 %
||T1||/||T2|| : 7.5947
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 | | 0.847720 |
| 1 1 | 4 2 | 48 | | 0.305492 |
| 1 1 | 6 2 | 50 | | 0.240552 |
| 1 1 | 7 2 | 51 | | 0.253958 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044245 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039635 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034270 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044961 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.040250 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029803 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034635 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027334 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026109
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8749 %
Double Excitation Contribution (+/-): 0.0086 % / 2.1165 %
||T1||/||T2|| : 6.7865
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 | | -0.607093 |
| 1 1 | 3 2 | 47 | | 0.701838 |
| 1 1 | 6 2 | 50 | | 0.215112 |
| 1 1 | 7 2 | 51 | | -0.236220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.061093 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035402 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | -0.050865 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033973 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029288 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035592 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031639 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029155
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= 0.219760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128138 3.486815
2 0.219760 5.979965
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 -7.719393309056811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.0139 % / 1.1745 %
||T1||/||T2|| : 9.1183
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 | | 0.768384 |
| 1 1 | 3 2 | 47 | | 0.528585 |
| 1 1 | 7 2 | 51 | | -0.225744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9800 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2958 %
Double Excitation Contribution (+/-): 0.0059 % / 1.6983 %
||T1||/||T2|| : 7.5947
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 | | 0.847721 |
| 1 1 | 4 2 | 48 | | 0.305492 |
| 1 1 | 6 2 | 50 | | 0.240552 |
| 1 1 | 7 2 | 51 | | 0.253959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.044245 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.039635 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034270 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044961 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.040250 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | 0.029803 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.034635 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027334 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.030770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198289
Printed all double excitations greater than 0.026109
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.128138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.128135 3.486721
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 -7.811018356018836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8116 %
Double Excitation Contribution (+/-): 0.0139 % / 1.1745 %
||T1||/||T2|| : 9.1183
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 | | 0.768384 |
| 1 1 | 3 2 | 47 | | 0.528585 |
| 1 1 | 7 2 | 51 | | -0.225744 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022624 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035071 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.033946 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033606 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | 0.026483 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.024091 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.028308 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021803
*******************************************************************************
--------------------------
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= 0.310371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808516556 4.9212238850
2 0.2635644416 7.1719532850
3 0.3100853261 8.4378509467
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.758301335201609
@@ 2 2 -7.675588549164297
@@ 2 3 -7.629067664670115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697514 |
| 2 1 | 2 2 | 26 | | -0.590211 |
| 2 1 | 3 2 | 27 | | -0.191869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6406 %
Double Excitation Contribution : 8.3594 %
||T1||/||T2|| : 3.3110
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 | | 0.644850 |
| 2 1 | 2 2 | 26 | | 0.646461 |
| 2 1 | 4 2 | 28 | | -0.273367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2596 %
Double Excitation Contribution : 8.7404 %
||T1||/||T2|| : 3.2313
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 | | 0.922158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191060
Printed all double excitations greater than 0.059128
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= 0.310085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180852 4.921224
2 0.263564 7.171954
3 0.310085 8.437851
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 -7.629067649145646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697514 |
| 2 1 | 2 2 | 26 | | -0.590211 |
| 2 1 | 3 2 | 27 | | -0.191869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6406 %
Double Excitation Contribution : 8.3594 %
||T1||/||T2|| : 3.3110
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 | | 0.644850 |
| 2 1 | 2 2 | 26 | | 0.646461 |
| 2 1 | 4 2 | 28 | | -0.273367 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2596 %
Double Excitation Contribution : 8.7404 %
||T1||/||T2|| : 3.2313
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 | | 0.922158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191060
Printed all double excitations greater than 0.059128
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= 0.263564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180855 4.921319
2 0.263567 7.172027
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.675585838130015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697519 |
| 2 1 | 2 2 | 26 | | -0.590206 |
