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BSE-PES/Data/diatomics/LIH/QZ/lih_lih-15.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 1.500
*******************************************************************
*********** 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 -0.18840597 Isotope 1
1 : 0.00000000 0.00000000 1.31159403 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 -0.1884059732
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "H " and "Li ".
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: H Li 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 0.555237 0.000000 1.000000 0.000000
IC 0.555237 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 910204.79 MHz ( 30.361164 cm-1)
@ Nuclear repulsion energy : 2.000000000000 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 0.74637611 1.89709871 6.32804016
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 1.33 seconds
Total CPU time used in HERMIT: 1.49 seconds
Total wall time used in HERMIT: 0.38 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
-2.557602 -0.520909 -0.156203 -0.069286
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 0.80 seconds
WALL time used in FORMSUP is 0.21 seconds
@ 1 -7.68521570793 1.21D+00 -7.69D+00 2 0 0 0
Virial theorem: -V/T = 1.861617
@ MULPOP Li 0.57; H -0.57;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -7.73163145359 2.09D-01 -4.64D-02 2 0 0 0
Virial theorem: -V/T = 1.898703
@ MULPOP Li 0.22; H -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -7.73770951663 6.51D-02 -6.08D-03 2 0 0 0
Virial theorem: -V/T = 1.902869
@ MULPOP Li 0.22; H -0.22;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -7.73924440832 2.43D-02 -1.53D-03 2 0 0 0
Virial theorem: -V/T = 1.904220
@ MULPOP Li 0.25; H -0.25;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -7.73961324312 5.25D-03 -3.69D-04 2 0 0 0
Virial theorem: -V/T = 1.904723
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 6 -7.73963504539 7.35D-04 -2.18D-05 2 0 0 0
Virial theorem: -V/T = 1.904783
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 7 -7.73963541306 8.44D-05 -3.68D-07 2 0 0 0
Virial theorem: -V/T = 1.904802
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 8 -7.73963541532 1.12D-05 -2.26D-09 2 0 0 0
Virial theorem: -V/T = 1.904802
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 9 -7.73963541535 1.63D-06 -3.53D-11 2 0 0 0
Virial theorem: -V/T = 1.904802
@ MULPOP Li 0.27; H -0.27;
-----------------------------------------------------------------------------
@ 10 -7.73963541535 3.96D-07 -8.92D-13 2 0 0 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -7.739635415354 3.96D-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 -2.48342957 -0.31145200 0.00120642 0.04898936 0.05877679
0.14716197 0.17212800 0.18201422 0.18789971 0.35718648
0.39168753 0.44574812 0.46307227 0.46948630 0.50967759
0.69008312 0.80638833 0.93327580 1.00310071 1.02122769
1.15147943 1.23114035
2 B1 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252
0.49639914 0.50550228 0.63244866 0.98145207 1.19720370
1.25502210 1.26123470 1.29710602 1.35928067 1.75830852
2.00012578 2.81679719 3.63770756 4.35276028 5.42500250
3 B2 0.03157955 0.10395225 0.17860416 0.27788525 0.45489252
0.49639914 0.50550228 0.63244866 0.98145207 1.19720370
1.25502210 1.26123470 1.29710602 1.35928067 1.75830852
2.00012578 2.81679719 3.63770756 4.35276028 5.42500250
4 A2 0.17212800 0.46307227 0.50967759 1.00310071 1.23114035
1.25512496 1.33114059 1.97827942 3.12014697 6.35690994
8.90130983
E(LUMO) : 0.00120642 au (symmetry 1)
- E(HOMO) : -0.31145200 au (symmetry 1)
------------------------------------------
gap : 0.31265842 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 1.239 0.326
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -7.739635415354
@ Nuclear repulsion: 2.000000000000
@ Electronic energy: -9.739635415354
@ Final gradient norm: 0.000000395681
Date and time (Linux) : Sat Jan 18 07:22:01 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 0.9900 0.0092 0.0050 -0.0134 0.0423 0.0025 -0.0000
2 Li :s 0.0034 0.3979 0.0539 0.0247 -0.0190 -0.0796 -0.0000
3 Li :s 0.0225 -0.0143 12.6212 -14.3566 38.7734 -41.6354 -0.0000
4 Li :s 0.0291 0.3826 -20.4667 34.8873 -60.8725 76.8569 0.0000
5 Li :s -0.0009 0.0103 2.7216 -3.9663 5.6102 -4.8814 -0.0000
6 Li :pz 0.0082 0.1667 -0.0514 0.0278 0.0562 -0.0082 -0.0000
7 Li :pz -0.0041 0.0725 -0.0860 2.5635 0.8946 6.2449 0.0000
8 Li :pz -0.0005 0.0516 0.2142 1.4836 1.9138 0.9373 -0.0000
9 Li :pz 0.0000 0.0019 -0.5626 -1.3687 -1.0583 -0.6194 -0.0000
10 Li :dxx -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 -0.4126
11 Li :dyy -0.0027 -0.0042 -0.0151 -0.0344 -0.0406 -0.0258 0.4126
12 Li :dzz 0.0011 0.0088 -0.0661 0.1133 -0.2024 0.4990 0.0000
13 Li :dxx -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 1.8477
14 Li :dyy -0.0104 -0.0011 0.2412 -0.4194 0.4382 -2.5035 -1.8477
15 Li :dzz -0.0057 0.0063 0.3165 -0.4464 1.0292 -1.8495 -0.0000
16 Li :dxx -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 -0.9122
17 Li :dyy -0.0043 -0.0308 2.2624 -3.8899 6.7934 -8.8772 0.9122
18 Li :dzz -0.0052 -0.0280 2.4555 -3.5206 7.1466 -10.4276 -0.0000
19 Li :fxxz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 -0.0144
20 Li :fyyz 0.0000 0.0070 0.0305 -0.0854 0.0534 -0.4514 0.0144
21 Li :fzzz 0.0005 0.0098 0.0160 -0.0694 0.0269 -0.2676 -0.0000
22 Li :fxxz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 0.0412
23 Li :fyyz 0.0000 0.0047 0.0484 -0.1706 0.0633 -0.9633 -0.0412
24 Li :fzzz -0.0002 0.0044 0.0821 -0.1109 0.1671 -1.0414 -0.0000
25 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 -0.1405
26 Li :g500 0.0009 -0.0002 -0.0145 -0.0019 -0.0225 0.1147 -0.0000
27 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 -0.1409
28 Li :g500 0.0004 -0.0001 -0.0073 -0.0010 -0.0113 0.0573 0.1405
29 Li :g500 0.0003 -0.0007 -0.0184 0.0173 -0.0594 0.1046 0.1409
30 Li :g500 -0.0002 -0.0001 -0.0096 0.0225 -0.0418 0.0557 0.0000
31 H :s 0.1776 0.9109 -0.1347 0.1341 0.1582 -0.1478 0.0000
32 H :s -0.0372 -0.0291 0.0588 -0.0183 0.1045 -0.3590 -0.0000
33 H :s -0.0833 -0.1403 0.2200 -1.5183 -0.0400 -6.0816 -0.0000
34 H :s -0.0434 -0.0494 -2.0080 -3.6483 -6.3688 9.5638 0.0000
35 H :pz -0.0150 -0.0045 0.0121 -0.0413 0.0067 -0.1514 -0.0000
36 H :pz 0.0313 -0.0012 -0.0441 0.1609 -0.0368 0.6233 0.0000
37 H :pz 0.0008 -0.0189 -0.0714 0.1986 -0.1322 0.9388 0.0000
41 H :dxx -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 0.0015
42 H :dyy -0.0019 -0.0004 0.0093 0.0060 0.0214 -0.0345 -0.0015
43 H :dzz -0.0040 0.0021 0.0100 -0.0089 0.0217 -0.0669 -0.0000
44 H :fxxz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 0.0002
45 H :fyyz -0.0033 -0.0014 0.0038 -0.0145 0.0022 -0.0521 -0.0002
46 H :fzzz -0.0037 -0.0016 0.0041 -0.0145 0.0025 -0.0535 -0.0000
Orbital 8 9 10 11 12
1 Li :s 0.0779 -0.0305 -0.0254 -0.1433 -0.0484
2 Li :s 0.2805 -0.0921 -0.2161 -0.3886 0.0757
3 Li :s 45.4506 -49.4015 83.8839 2.5015 -31.2570
4 Li :s -85.0130 48.8326-131.6201 -42.7980 48.3962
5 Li :s 5.7632 -2.3433 5.4391 2.7132 -2.5776
6 Li :pz -0.0305 0.1012 -0.0143 -0.0649 -0.0471
7 Li :pz -0.1979 -4.3836 -14.1176 -1.0893 -8.5017
8 Li :pz -0.7699 -5.5360 2.4569 -4.0955 -0.4829
9 Li :pz 0.1136 1.3895 -0.1293 0.6140 0.2461
10 Li :dxx 0.0780 0.0668 0.6099 -0.0863 -0.2845
11 Li :dyy 0.0780 0.0668 0.6099 -0.0863 -0.2845
12 Li :dzz -0.0258 0.5590 -2.6179 2.2364 -0.4706
13 Li :dxx -0.6026 -0.6608 4.5162 -0.9589 4.3216
14 Li :dyy -0.6026 -0.6608 4.5162 -0.9589 4.3216
15 Li :dzz 0.5231 -2.5402 10.0124 -8.7455 0.7677
16 Li :dxx 10.0373 -5.9617 17.4073 4.5650 -6.1251
17 Li :dyy 10.0373 -5.9617 17.4073 4.5650 -6.1251
18 Li :dzz 8.6937 -7.9467 20.0869 3.2286 -4.3860
19 Li :fxxz -0.0608 -0.1002 1.2280 -0.2143 0.5325
20 Li :fyyz -0.0608 -0.1002 1.2280 -0.2143 0.5325
21 Li :fzzz 0.0051 0.0114 0.6257 0.0391 0.2567
22 Li :fxxz -0.2593 -0.2299 3.0770 -1.2856 1.3243
23 Li :fyyz -0.2593 -0.2299 3.0770 -1.2856 1.3243
24 Li :fzzz -0.2947 -0.5908 3.4380 -1.3969 1.4226
25 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861
26 Li :g500 0.0928 0.0460 0.0597 -0.0558 -0.3721
27 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714
28 Li :g500 0.0464 0.0230 0.0298 -0.0279 -0.1861
29 Li :g500 0.0135 0.1562 -0.4886 0.5872 -0.1714
30 Li :g500 -0.0255 0.1212 -0.5502 0.6434 -0.0114
31 H :s 0.0403 0.2278 -0.2208 -0.2807 -0.3351
32 H :s -0.0378 -0.2778 0.7007 0.2710 0.3573
33 H :s -1.2808 0.0267 19.4021 -7.6874 8.5435
34 H :s 7.0903 27.2138 -48.4039 39.2229 -11.6706
35 H :pz -0.0011 0.0180 0.2702 0.0977 0.1614
36 H :pz 0.0121 -0.0640 -1.1708 -0.3053 -0.6568
37 H :pz 0.0117 0.1811 -2.6915 0.3994 -0.9298
41 H :dxx -0.0014 -0.0569 0.0487 0.0672 0.0259
42 H :dyy -0.0014 -0.0569 0.0487 0.0672 0.0259
43 H :dzz 0.0107 -0.0361 0.1238 0.0820 0.0374
44 H :fxxz -0.0000 0.0087 0.0898 0.0384 0.0547
45 H :fyyz -0.0000 0.0087 0.0898 0.0384 0.0547
46 H :fzzz -0.0007 0.0071 0.0938 0.0361 0.0580
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334
2 Li :px -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893
3 Li :px -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978
4 Li :px 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347
5 Li :dxz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 -0.0000 -1.2279
6 Li :dxz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781
7 Li :dxz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385
8 Li :fxxx 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664
9 Li :fxyy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664
10 Li :fxzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 -0.0000 -0.2810
11 Li :fxxx 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445
12 Li :fxyy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445
13 Li :fxzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511
14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004
15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004
16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 -0.0000 -0.3624
17 H :px 0.0088 0.0127 -0.0075 0.0304 -0.3164 0.0000 -0.3665
18 H :px -0.0295 -0.0585 0.0169 -0.0938 1.1859 -0.0000 1.4134
19 H :px 0.3281 0.6503 0.4774 1.8101 -1.2302 0.0000 -0.0327
21 H :dxz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369
22 H :fxxx 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370
23 H :fxyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370
24 H :fxzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 0.0000 -0.1358
Orbital 8 9 10
1 Li :px 0.3050 0.0435 -0.1717
2 Li :px 7.4190 -4.5666 9.0625
3 Li :px 2.8001 -0.2804 0.8119
4 Li :px -0.7103 0.0474 -0.1717
5 Li :dxz 1.9940 -4.2621 2.4400
6 Li :dxz -1.8839 12.7369 -0.9030
7 Li :dxz 0.1518 -1.5130 -0.0004
8 Li :fxxx -0.3087 0.2377 -0.6198
9 Li :fxyy -0.3087 0.2377 -0.6198
10 Li :fxzz 0.6975 -0.2421 1.0555
11 Li :fxxx -1.1329 0.4197 -0.8119
12 Li :fxyy -1.1329 0.4197 -0.8119
13 Li :fxzz -1.2067 0.3449 -1.0543
14 Li :g500 0.2078 -1.2200 -0.1100
15 Li :g500 0.2078 -1.2200 -0.1100
16 Li :g500 0.4607 -1.4048 0.7177
17 H :px -0.0409 0.1885 0.6254
18 H :px 0.1837 -0.7755 -2.3782
19 H :px -4.3124 2.9284 -4.7943
20 H :dxz -0.0201 -0.0007 0.0010
21 H :dxz 0.1819 -0.0237 0.1146
22 H :fxxx -0.0167 0.0692 0.2296
23 H :fxyy -0.0167 0.0692 0.2296