| 2 1 | 3 2 | 27 | | -0.191868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6406 %
Double Excitation Contribution : 8.3594 %
||T1||/||T2|| : 3.3110
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 | | 0.644845 |
| 2 1 | 2 2 | 26 | | 0.646466 |
| 2 1 | 4 2 | 28 | | -0.273369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062697 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070678 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083664 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070755 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062453 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077850 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057825
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180861 4.921483
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.758291827266324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697519 |
| 2 1 | 2 2 | 26 | | -0.590206 |
| 2 1 | 3 2 | 27 | | -0.191868 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
*******************************************************************************
--------------------------
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= 0.302497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609907800 4.3807819698
2 0.2563520340 6.9756936893
3 0.3022708420 8.2252080160
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.778162210747287
@@ 2 2 -7.682800956816315
@@ 2 3 -7.636882148824926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619433 |
| 2 1 | 2 2 | 26 | | 0.642649 |
| 2 1 | 3 2 | 27 | | 0.289176 |
| 2 1 | 4 2 | 28 | | -0.285307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0711 %
||T1||/||T2|| : 6.8634
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 | | 0.761594 |
| 2 1 | 2 2 | 26 | | 0.515920 |
| 2 1 | 4 2 | 28 | | -0.296918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0544 %
||T1||/||T2|| : 6.8919
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 | | -0.363416 |
| 2 1 | 3 2 | 27 | | 0.896837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
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= 0.302271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160991 4.380782
2 0.256352 6.975694
3 0.302271 8.225208
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 -7.636882153662778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619433 |
| 2 1 | 2 2 | 26 | | 0.642649 |
| 2 1 | 3 2 | 27 | | 0.289176 |
| 2 1 | 4 2 | 28 | | -0.285306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0711 %
||T1||/||T2|| : 6.8634
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 | | 0.761594 |
| 2 1 | 2 2 | 26 | | 0.515920 |
| 2 1 | 4 2 | 28 | | -0.296918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0544 %
||T1||/||T2|| : 6.8919
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 | | -0.363416 |
| 2 1 | 3 2 | 27 | | 0.896837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
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= 0.256352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160990 4.380763
2 0.256351 6.975671
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 -7.682801807817239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619435 |
| 2 1 | 2 2 | 26 | | 0.642647 |
| 2 1 | 3 2 | 27 | | 0.289175 |
| 2 1 | 4 2 | 28 | | -0.285306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0711 %
||T1||/||T2|| : 6.8634
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 | | 0.761592 |
| 2 1 | 2 2 | 26 | | 0.515922 |
| 2 1 | 4 2 | 28 | | -0.296918 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038037 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 |
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160989 4.380727
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 -7.778164221798239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619435 |
| 2 1 | 2 2 | 26 | | 0.642647 |
| 2 1 | 3 2 | 27 | | 0.289175 |
| 2 1 | 4 2 | 28 | | -0.285306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
*******************************************************************************
--------------------------
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= 0.310371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1808516556 4.9212238850
2 0.2635644416 7.1719532850
3 0.3100853261 8.4378509467
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.758301335201609
@@ 3 2 -7.675588549164299
@@ 3 3 -7.629067664670110
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697514 |
| 3 1 | 2 2 | 26 | | -0.590211 |
| 3 1 | 3 2 | 27 | | -0.191869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6406 %
Double Excitation Contribution : 8.3594 %
||T1||/||T2|| : 3.3110
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 | | 0.644850 |
| 3 1 | 2 2 | 26 | | 0.646461 |
| 3 1 | 4 2 | 28 | | -0.273367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2596 %
Double Excitation Contribution : 8.7404 %
||T1||/||T2|| : 3.2313
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 | | 0.922158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191060
Printed all double excitations greater than 0.059128
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= 0.310085
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180852 4.921224
2 0.263564 7.171954
3 0.310085 8.437851
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 -7.629067649145640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697514 |
| 3 1 | 2 2 | 26 | | -0.590211 |
| 3 1 | 3 2 | 27 | | -0.191869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072025 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065448 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077226 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086899 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068638 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6406 %
Double Excitation Contribution : 8.3594 %
||T1||/||T2|| : 3.3110
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 | | 0.644850 |
| 3 1 | 2 2 | 26 | | 0.646461 |
| 3 1 | 4 2 | 28 | | -0.273367 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062698 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070679 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083665 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070756 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062452 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077849 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057825
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2596 %
Double Excitation Contribution : 8.7404 %
||T1||/||T2|| : 3.2313
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 | | 0.922158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.086288 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.071476 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | -0.079576 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.101671 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123704 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.097552 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | 0.067742 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.084169 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062997 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.070603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.191060
Printed all double excitations greater than 0.059128
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= 0.263564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180855 4.921319
2 0.263567 7.172027
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.675585838130019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697519 |
| 3 1 | 2 2 | 26 | | -0.590206 |
| 3 1 | 3 2 | 27 | | -0.191868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6406 %
Double Excitation Contribution : 8.3594 %
||T1||/||T2|| : 3.3110
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 | | 0.644845 |
| 3 1 | 2 2 | 26 | | 0.646466 |
| 3 1 | 4 2 | 28 | | -0.273369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.062697 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.070678 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083664 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.070755 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | -0.057906 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063693 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | -0.062453 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067827 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077850 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191458
Printed all double excitations greater than 0.057825
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.180855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.180861 4.921483
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.758291827266323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0278 %
Double Excitation Contribution : 8.9722 %
||T1||/||T2|| : 3.1852
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 | | 0.697519 |
| 3 1 | 2 2 | 26 | | -0.590206 |
| 3 1 | 3 2 | 27 | | -0.191868 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.072026 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | -0.065449 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077227 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086900 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068639 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.064942 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.067050 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.070855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.190817
Printed all double excitations greater than 0.059907
*******************************************************************************
--------------------------
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= 0.302497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1609907800 4.3807819698
2 0.2563520340 6.9756936893
3 0.3022708420 8.2252080160
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.778162210747285
@@ 3 2 -7.682800956816317
@@ 3 3 -7.636882148824924
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619433 |
| 3 1 | 2 2 | 26 | | 0.642649 |
| 3 1 | 3 2 | 27 | | 0.289176 |
| 3 1 | 4 2 | 28 | | -0.285307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0711 %
||T1||/||T2|| : 6.8634
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 | | 0.761594 |
| 3 1 | 2 2 | 26 | | 0.515920 |
| 3 1 | 4 2 | 28 | | -0.296918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0544 %
||T1||/||T2|| : 6.8919
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 | | -0.363416 |
| 3 1 | 3 2 | 27 | | 0.896837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
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= 0.302271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160991 4.380782
2 0.256352 6.975694
3 0.302271 8.225208
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 -7.636882153662776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619433 |
| 3 1 | 2 2 | 26 | | 0.642649 |
| 3 1 | 3 2 | 27 | | 0.289176 |
| 3 1 | 4 2 | 28 | | -0.285306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0711 %
||T1||/||T2|| : 6.8634
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 | | 0.761594 |
| 3 1 | 2 2 | 26 | | 0.515920 |
| 3 1 | 4 2 | 28 | | -0.296918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038038 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9381 %
Double Excitation Contribution (+/-): 0.0075 % / 2.0544 %
||T1||/||T2|| : 6.8919
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 | | -0.363416 |
| 3 1 | 3 2 | 27 | | 0.896837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.044230 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.029019 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | 0.040261 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.044293 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.051318 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.044016 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | -0.032227 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.034352 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.032152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.197927
Printed all double excitations greater than 0.028719
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= 0.256352
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160990 4.380763
2 0.256351 6.975671
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 -7.682801807817241
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619435 |
| 3 1 | 2 2 | 26 | | 0.642647 |
| 3 1 | 3 2 | 27 | | 0.289175 |