24 H :fxzz -0.0179 0.0704 0.2236
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py 0.0195 -0.0690 -0.0217 0.1127 -0.0220 -0.0000 0.0334
2 Li :py -0.3734 -0.8443 -0.8766 -1.5221 1.1974 -0.0000 -0.7893
3 Li :py -0.6002 -2.2692 -0.4034 -3.0749 0.2195 0.0000 0.0978
4 Li :py 1.2850 1.3304 0.1375 1.0138 -0.0449 0.0000 -0.0347
5 Li :dyz -0.2260 -0.2001 -1.0562 -0.7689 1.9218 0.0000 -1.2279
6 Li :dyz 0.4856 -0.1770 3.9158 0.3865 -7.8667 0.0000 4.5781
7 Li :dyz -0.1855 0.2894 -1.8079 -0.0119 1.5793 -0.0000 -0.9385
8 Li :fxxy 0.0247 0.0415 0.0546 0.1197 0.0029 -0.2492 0.1664
9 Li :fyyy 0.0247 0.0415 0.0546 0.1197 0.0029 0.0831 0.1664
10 Li :fyzz -0.0466 -0.1009 -0.0878 -0.2871 -0.0434 0.0000 -0.2810
11 Li :fxxy 0.0772 0.1766 0.0740 0.4901 -0.2666 0.7911 -0.1445
12 Li :fyyy 0.0772 0.1766 0.0740 0.4901 -0.2666 -0.2637 -0.1445
13 Li :fyzz 0.0784 0.1676 0.1582 0.5093 0.4123 0.0000 0.7511
14 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 -0.0214 -0.3004
15 Li :g500 -0.0434 0.0031 -0.3059 -0.0646 0.6471 0.0071 -0.3004
16 Li :g500 -0.0610 -0.0330 -0.3360 -0.1641 0.6747 0.0000 -0.3624
17 H :py 0.0088 0.0127 -0.0075 0.0304 -0.3164 -0.0000 -0.3665
18 H :py -0.0295 -0.0585 0.0169 -0.0938 1.1859 0.0000 1.4134
19 H :py 0.3281 0.6503 0.4774 1.8101 -1.2302 -0.0000 -0.0327
21 H :dyz -0.0140 -0.0308 -0.0130 -0.0846 -0.0015 -0.0000 -0.0369
22 H :fxxy 0.0030 0.0054 -0.0029 0.0102 -0.1146 0.0043 -0.1370
23 H :fyyy 0.0030 0.0054 -0.0029 0.0102 -0.1146 -0.0014 -0.1370
24 H :fyzz 0.0032 0.0054 -0.0023 0.0108 -0.1187 -0.0000 -0.1358
Orbital 8 9 10
1 Li :py 0.3050 0.0435 -0.1717
2 Li :py 7.4190 -4.5666 9.0625
3 Li :py 2.8001 -0.2804 0.8119
4 Li :py -0.7103 0.0474 -0.1717
5 Li :dyz 1.9940 -4.2621 2.4400
6 Li :dyz -1.8839 12.7369 -0.9030
7 Li :dyz 0.1518 -1.5130 -0.0004
8 Li :fxxy -0.3087 0.2377 -0.6198
9 Li :fyyy -0.3087 0.2377 -0.6198
10 Li :fyzz 0.6975 -0.2421 1.0555
11 Li :fxxy -1.1329 0.4197 -0.8119
12 Li :fyyy -1.1329 0.4197 -0.8119
13 Li :fyzz -1.2067 0.3449 -1.0543
14 Li :g500 0.2078 -1.2200 -0.1100
15 Li :g500 0.2078 -1.2200 -0.1100
16 Li :g500 0.4607 -1.4048 0.7177
17 H :py -0.0409 0.1885 0.6254
18 H :py 0.1837 -0.7755 -2.3782
19 H :py -4.3124 2.9284 -4.7943
20 H :dyz -0.0201 -0.0007 0.0010
21 H :dyz 0.1819 -0.0237 0.1146
22 H :fxxy -0.0167 0.0692 0.2296
23 H :fyyy -0.0167 0.0692 0.2296
24 H :fyzz -0.0179 0.0704 0.2236
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :dxy -0.8252 -1.6040 -0.9815 3.0646 0.1296 0.0000 0.3668
2 Li :dxy 3.6955 7.5644 4.3378 -11.4974 0.2084 0.0000 -0.6729
3 Li :dxy -1.8243 -1.5939 -0.8587 1.4367 -0.0169 0.0000 0.0788
4 Li :fxyz -0.0287 0.2396 -0.4462 -0.1774 0.1712 0.0000 1.7438
5 Li :fxyz 0.0825 -0.7009 1.1380 0.0940 -0.0070 -0.0000 -1.0706
6 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 0.2887 0.0534
7 Li :g500 -0.2810 -0.5775 -0.3128 1.0774 -0.1426 -0.2887 0.0534
8 Li :g500 -0.2819 -0.5445 -0.3767 1.0653 0.6754 -0.0000 0.0916
9 H :dxy -0.0008 0.0074 -0.0122 -0.0017 0.0368 0.0000 0.0341
10 H :dxy 0.0029 -0.0531 0.0948 0.0344 -0.2634 0.0000 -0.2369
11 H :fxyz 0.0003 0.0038 -0.0062 -0.0075 -0.0043 -0.0000 0.0123
Orbital 8 9 10
1 Li :dxy -0.7944 -0.8939 0.0531
2 Li :dxy 9.9685 -0.7374 1.9157
3 Li :dxy -0.9615 0.0543 -0.1784
4 Li :fxyz 0.0144 -1.1491 0.1297
5 Li :fxyz -0.0049 0.4620 -0.0950
6 Li :g500 -1.1023 0.1503 -0.2141
7 Li :g500 -1.1023 0.1503 -0.2141
8 Li :g500 -1.1029 -0.1876 -0.2654
9 H :dxy 0.0052 -0.1643 -0.0982
10 H :dxy -0.0553 1.8244 -0.1062
11 H :fxyz 0.0161 -0.0187 1.0455
Total CPU time used in SIRIUS : 1.30 seconds
Total wall time used in SIRIUS : 0.34 seconds
Date and time (Linux) : Sat Jan 18 07:22:01 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 : -7.8055368720918645
Iter. 1: Coupled cluster CC2 energy : -7.8055329423585755
Iter. 2: Coupled cluster CC2 energy : -7.8056696174365179
Iter. 3: Coupled cluster CC2 energy : -7.8056740603769450
Iter. 4: Coupled cluster CC2 energy : -7.8056703068756335
Iter. 5: Coupled cluster CC2 energy : -7.8056711027566754
Iter. 6: Coupled cluster CC2 energy : -7.8056712349246578
Iter. 7: Coupled cluster CC2 energy : -7.8056711609284184
Iter. 8: Coupled cluster CC2 energy : -7.8056711684408615
CC2 energy converged to within 0.10D-07 is -7.805671168441
Final 2-norm of the CC vector function: 8.64175869D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7396354154
Total MP2 energy: -7.8055368721
Total CC2 energy: -7.8056711684
+--------------------------------------------+
! 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 0.1323754371 3.6021188795
2 0.2316921295 6.3046635535
3 0.2437842093 6.6337057847
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.673295731317309
@@ 1 2 -7.573979038967372
@@ 1 3 -7.561886959098880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6307 %
Double Excitation Contribution : 3.3693 %
||T1||/||T2|| : 5.3554
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 | | 0.791900 |
| 1 1 | 3 2 | 47 | | -0.519499 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.055593 |
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.041263 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.071827 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060662 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.054426 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.046123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.196602
Printed all double excitations greater than 0.036711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3308 %
Double Excitation Contribution : 4.6692 %
||T1||/||T2|| : 4.5185
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 | | -0.258552 |
| 1 1 | 2 2 | 46 | | 0.839596 |
| 1 1 | 3 2 | 47 | | -0.305771 |
| 1 1 | 6 2 | 50 | | 0.228582 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.085959 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062380 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.084102 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.075721 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.064044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195275
Printed all double excitations greater than 0.043217
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6337 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7889 %
Double Excitation Contribution : 4.2111 %
||T1||/||T2|| : 4.7693
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 | | 0.510169 |
| 1 1 | 2 2 | 46 | | 0.420919 |
| 1 1 | 3 2 | 47 | | 0.657130 |
| 1 1 | 7 2 | 51 | | 0.254330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.053255 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.056447 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.046196 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.066727 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.046661 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.058833 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.059522 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.043542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195744
Printed all double excitations greater than 0.041042
--------------------------
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 0.1126835697 3.0662759082
2 0.2145433933 5.8380227048
3 0.2396438268 6.5210402458
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.692987598779162
@@ 1 2 -7.591127775139206
@@ 1 3 -7.566027341595340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5056 %
Double Excitation Contribution (+/-): 0.0124 % / 0.4820 %
||T1||/||T2|| : 14.1874
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 | | 0.752462 |
| 1 1 | 3 2 | 47 | | -0.530663 |
| 1 1 | 7 2 | 51 | | -0.262896 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016815 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.026317 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.019579 |
| 1 1 1 1 | 8 1 2 2 | 52 45 | (-) 1371 | -0.014983 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.021357 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.015867 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.014516 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.015269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.199505
Printed all double excitations greater than 0.014062
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2073 %
Double Excitation Contribution (+/-): 0.0068 % / 0.7859 %
||T1||/||T2|| : 11.1870
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 | | 0.825406 |
| 1 1 | 4 2 | 48 | | -0.329722 |
| 1 1 | 6 2 | 50 | | 0.229807 |
| 1 1 | 7 2 | 51 | | 0.265272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.036391 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.018275 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.024463 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.028052 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.028242 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.030010 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.017839 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017807
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8032 %
Double Excitation Contribution (+/-): 0.0093 % / 1.1875 %
||T1||/||T2|| : 9.0859
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 | | 0.620544 |
| 1 1 | 3 2 | 47 | | 0.693380 |
| 1 1 | 6 2 | 50 | | -0.214235 |
| 1 1 | 7 2 | 51 | | 0.238588 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023213 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.049041 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.033547 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.036305 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.026404 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.025402 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.031091 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.023732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.198800
Printed all double excitations greater than 0.021880
*******************************************************************************
--------------------------
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 0.1765865898 4.8051655418
2 0.2578825669 7.0173416101
3 0.3088592959 8.4044889675
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.629084578624417
@@ 2 2 -7.547788601500875
@@ 2 3 -7.496811872541189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6445 %
Double Excitation Contribution : 4.3555 %
||T1||/||T2|| : 4.6861
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 | | 0.710352 |
| 2 1 | 2 2 | 26 | | -0.614251 |
| 2 1 | 4 2 | 28 | | 0.208766 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060505 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.046353 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.044205 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065703 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055254 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048306 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049146 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3562 %
Double Excitation Contribution : 4.6438 %
||T1||/||T2|| : 4.5314
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 | | 0.659571 |
| 2 1 | 2 2 | 26 | | 0.653249 |