| 3 1 | 4 2 | 28 | | -0.285306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9213 %
Double Excitation Contribution (+/-): 0.0076 % / 2.0711 %
||T1||/||T2|| : 6.8634
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 | | 0.761592 |
| 3 1 | 2 2 | 26 | | 0.515922 |
| 3 1 | 4 2 | 28 | | -0.296918 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.038037 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.036016 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.042361 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050872 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.041734 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | -0.030550 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034387 |
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | -0.030565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028835
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.160990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.160989 4.380727
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 -7.778164221798239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4782 %
Double Excitation Contribution (+/-): 0.0104 % / 1.5114 %
||T1||/||T2|| : 8.0445
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 | | -0.619435 |
| 3 1 | 2 2 | 26 | | 0.642647 |
| 3 1 | 3 2 | 27 | | 0.289175 |
| 3 1 | 4 2 | 28 | | -0.285306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027068 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.024706 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030241 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034900 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028598 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.025129 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.028242 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031750 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.025621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024672
*******************************************************************************
--------------------------
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= 0.583440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3075667155 8.3693160669
2 0.5482528374 14.9187186027
3 0.5822121608 15.8427987981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.631586275236512
@@ 4 2 -7.390900153383784
@@ 4 3 -7.356940830025866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3176 %
Double Excitation Contribution : 8.6824 %
||T1||/||T2|| : 3.2431
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 | | 0.943571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092173 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067710 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.084066 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101807 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116407 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094286 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073485 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076953 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191120
Printed all double excitations greater than 0.058932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5563 %
Double Excitation Contribution : 42.4437 %
||T1||/||T2|| : 1.1645
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 | | 0.484216 |
| 4 1 | 3 2 | 14 | | 0.557857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.165677 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.165677 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.236787 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.158407 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154734 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.158407 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8687
Printed all single excitations greater than 0.151732
Printed all double excitations greater than 0.130298
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2685 %
Double Excitation Contribution : 19.7315 %
||T1||/||T2|| : 2.0169
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 | | -0.815646 |
| 4 1 | 3 2 | 14 | | 0.364762 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.106590 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.106590 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.116074 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094506 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094506 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.089987 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.094285 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.179185
Printed all double excitations greater than 0.088840
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= 0.582212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307567 8.369318
2 0.548254 14.918745
3 0.582213 15.842809
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 -7.356940467509597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3176 %
Double Excitation Contribution : 8.6824 %
||T1||/||T2|| : 3.2431
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 | | 0.943571 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092173 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067710 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.084066 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101807 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116407 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094286 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073485 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076953 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191120
Printed all double excitations greater than 0.058932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5569 %
Double Excitation Contribution : 42.4431 %
||T1||/||T2|| : 1.1645
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 | | 0.484228 |
| 4 1 | 3 2 | 14 | | 0.557852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.165676 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.165676 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.236785 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.158405 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154733 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.158405 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8687