| 2 1 | 4 2 | 28 | | -0.292277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063037 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061019 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070570 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060847 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.054237 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047234 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.052534 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.050974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6221 %
Double Excitation Contribution : 4.3779 %
||T1||/||T2|| : 4.6736
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 | | 0.953365 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062754 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.064079 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.046096 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.082711 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083021 |
| 2 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.043146 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.068824 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.046136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041847
*******************************************************************************
--------------------------
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 0.1505135044 4.0956807960
2 0.2496206176 6.7925225336
3 0.3005137583 8.1773953381
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.655157664079668
@@ 2 2 -7.556050550791880
@@ 2 3 -7.505157410117977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4882 %
Double Excitation Contribution (+/-): 0.0094 % / 0.5024 %
||T1||/||T2|| : 13.9428
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 | | -0.593383 |
| 2 1 | 2 2 | 26 | | 0.660137 |
| 2 1 | 3 2 | 27 | | 0.273186 |
| 2 1 | 4 2 | 28 | | -0.324761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016703 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015539 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020949 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019339 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018037 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017394 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015814 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8474 %
Double Excitation Contribution (+/-): 0.0082 % / 1.1444 %
||T1||/||T2|| : 9.2607
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 | | 0.790400 |
| 2 1 | 2 2 | 26 | | 0.479622 |
| 2 1 | 4 2 | 28 | | -0.307049 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.034706 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030006 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027116 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040103 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037622 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0880 %
Double Excitation Contribution (+/-): 0.0082 % / 0.9038 %
||T1||/||T2|| : 10.4233
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 | | -0.363627 |
| 2 1 | 3 2 | 27 | | 0.905206 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019895 |
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031818 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023963 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024036 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034020 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029921 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019100
*******************************************************************************
--------------------------
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 0.1765865898 4.8051655418
2 0.2578825669 7.0173416101
3 0.3088592959 8.4044889675
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.629084578624403
@@ 3 2 -7.547788601500858
@@ 3 3 -7.496811872541160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6445 %
Double Excitation Contribution : 4.3555 %
||T1||/||T2|| : 4.6861
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 | | 0.710352 |
| 3 1 | 2 2 | 26 | | -0.614251 |
| 3 1 | 4 2 | 28 | | 0.208766 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060505 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.046353 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.044205 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.065703 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.055254 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.048306 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.049146 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.050048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195596
Printed all double excitations greater than 0.041740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3562 %
Double Excitation Contribution : 4.6438 %
||T1||/||T2|| : 4.5314
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 | | 0.659571 |
| 3 1 | 2 2 | 26 | | 0.653249 |
| 3 1 | 4 2 | 28 | | -0.292277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.063037 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.061019 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.070570 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.060847 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.054237 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.047234 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.052534 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.050974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6221 %
Double Excitation Contribution : 4.3779 %
||T1||/||T2|| : 4.6736
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 | | 0.953365 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.062754 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.064079 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.046096 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.082711 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083021 |
| 3 1 1 1 | 12 5 2 2 | 36 49 | 2340 | -0.043146 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.068824 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.046136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.195573
Printed all double excitations greater than 0.041847
*******************************************************************************
--------------------------
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 0.1505135044 4.0956807960
2 0.2496206176 6.7925225336
3 0.3005137583 8.1773953381
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.655157664079665
@@ 3 2 -7.556050550791874
@@ 3 3 -7.505157410117964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4882 %
Double Excitation Contribution (+/-): 0.0094 % / 0.5024 %
||T1||/||T2|| : 13.9428
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 | | -0.593383 |
| 3 1 | 2 2 | 26 | | 0.660137 |
| 3 1 | 3 2 | 27 | | 0.273186 |
| 3 1 | 4 2 | 28 | | -0.324761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.016703 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015539 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.020949 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.019339 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.018037 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.017394 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.015814 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.015410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.199488
Printed all double excitations greater than 0.014308
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8474 %
Double Excitation Contribution (+/-): 0.0082 % / 1.1444 %
||T1||/||T2|| : 9.2607
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 | | 0.790400 |
| 3 1 | 2 2 | 26 | | 0.479622 |
| 3 1 | 4 2 | 28 | | -0.307049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.034706 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030006 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.027116 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.040103 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037622 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.032579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.198844
Printed all double excitations greater than 0.021472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0880 %
Double Excitation Contribution (+/-): 0.0082 % / 0.9038 %
||T1||/||T2|| : 10.4233
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 | | -0.363627 |
| 3 1 | 3 2 | 27 | | 0.905206 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019895 |
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.031818 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.023963 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.024036 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.034020 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029921 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.030990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019100
*******************************************************************************
--------------------------
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 0.3041621539 8.2766732329
2 0.5605733112 15.2539757497
3 0.5845897169 15.9074953914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.501509014503171
@@ 4 2 -7.245097857212794
@@ 4 3 -7.221081451553101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3560 %
Double Excitation Contribution : 4.6440 %
||T1||/||T2|| : 4.5314
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 | | 0.964711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.076295 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.062036 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.056064 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.089254 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.073800 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | 3324 | -0.044883 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.066212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.195301
Printed all double excitations greater than 0.043100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9963 %
Double Excitation Contribution : 5.0037 %
||T1||/||T2|| : 4.3572
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 | | 0.823970 |
| 4 1 | 3 2 | 14 | | 0.489994 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.048279 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.058190 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.046514 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.064398 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056984 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | -0.049182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.194932
Printed all double excitations greater than 0.044738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5137 %
Double Excitation Contribution : 4.4863 %
||T1||/||T2|| : 4.6141
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 | | -0.509985 |
| 4 1 | 3 2 | 14 | | 0.829335 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.048236 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | 3494 | 0.043074 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | -0.062197 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.060431 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | -0.053201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.195462
Printed all double excitations greater than 0.042362
*******************************************************************************
--------------------------
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 0.3051155736 8.3026171023
2 0.5603141118 15.2469225736
3 0.5837835766 15.8855591987
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.500555594819166
@@ 4 2 -7.245357056672414
@@ 4 3 -7.221887591828327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.0079 % / 0.9357 %
||T1||/||T2|| : 10.2455
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 | | 0.982145 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033705 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.028961 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.025361 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.039382 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.036703 |
| 4 1 1 1 | 8 3 1 2 | 8 47 | (-) 3324 | 0.019928 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.032868 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.020255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019428
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1598 %
Double Excitation Contribution (+/-): 0.0087 % / 0.8316 %
||T1||/||T2|| : 10.8634
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 | | 0.792327 |
| 4 1 | 3 2 | 14 | | 0.573947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.025047 |
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.020415 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.018757 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.029622 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.025111 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.022834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199158
Printed all double excitations greater than 0.018333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1698 %
Double Excitation Contribution (+/-): 0.0083 % / 0.8219 %
||T1||/||T2|| : 10.9294
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 | | -0.586546 |
| 4 1 | 3 2 | 14 | | 0.800307 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.020116 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.024127 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.020603 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.018759 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.023292 |
| 4 1 1 1 | 2 11 1 2 | 2 55 | (-) 3494 | -0.019028 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.026506 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024975 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.024394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018223
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 : -7.8056711684408615
Iter. 1: Coupled cluster CCSD energy : -7.8147420647829664
Iter. 2: Coupled cluster CCSD energy : -7.8183508231953658
Iter. 3: Coupled cluster CCSD energy : -7.8183397396036423
Iter. 4: Coupled cluster CCSD energy : -7.8183172250601443
Iter. 5: Coupled cluster CCSD energy : -7.8183517912949894
Iter. 6: Coupled cluster CCSD energy : -7.8183598292826737
Iter. 7: Coupled cluster CCSD energy : -7.8183575847229090
Iter. 8: Coupled cluster CCSD energy : -7.8183579810488366
Iter. 9: Coupled cluster CCSD energy : -7.8183580306098737
Iter. 10: Coupled cluster CCSD energy : -7.8183579948956048
Iter. 11: Coupled cluster CCSD energy : -7.8183579740841411
Iter. 12: Coupled cluster CCSD energy : -7.8183579873889206
Iter. 13: Coupled cluster CCSD energy : -7.8183579997226236
Iter. 14: Coupled cluster CCSD energy : -7.8183580003741797
CCSD energy converged to within 0.10D-07 is -7.818358000374
Final 2-norm of the CC vector function: 2.08324922D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.8056711684
Total CCSD energy: -7.8183580004
+--------------------------------------------+
! 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 0.1249302394 3.3995247425
2 0.2250866564 6.1249194883
3 0.2389715676 6.5027471414
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.693427761018570
@@ 1 2 -7.593271343958834
@@ 1 3 -7.579386432768803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8247 %
Double Excitation Contribution : 8.1753 %
||T1||/||T2|| : 3.3514
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 | | 0.769453 |
| 1 1 | 3 2 | 47 | | -0.509235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.074273 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.110321 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.082219 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098210 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.071254 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.063788 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.191650
Printed all double excitations greater than 0.057185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8584 %
Double Excitation Contribution : 9.1416 %
||T1||/||T2|| : 3.1526
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 | | -0.203057 |
| 1 1 | 2 2 | 46 | | 0.843858 |
| 1 1 | 3 2 | 47 | | -0.251423 |
| 1 1 | 6 2 | 50 | | 0.227272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.104092 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.066476 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.105586 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.116837 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.098298 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.070138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190639
Printed all double excitations greater than 0.060470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1277 %
Double Excitation Contribution : 7.8723 %
||T1||/||T2|| : 3.4209
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 | | 0.528627 |
| 1 1 | 2 2 | 46 | | 0.341211 |
| 1 1 | 3 2 | 47 | | 0.659176 |
| 1 1 | 7 2 | 51 | | 0.251550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.056865 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.060161 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.063801 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.078160 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.060781 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.071076 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.096870 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.065878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.191966
Printed all double excitations greater than 0.056115
--------------------------
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 0.1108573245 3.0165812494
2 0.2103167947 5.7230111058
3 0.2351532639 6.3988458122
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.707500675875290
@@ 1 2 -7.608041205694978
@@ 1 3 -7.583204736475679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8684 %
Double Excitation Contribution (+/-): 0.0145 % / 1.1170 %
||T1||/||T2|| : 9.3474
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 | | 0.757963 |
| 1 1 | 3 2 | 47 | | -0.531451 |
| 1 1 | 7 2 | 51 | | -0.248626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022464 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.034871 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.031974 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033411 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024191 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021643 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024642 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.022581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198865
Printed all double excitations greater than 0.021275
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2114 %
Double Excitation Contribution (+/-): 0.0063 % / 1.7822 %
||T1||/||T2|| : 7.4102
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 | | 0.835669 |
| 1 1 | 4 2 | 48 | | -0.320692 |
| 1 1 | 6 2 | 50 | | 0.235056 |
| 1 1 | 7 2 | 51 | | 0.259368 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.046927 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.040392 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.033529 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044628 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.042583 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028122 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032403 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.027872 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198203
Printed all double excitations greater than 0.026747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7769 %
Double Excitation Contribution (+/-): 0.0090 % / 2.2141 %
||T1||/||T2|| : 6.6320
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 | | 0.616901 |
| 1 1 | 3 2 | 47 | | 0.688326 |
| 1 1 | 6 2 | 50 | | -0.207070 |
| 1 1 | 7 2 | 51 | | 0.255646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.062428 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035748 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.053875 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.038132 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.036504 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.030648 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9877
Printed all single excitations greater than 0.197764
Printed all double excitations greater than 0.029820
*******************************************************************************
--------------------------
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 0.1685293023 4.5859155952
2 0.2525594690 6.8724927474
3 0.3006884764 8.1821496587
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.649828698086619
@@ 2 2 -7.565798531352793
@@ 2 3 -7.517669523979611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7628 %
Double Excitation Contribution : 9.2372 %
||T1||/||T2|| : 3.1346
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 | | 0.681847 |
| 2 1 | 2 2 | 26 | | -0.605080 |
| 2 1 | 4 2 | 28 | | 0.207757 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074399 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064096 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076576 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086649 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.071384 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069792 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068621 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.074016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.190539
Printed all double excitations greater than 0.060786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3419 %
Double Excitation Contribution : 8.6581 %
||T1||/||T2|| : 3.2481
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 | | 0.658773 |
| 2 1 | 2 2 | 26 | | 0.625409 |