Printed all single excitations greater than 0.151732
Printed all double excitations greater than 0.130297
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2679 %
Double Excitation Contribution : 19.7321 %
||T1||/||T2|| : 2.0169
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 | | -0.815639 |
| 4 1 | 3 2 | 14 | | 0.364770 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.106593 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.106593 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.116077 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.094508 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.094508 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.089986 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.094285 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.102805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.179185
Printed all double excitations greater than 0.088842
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= 0.548254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307569 8.369374
2 0.548280 14.919458
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.390872968035741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3176 %
Double Excitation Contribution : 8.6824 %
||T1||/||T2|| : 3.2431
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 | | 0.943572 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092174 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067710 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.084067 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101808 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116407 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094286 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073485 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076954 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191121
Printed all double excitations greater than 0.058932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.5569 %
Double Excitation Contribution : 42.4431 %
||T1||/||T2|| : 1.1645
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 | | 0.484228 |
| 4 1 | 3 2 | 14 | | 0.557852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.165676 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.165676 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.236785 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.158405 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.154733 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.158405 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.154733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8687
Printed all single excitations greater than 0.151732
Printed all double excitations greater than 0.130297
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307584 8.369774
Converged root to diff. -0.000015 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.631569429797442
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3265 %
Double Excitation Contribution : 8.6735 %
||T1||/||T2|| : 3.2449
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 | | 0.943619 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.092085 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.067661 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | -0.083993 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.101744 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116342 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.094255 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | 0.073450 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.076941 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.072916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.191130
Printed all double excitations greater than 0.058902
*******************************************************************************
--------------------------
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= 0.586420
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3074610134 8.3664397659
2 0.5644409403 15.3592192901
3 0.5861646718 15.9503520954
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.631691977356619
@@ 4 2 -7.374712050490549
@@ 4 3 -7.352988318955275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8361 %
Double Excitation Contribution (+/-): 0.0071 % / 2.1568 %
||T1||/||T2|| : 6.7241
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 | | 0.976026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047011 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034552 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043048 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051584 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059920 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048466 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037943 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039538 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030223 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.0084 % / 2.0363 %
||T1||/||T2|| : 6.9215
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 | | -0.762934 |
| 4 1 | 3 2 | 14 | | -0.602833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035932 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032665 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039323 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043463 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034423 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029993 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029394 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029366 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8156 %
Double Excitation Contribution (+/-): 0.0079 % / 2.1765 %
||T1||/||T2|| : 6.6917
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 | | -0.613883 |
| 4 1 | 3 2 | 14 | | 0.770821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032945 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036304 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029563 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036097 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032924 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038435 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045753 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037368 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029560