| 2 1 | 4 2 | 28 | | -0.286325 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068168 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.074775 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087349 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.077722 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064519 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060543 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065411 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076592 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8258 %
Double Excitation Contribution : 9.1742 %
||T1||/||T2|| : 3.1464
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 | | 0.924355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.092523 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.076115 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080535 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104388 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.126738 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.105036 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065518 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.081450 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064876 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.065723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190605
Printed all double excitations greater than 0.060578
*******************************************************************************
--------------------------
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 0.1464964560 3.9863713507
2 0.2451164339 6.6699574585
3 0.2933959033 7.9837086509
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.671861544332659
@@ 2 2 -7.573241566492936
@@ 2 3 -7.524962097053471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.0108 % / 1.4892 %
||T1||/||T2|| : 8.1033
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 | | -0.598976 |
| 2 1 | 2 2 | 26 | | 0.656623 |
| 2 1 | 3 2 | 27 | | 0.268208 |
| 2 1 | 4 2 | 28 | | -0.314597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027071 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029561 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033766 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029157 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026160 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028987 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032073 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8196 %
Double Excitation Contribution (+/-): 0.0079 % / 2.1724 %
||T1||/||T2|| : 6.6980
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 | | 0.776044 |
| 2 1 | 2 2 | 26 | | 0.490717 |
| 2 1 | 4 2 | 28 | | -0.313558 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041276 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030566 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037052 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044225 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.053221 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.045750 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030056 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1619 %
||T1||/||T2|| : 6.7149
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 | | -0.341515 |
| 2 1 | 3 2 | 27 | | 0.906589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.047442 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031784 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040993 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046056 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053554 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048125 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031118 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033089 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
*******************************************************************************
--------------------------
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 0.1685293023 4.5859155952
2 0.2525594690 6.8724927474
3 0.3006884764 8.1821496587
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.649828698086620
@@ 3 2 -7.565798531352795
@@ 3 3 -7.517669523979571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7628 %
Double Excitation Contribution : 9.2372 %
||T1||/||T2|| : 3.1346
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 | | 0.681847 |
| 3 1 | 2 2 | 26 | | -0.605080 |
| 3 1 | 4 2 | 28 | | 0.207757 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.074399 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064096 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.076576 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086649 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.071384 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.069792 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068621 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.074016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.190539
Printed all double excitations greater than 0.060786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3419 %
Double Excitation Contribution : 8.6581 %
||T1||/||T2|| : 3.2481
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 | | 0.658773 |
| 3 1 | 2 2 | 26 | | 0.625409 |
| 3 1 | 4 2 | 28 | | -0.286325 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.068168 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.074775 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087349 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.077722 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.064519 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.060543 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065411 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.076592 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.191146
Printed all double excitations greater than 0.058849
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8258 %
Double Excitation Contribution : 9.1742 %
||T1||/||T2|| : 3.1464
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 | | 0.924355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.092523 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.076115 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.080535 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.104388 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.126738 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.105036 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.065518 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.081450 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.064876 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.065723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.190605
Printed all double excitations greater than 0.060578
*******************************************************************************
--------------------------
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 0.1464964560 3.9863713507
2 0.2451164339 6.6699574585
3 0.2933959033 7.9837086509
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.671861544332658
@@ 3 2 -7.573241566492939
@@ 3 3 -7.524962097053440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4999 %
Double Excitation Contribution (+/-): 0.0108 % / 1.4892 %
||T1||/||T2|| : 8.1033
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 | | -0.598976 |
| 3 1 | 2 2 | 26 | | 0.656623 |
| 3 1 | 3 2 | 27 | | 0.268208 |
| 3 1 | 4 2 | 28 | | -0.314597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027071 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.029561 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.033766 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029157 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.026160 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.028987 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032073 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198494
Printed all double excitations greater than 0.024496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6700 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8196 %
Double Excitation Contribution (+/-): 0.0079 % / 2.1724 %
||T1||/||T2|| : 6.6980
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 | | 0.776044 |
| 3 1 | 2 2 | 26 | | 0.490717 |
| 3 1 | 4 2 | 28 | | -0.313558 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.041276 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.030566 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.037052 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044225 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.053221 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.045750 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030056 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.033598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197808
Printed all double excitations greater than 0.029532
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9837 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8303 %
Double Excitation Contribution (+/-): 0.0078 % / 2.1619 %
||T1||/||T2|| : 6.7149
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 | | -0.341515 |
| 3 1 | 3 2 | 27 | | 0.906589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.047442 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.031784 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040993 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046056 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.053554 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048125 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031118 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033089 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197818
Printed all double excitations greater than 0.029460
*******************************************************************************
--------------------------
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 0.2972439237 8.0884186132
2 0.5266120882 14.3298438618
3 0.5678750695 15.4526666997
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.521114076626294
@@ 4 2 -7.291745912167920
@@ 4 3 -7.250482930863577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8976 %
Double Excitation Contribution : 9.1024 %
||T1||/||T2|| : 3.1601
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 | | 0.941014 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.096835 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.072129 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.083444 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.103577 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.118443 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.100652 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.069870 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.073582 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.066875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.190680
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.2365 %
Double Excitation Contribution : 59.7635 %
||T1||/||T2|| : 0.8205
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 | | 0.395692 |
| 4 1 | 3 2 | 14 | | 0.468266 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.208094 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.208094 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.300133 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.176547 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.203022 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.176547 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.203022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8350
Printed all single excitations greater than 0.126864
Printed all double excitations greater than 0.154614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.4816 %
Double Excitation Contribution : 24.5184 %
||T1||/||T2|| : 1.7546
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 | | 0.853747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.104454 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.135711 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.135710 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.146976 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.101865 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.100685 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.111415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.173760
Printed all double excitations greater than 0.099032
*******************************************************************************
--------------------------
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 0.2971877124 8.0868890249
2 0.5526756725 15.0390700674
3 0.5746340167 15.6365870093
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.521170287964602
@@ 4 2 -7.265682327890994
@@ 4 3 -7.243723983645177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7391 %
Double Excitation Contribution (+/-): 0.0074 % / 2.2535 %
||T1||/||T2|| : 6.5749
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 | | 0.975202 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.049493 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.036872 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042835 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.052560 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.061105 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.051950 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036149 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.037865 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030685 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.034728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197726
Printed all double excitations greater than 0.030073
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8697 %
Double Excitation Contribution (+/-): 0.0088 % / 2.1215 %
||T1||/||T2|| : 6.7780
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 | | 0.787365 |
| 4 1 | 3 2 | 14 | | 0.569369 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.038602 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.033085 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041101 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.045400 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.037797 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029248 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.032389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197858
Printed all double excitations greater than 0.029191
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6947 %
Double Excitation Contribution (+/-): 0.0080 % / 2.2972 %
||T1||/||T2|| : 6.5099
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 | | -0.581133 |
| 4 1 | 3 2 | 14 | | 0.794629 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.031638 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.034691 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.039670 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.034243 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.040686 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.048626 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.041752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.197681
Printed all double excitations greater than 0.030366
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 : -7.8183580003741797
Iter. 1: Coupled cluster CC3 energy : -7.8186221457948903
Iter. 2: Coupled cluster CC3 energy : -7.8186688406651825
Iter. 3: Coupled cluster CC3 energy : -7.8186864817447104
Iter. 4: Coupled cluster CC3 energy : -7.8186883915668171
Iter. 5: Coupled cluster CC3 energy : -7.8186875430305971
Iter. 6: Coupled cluster CC3 energy : -7.8186873431124457
Iter. 7: Coupled cluster CC3 energy : -7.8186874957216279
Iter. 8: Coupled cluster CC3 energy : -7.8186875403607070
Iter. 9: Coupled cluster CC3 energy : -7.8186875440323913
CC3 energy converged to within 0.10D-07 is -7.818687544032
Final 2-norm of the CC vector function: 6.16130836D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.8183580004
Total CC3 energy: -7.8186875440
+--------------------------------------------+
! 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= 0.238972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1242879431 3.3820469721
2 0.2244998170 6.1089507758
3 0.2384730696 6.4891823202
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.694399600943489
@@ 1 2 -7.594187727019297
@@ 1 3 -7.580214474449447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4680 %
Double Excitation Contribution : 8.5320 %
||T1||/||T2|| : 3.2742
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 | | 0.767913 |
| 1 1 | 3 2 | 47 | | -0.508268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076384 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113581 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083889 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100673 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072215 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065168 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5860 %
Double Excitation Contribution : 9.4140 %
||T1||/||T2|| : 3.1020
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 | | -0.199738 |
| 1 1 | 2 2 | 46 | | 0.843689 |
| 1 1 | 3 2 | 47 | | -0.249132 |
| 1 1 | 6 2 | 50 | | 0.227007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.106380 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067645 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107261 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119067 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.099538 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.071138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8829 %
Double Excitation Contribution : 8.1171 %
||T1||/||T2|| : 3.3645
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 | | 0.529958 |
| 1 1 | 2 2 | 46 | | 0.335372 |
| 1 1 | 3 2 | 47 | | 0.659318 |
| 1 1 | 7 2 | 51 | | 0.250940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058330 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061234 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064699 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079542 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.061269 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.072427 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099162 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.066891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056981
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= 0.238473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124288 3.382048
2 0.224500 6.108952
3 0.238473 6.489183
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 -7.580214439151058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4680 %
Double Excitation Contribution : 8.5320 %
||T1||/||T2|| : 3.2742
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 | | 0.767913 |
| 1 1 | 3 2 | 47 | | -0.508268 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076384 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113581 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083889 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100673 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072215 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065168 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5860 %
Double Excitation Contribution : 9.4140 %
||T1||/||T2|| : 3.1020
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 | | -0.199738 |
| 1 1 | 2 2 | 46 | | 0.843689 |
| 1 1 | 3 2 | 47 | | -0.249132 |
| 1 1 | 6 2 | 50 | | 0.227007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.106380 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067645 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107261 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119067 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.099538 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.071138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4892 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8829 %
Double Excitation Contribution : 8.1171 %
||T1||/||T2|| : 3.3645
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 | | 0.529958 |
| 1 1 | 2 2 | 46 | | 0.335373 |
| 1 1 | 3 2 | 47 | | 0.659318 |
| 1 1 | 7 2 | 51 | | 0.250940 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.058330 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.061234 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.064699 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.079542 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.061269 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | -0.072427 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099162 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | -0.066891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.191711
Printed all double excitations greater than 0.056981
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= 0.224500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124289 3.382088
2 0.224501 6.108985
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 -7.594186477435246
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4680 %
Double Excitation Contribution : 8.5320 %
||T1||/||T2|| : 3.2742
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 | | 0.767912 |
| 1 1 | 3 2 | 47 | | -0.508269 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076384 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113581 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083889 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100673 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072215 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065168 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5860 %
Double Excitation Contribution : 9.4140 %
||T1||/||T2|| : 3.1020
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 | | -0.199740 |
| 1 1 | 2 2 | 46 | | 0.843689 |
| 1 1 | 3 2 | 47 | | -0.249131 |
| 1 1 | 6 2 | 50 | | 0.227007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.106380 |
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.067645 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | -0.107261 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.119067 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | -0.099538 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | -0.071138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.190353