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= 0.586165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307461 8.366440
2 0.564441 15.359219
3 0.586165 15.950352
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 -7.352988324252641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8361 %
Double Excitation Contribution (+/-): 0.0071 % / 2.1568 %
||T1||/||T2|| : 6.7241
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 | | 0.976026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047011 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034552 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043048 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051584 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059920 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048466 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037943 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039538 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030223 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.0084 % / 2.0363 %
||T1||/||T2|| : 6.9215
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 | | -0.762934 |
| 4 1 | 3 2 | 14 | | -0.602833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035932 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032665 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039323 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043463 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034423 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029993 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029394 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029366 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8156 %
Double Excitation Contribution (+/-): 0.0079 % / 2.1765 %
||T1||/||T2|| : 6.6917
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 | | -0.613883 |
| 4 1 | 3 2 | 14 | | 0.770821 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032945 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036304 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.029563 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.036097 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | 0.032924 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.038435 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045753 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.037368 |
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | 0.030265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029560
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= 0.564441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307460 8.366424
2 0.564440 15.359207
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 -7.374712494664919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8361 %
Double Excitation Contribution (+/-): 0.0071 % / 2.1568 %
||T1||/||T2|| : 6.7241
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 | | 0.976026 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.047011 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034552 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043048 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051584 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059920 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048466 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037943 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039538 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030223 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029420
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.0084 % / 2.0363 %
||T1||/||T2|| : 6.9215
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 | | -0.762934 |
| 4 1 | 3 2 | 14 | | -0.602833 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.035932 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032665 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.039323 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.043463 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.034423 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029993 |
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029394 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.029366 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | 0.033614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028599
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.307460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307471 8.366702
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.631682347448628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8384 %
Double Excitation Contribution (+/-): 0.0071 % / 2.1545 %
||T1||/||T2|| : 6.7277
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 | | 0.976038 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046961 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.034524 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | 0.043006 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.051549 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059885 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.048451 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | -0.037926 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.039531 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.030225 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.037759 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029405
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.8633986983
Total MP2 energy: -7.9266736241
Total CC2 energy: -7.9267820693
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1493306 | 4.06349 | 32774.273 | 96.47 |
| ^1A1 | 2 | 0.2408361 | 6.55348 | 52857.416 | 95.56 |
| ^1A1 | 3 | 0.2559795 | 6.96556 | 56181.003 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1308845 | 3.56155 | 28725.820 | 99.49 |
| ^3A1 | 2 | 0.2242735 | 6.10279 | 49222.349 | 99.23 |
| ^3A1 | 3 | 0.2517913 | 6.85159 | 55261.812 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1893007 | 5.15113 | 41546.691 | 95.67 |
| ^1B1 | 2 | 0.2694208 | 7.33131 | 59131.028 | 95.51 |
| ^1B1 | 3 | 0.3184315 | 8.66496 | 69887.630 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1659141 | 4.51475 | 36413.925 | 99.47 |