Printed all double excitations greater than 0.061365
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.124289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.124303 3.382444
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.694385018315968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4741 %
Double Excitation Contribution : 8.5259 %
||T1||/||T2|| : 3.2755
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 | | 0.767941 |
| 1 1 | 3 2 | 47 | | -0.508279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.076338 |
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113526 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | -0.083858 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.100638 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | -0.072198 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.065143 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.063366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.191284
Printed all double excitations greater than 0.058398
--------------------------
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= 0.235153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1107885022 3.0147085008
2 0.2099581074 5.7132507297
3 0.2347078321 6.3867249951
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -7.707899041782403
@@ 1 2 -7.608729436588344
@@ 1 3 -7.583979711978779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8261 %
Double Excitation Contribution (+/-): 0.0153 % / 1.1587 %
||T1||/||T2|| : 9.1752
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 | | 0.758302 |
| 1 1 | 3 2 | 47 | | -0.531310 |
| 1 1 | 7 2 | 51 | | -0.247906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1478 %
Double Excitation Contribution (+/-): 0.0067 % / 1.8455 %
||T1||/||T2|| : 7.2794
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 | | 0.836311 |
| 1 1 | 4 2 | 48 | | -0.319885 |
| 1 1 | 6 2 | 50 | | 0.234949 |
| 1 1 | 7 2 | 51 | | 0.259052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.048146 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041566 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034067 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045625 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.043120 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028641 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032914 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028099 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6990 %
Double Excitation Contribution (+/-): 0.0096 % / 2.2914 %
||T1||/||T2|| : 6.5161
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 | | 0.616174 |
| 1 1 | 3 2 | 47 | | 0.688505 |
| 1 1 | 6 2 | 50 | | -0.206358 |
| 1 1 | 7 2 | 51 | | 0.256238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064112 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036216 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055044 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.038580 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.037238 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031200 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030338
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= 0.234708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110788 3.014708
2 0.209958 5.713251
3 0.234708 6.386725
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 -7.583979717334418
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8261 %
Double Excitation Contribution (+/-): 0.0153 % / 1.1587 %
||T1||/||T2|| : 9.1752
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 | | 0.758302 |
| 1 1 | 3 2 | 47 | | -0.531310 |
| 1 1 | 7 2 | 51 | | -0.247906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1478 %
Double Excitation Contribution (+/-): 0.0067 % / 1.8455 %
||T1||/||T2|| : 7.2794
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 | | 0.836311 |
| 1 1 | 4 2 | 48 | | -0.319885 |
| 1 1 | 6 2 | 50 | | 0.234949 |
| 1 1 | 7 2 | 51 | | 0.259052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.048146 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041566 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034067 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045625 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.043120 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028641 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032914 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028099 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6990 %
Double Excitation Contribution (+/-): 0.0096 % / 2.2914 %
||T1||/||T2|| : 6.5161
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 | | 0.616174 |
| 1 1 | 3 2 | 47 | | 0.688505 |
| 1 1 | 6 2 | 50 | | -0.206358 |
| 1 1 | 7 2 | 51 | | 0.256238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.064112 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.036216 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.055044 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.038580 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.037238 |
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031200 |
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | -0.033890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.197686
Printed all double excitations greater than 0.030338
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= 0.209958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110788 3.014683
2 0.209958 5.713252
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 -7.608729408057601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8261 %
Double Excitation Contribution (+/-): 0.0153 % / 1.1587 %
||T1||/||T2|| : 9.1752
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 | | 0.758302 |
| 1 1 | 3 2 | 47 | | -0.531310 |
| 1 1 | 7 2 | 51 | | -0.247906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1478 %
Double Excitation Contribution (+/-): 0.0067 % / 1.8455 %
||T1||/||T2|| : 7.2794
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 | | 0.836311 |
| 1 1 | 4 2 | 48 | | -0.319885 |
| 1 1 | 6 2 | 50 | | 0.234949 |
| 1 1 | 7 2 | 51 | | 0.259052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.048146 |
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.041566 |
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | -0.034067 |
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045625 |
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | -0.043120 |
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.028641 |
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | -0.032914 |
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | -0.028099 |
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | 0.028647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198139
Printed all double excitations greater than 0.027219
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.110788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.110784 3.014585
Converged root to diff. 0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -7.707903585851186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8261 %
Double Excitation Contribution (+/-): 0.0153 % / 1.1587 %
||T1||/||T2|| : 9.1752
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 | | 0.758302 |
| 1 1 | 3 2 | 47 | | -0.531310 |
| 1 1 | 7 2 | 51 | | -0.247906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.023104 |
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | -0.035719 |
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.032588 |
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | -0.033995 |
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.024561 |
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | -0.021901 |
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | 0.024897 |
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.023218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021669
*******************************************************************************
--------------------------
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= 0.300688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1679106057 4.5690800052
2 0.2520420366 6.8584126958
3 0.3001536854 8.1675972565
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.650776938313059
@@ 2 2 -7.566645507400565
@@ 2 3 -7.518533858594910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4395 %
Double Excitation Contribution : 9.5605 %
||T1||/||T2|| : 3.0757
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 | | 0.680197 |
| 2 1 | 2 2 | 26 | | -0.604192 |
| 2 1 | 4 2 | 28 | | 0.207618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0553 %
Double Excitation Contribution : 8.9447 %
||T1||/||T2|| : 3.1906
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 | | 0.658321 |
| 2 1 | 2 2 | 26 | | 0.623798 |
| 2 1 | 4 2 | 28 | | -0.285828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5515 %
Double Excitation Contribution : 9.4485 %
||T1||/||T2|| : 3.0958
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 | | 0.922711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
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= 0.300154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167911 4.569082
2 0.252042 6.858414
3 0.300154 8.167599
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 -7.518533811256301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4395 %
Double Excitation Contribution : 9.5605 %
||T1||/||T2|| : 3.0757
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 | | 0.680197 |
| 2 1 | 2 2 | 26 | | -0.604192 |
| 2 1 | 4 2 | 28 | | 0.207618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0553 %
Double Excitation Contribution : 8.9447 %
||T1||/||T2|| : 3.1906
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 | | 0.658321 |
| 2 1 | 2 2 | 26 | | 0.623798 |
| 2 1 | 4 2 | 28 | | -0.285828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5515 %
Double Excitation Contribution : 9.4485 %
||T1||/||T2|| : 3.0958
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 | | 0.922711 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 |
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
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= 0.252042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167916 4.569226
2 0.252046 6.858532
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.566641121766593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4395 %
Double Excitation Contribution : 9.5605 %
||T1||/||T2|| : 3.0757
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 | | 0.680201 |
| 2 1 | 2 2 | 26 | | -0.604188 |
| 2 1 | 4 2 | 28 | | 0.207616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065754 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072145 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071828 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0553 %
Double Excitation Contribution : 8.9447 %
||T1||/||T2|| : 3.1906
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 | | 0.658317 |
| 2 1 | 2 2 | 26 | | 0.623802 |
| 2 1 | 4 2 | 28 | | -0.285830 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069755 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075849 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088943 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066412 |