| ^3B1 | 2 | 0.2612260 | 7.10832 | 57332.472 | 98.90 |
| ^3B1 | 3 | 0.3095267 | 8.42265 | 67933.248 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1893007 | 5.15113 | 41546.691 | 95.67 |
| ^1B2 | 2 | 0.2694208 | 7.33131 | 59131.028 | 95.51 |
| ^1B2 | 3 | 0.3184315 | 8.66496 | 69887.630 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1659141 | 4.51475 | 36413.925 | 99.47 |
| ^3B2 | 2 | 0.2612260 | 7.10832 | 57332.472 | 98.90 |
| ^3B2 | 3 | 0.3095267 | 8.42265 | 67933.248 | 99.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3147003 | 8.56343 | 69068.731 | 95.53 |
| ^1A2 | 2 | 0.5729066 | 15.58958 | 125738.467 | 95.15 |
| ^1A2 | 3 | 0.5961831 | 16.22297 | 130847.071 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3155786 | 8.58733 | 69261.501 | 99.08 |
| ^3A2 | 2 | 0.5724611 | 15.57746 | 125640.682 | 99.19 |
| ^3A2 | 3 | 0.5953048 | 16.19907 | 130654.299 | 99.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7774514912
2 ^1A1 -7.6859459580
3 ^1A1 -7.6708025818
1 ^3A1 -7.7958976019
2 ^3A1 -7.7025085412
3 ^3A1 -7.6749907260
1 ^1B1 -7.7374814138
2 ^1B1 -7.6573612808
3 ^1B1 -7.6083505919
1 ^3B1 -7.7608680179
2 ^3B1 -7.6655561034
3 ^3B1 -7.6172554124
1 ^1B2 -7.7374814138
2 ^1B2 -7.6573612808
3 ^1B2 -7.6083505919
1 ^3B2 -7.7608680179
2 ^3B2 -7.6655561034
3 ^3B2 -7.6172554124
1 ^1A2 -7.6120817704
2 ^1A2 -7.3538754537
3 ^1A2 -7.3305989415
1 ^3A2 -7.6112034457
2 ^3A2 -7.3543209974
3 ^3A2 -7.3314772745
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.9267820693
Total CCSD energy: -7.9389105615
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1413755 | 3.84702 | 31028.334 | 91.98 |
| ^1A1 | 2 | 0.2341340 | 6.37111 | 51386.474 | 91.46 |
| ^1A1 | 3 | 0.2509705 | 6.82926 | 55081.668 | 92.55 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1281645 | 3.48753 | 28128.866 | 98.85 |
| ^3A1 | 2 | 0.2199344 | 5.98472 | 48270.014 | 98.34 |
| ^3A1 | 3 | 0.2472472 | 6.72794 | 54264.484 | 97.93 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1812266 | 4.93143 | 39774.646 | 91.26 |
| ^1B1 | 2 | 0.2638545 | 7.17985 | 57909.367 | 91.84 |
| ^1B1 | 3 | 0.3103710 | 8.44562 | 68118.555 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1611435 | 4.38494 | 35366.900 | 98.52 |
| ^3B1 | 2 | 0.2565870 | 6.98209 | 56314.330 | 97.97 |
| ^3B1 | 3 | 0.3024973 | 8.23137 | 66390.477 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1812266 | 4.93143 | 39774.646 | 91.26 |
| ^1B2 | 2 | 0.2638545 | 7.17985 | 57909.367 | 91.84 |
| ^1B2 | 3 | 0.3103710 | 8.44562 | 68118.555 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1611435 | 4.38494 | 35366.900 | 98.52 |
| ^3B2 | 2 | 0.2565870 | 6.98209 | 56314.330 | 97.97 |
| ^3B2 | 3 | 0.3024973 | 8.23137 | 66390.477 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3078570 | 8.37722 | 67566.803 | 91.52 |
| ^1A2 | 2 | 0.5516353 | 15.01076 | 121069.961 | 65.40 |
| ^1A2 | 3 | 0.5834399 | 15.87621 | 128050.263 | 83.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3076987 | 8.37291 | 67532.049 | 97.89 |
| ^3A2 | 2 | 0.5646638 | 15.36528 | 123929.376 | 98.01 |
| ^3A2 | 3 | 0.5864203 | 15.95731 | 128704.376 | 97.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7975350661
2 ^1A1 -7.7047765559
3 ^1A1 -7.6879400121
1 ^3A1 -7.8107460146
2 ^3A1 -7.7189761950
3 ^3A1 -7.6916633800
1 ^1B1 -7.7576839376
2 ^1B1 -7.6750560704
3 ^1B1 -7.6285395861
1 ^3B1 -7.7777671059
2 ^3B1 -7.6823235900
3 ^3B1 -7.6364132887
1 ^1B2 -7.7576839376
2 ^1B2 -7.6750560704
3 ^1B2 -7.6285395861
1 ^3B2 -7.7777671059
2 ^3B2 -7.6823235900
3 ^3B2 -7.6364132887
1 ^1A2 -7.6310535513
2 ^1A2 -7.3872752268
3 ^1A2 -7.3554706265
1 ^3A2 -7.6312119029
2 ^3A2 -7.3742467702
3 ^3A2 -7.3524902706
Total SCF energy: -7.8633986983
Total RSTAR energy: -7.9389105615
Total CC3 energy: -7.9391529908
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1409352 | 3.83504 | 30931.701 | 91.72 |
| ^1A1 | 2 | 0.2338151 | 6.36243 | 51316.492 | 91.28 |
| ^1A1 | 3 | 0.2506895 | 6.82161 | 55019.991 | 92.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1281346 | 3.48672 | 28122.301 | 98.81 |
| ^3A1 | 2 | 0.2197597 | 5.97997 | 48231.675 | 98.30 |
| ^3A1 | 3 | 0.2470152 | 6.72162 | 54213.560 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1808612 | 4.92148 | 39694.437 | 91.03 |
| ^1B1 | 2 | 0.2635672 | 7.17203 | 57846.303 | 91.64 |
| ^1B1 | 3 | 0.3100853 | 8.43785 | 68055.865 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1609888 | 4.38073 | 35332.950 | 98.48 |
| ^3B1 | 2 | 0.2563512 | 6.97567 | 56262.581 | 97.92 |
| ^3B1 | 3 | 0.3022708 | 8.22521 | 66340.780 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1808612 | 4.92148 | 39694.437 | 91.03 |
| ^1B2 | 2 | 0.2635672 | 7.17203 | 57846.303 | 91.64 |
| ^1B2 | 3 | 0.3100853 | 8.43785 | 68055.865 | 91.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1609888 | 4.38073 | 35332.950 | 98.48 |
| ^3B2 | 2 | 0.2563512 | 6.97567 | 56262.581 | 97.92 |
| ^3B2 | 3 | 0.3022708 | 8.22521 | 66340.780 | 97.94 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3075836 | 8.36977 | 67506.788 | 91.33 |
| ^1A2 | 2 | 0.5482800 | 14.91946 | 120333.555 | 57.56 |
| ^1A2 | 3 | 0.5822125 | 15.84281 | 127780.878 | 80.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3074706 | 8.36670 | 67482.005 | 97.84 |
| ^3A2 | 2 | 0.5644405 | 15.35921 | 123880.369 | 97.96 |
| ^3A2 | 3 | 0.5861647 | 15.95035 | 128648.273 | 97.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.7982177890
2 ^1A1 -7.7053378485
3 ^1A1 -7.6884634634
1 ^3A1 -7.8110183560
2 ^3A1 -7.7193933091
3 ^3A1 -7.6921378353
1 ^1B1 -7.7582918273
2 ^1B1 -7.6755858381
3 ^1B1 -7.6290676491
1 ^3B1 -7.7781642218
2 ^3B1 -7.6828018078
3 ^3B1 -7.6368821537
1 ^1B2 -7.7582918273
2 ^1B2 -7.6755858381
3 ^1B2 -7.6290676491
1 ^3B2 -7.7781642218
2 ^3B2 -7.6828018078
3 ^3B2 -7.6368821537
1 ^1A2 -7.6315694298
2 ^1A2 -7.3908729680
3 ^1A2 -7.3569404675
1 ^3A2 -7.6316823474
2 ^3A2 -7.3747124947
3 ^3A2 -7.3529883243
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2118.276 539.830
Date and time (Linux) : Sat Jan 18 07:31:00 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 35 minutes 21 seconds
Total wall time used in DALTON: 9 minutes 1 second
Date and time (Linux) : Sat Jan 18 07:31:00 2020
Host name : nazare094.cluster
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