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062230 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059815
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167925 4.569483
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.650762129917053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4456 %
Double Excitation Contribution : 9.5544 %
||T1||/||T2|| : 3.0767
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 | | 0.680229 |
| 2 1 | 2 2 | 26 | | -0.604205 |
| 2 1 | 4 2 | 28 | | 0.207623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076270 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065718 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077653 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088239 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072132 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071789 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069795 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061820
*******************************************************************************
--------------------------
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= 0.293396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1462231659 3.9789347469
2 0.2446644795 6.6576591533
3 0.2929536310 7.9716738096
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -7.672464378161386
@@ 2 2 -7.574023064564591
@@ 2 3 -7.525733913005019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599333 |
| 2 1 | 2 2 | 26 | | 0.656202 |
| 2 1 | 3 2 | 27 | | 0.268019 |
| 2 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2460 %
||T1||/||T2|| : 6.5846
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 | | 0.775069 |
| 2 1 | 2 2 | 26 | | 0.491534 |
| 2 1 | 4 2 | 28 | | -0.313659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7532 %
Double Excitation Contribution (+/-): 0.0083 % / 2.2385 %
||T1||/||T2|| : 6.5961
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 | | -0.340678 |
| 2 1 | 3 2 | 27 | | 0.906486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029979
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= 0.292954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978935
2 0.244664 6.657659
3 0.292954 7.971674
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 -7.525733916001622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599333 |
| 2 1 | 2 2 | 26 | | 0.656202 |
| 2 1 | 3 2 | 27 | | 0.268019 |
| 2 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2460 %
||T1||/||T2|| : 6.5846
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 | | 0.775069 |
| 2 1 | 2 2 | 26 | | 0.491534 |
| 2 1 | 4 2 | 28 | | -0.313659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7532 %
Double Excitation Contribution (+/-): 0.0083 % / 2.2385 %
||T1||/||T2|| : 6.5961
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 | | -0.340678 |
| 2 1 | 3 2 | 27 | | 0.906486 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 |
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 |
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 |
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 |
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 |
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 |
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 |
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 |
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029979
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= 0.244664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978929
2 0.244664 6.657654
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -7.574023250585731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599334 |
| 2 1 | 2 2 | 26 | | 0.656202 |
| 2 1 | 3 2 | 27 | | 0.268019 |
| 2 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2460 %
||T1||/||T2|| : 6.5846
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 | | 0.775068 |
| 2 1 | 2 2 | 26 | | 0.491535 |
| 2 1 | 4 2 | 28 | | -0.313660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 |
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 |
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 |
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 |
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978919
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -7.672464951874882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599334 |
| 2 1 | 2 2 | 26 | | 0.656202 |
| 2 1 | 3 2 | 27 | | 0.268019 |
| 2 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 |
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 |
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
*******************************************************************************
--------------------------
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= 0.300688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1679106057 4.5690800052
2 0.2520420366 6.8584126958
3 0.3001536854 8.1675972565
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.650776938313061
@@ 3 2 -7.566645507400565
@@ 3 3 -7.518533858594896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4395 %
Double Excitation Contribution : 9.5605 %
||T1||/||T2|| : 3.0757
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 | | 0.680197 |
| 3 1 | 2 2 | 26 | | -0.604192 |
| 3 1 | 4 2 | 28 | | 0.207618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0553 %
Double Excitation Contribution : 8.9447 %
||T1||/||T2|| : 3.1906
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 | | 0.658321 |
| 3 1 | 2 2 | 26 | | 0.623798 |
| 3 1 | 4 2 | 28 | | -0.285828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5515 %
Double Excitation Contribution : 9.4485 %
||T1||/||T2|| : 3.0958
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 | | 0.922711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
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= 0.300154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167911 4.569082
2 0.252042 6.858414
3 0.300154 8.167599
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 -7.518533811256287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4395 %
Double Excitation Contribution : 9.5605 %
||T1||/||T2|| : 3.0757
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 | | 0.680197 |
| 3 1 | 2 2 | 26 | | -0.604192 |
| 3 1 | 4 2 | 28 | | 0.207618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065753 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072144 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071829 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0553 %
Double Excitation Contribution : 8.9447 %
||T1||/||T2|| : 3.1906
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 | | 0.658321 |
| 3 1 | 2 2 | 26 | | 0.623798 |
| 3 1 | 4 2 | 28 | | -0.285828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069756 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075850 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088944 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066411 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062229 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5515 %
Double Excitation Contribution : 9.4485 %
||T1||/||T2|| : 3.0958
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 | | 0.922711 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.094903 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.077422 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.082623 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | -0.105856 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.128962 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | -0.106174 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066479 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | -0.082463 |
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | -0.065321 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | 0.066236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.190317
Printed all double excitations greater than 0.061477
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= 0.252042
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167916 4.569226
2 0.252046 6.858532
Converged root to diff. -0.000004 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.566641121766592
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4395 %
Double Excitation Contribution : 9.5605 %
||T1||/||T2|| : 3.0757
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 | | 0.680201 |
| 3 1 | 2 2 | 26 | | -0.604188 |
| 3 1 | 4 2 | 28 | | 0.207616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076313 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065754 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077683 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088270 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072145 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071828 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069824 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190199
Printed all double excitations greater than 0.061840
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0553 %
Double Excitation Contribution : 8.9447 %
||T1||/||T2|| : 3.1906
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 | | 0.658317 |
| 3 1 | 2 2 | 26 | | 0.623802 |
| 3 1 | 4 2 | 28 | | -0.285830 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.069755 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.075849 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088943 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.078666 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.066412 |
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.062230 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066461 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078086 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | -0.061980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.190846
Printed all double excitations greater than 0.059815
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167925 4.569483
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.650762129917053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4456 %
Double Excitation Contribution : 9.5544 %
||T1||/||T2|| : 3.0767
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 | | 0.680229 |
| 3 1 | 2 2 | 26 | | -0.604205 |
| 3 1 | 4 2 | 28 | | 0.207623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.076270 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065718 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | -0.077653 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.088239 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | -0.072132 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.071789 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.069795 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.075608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.190206
Printed all double excitations greater than 0.061820
*******************************************************************************
--------------------------
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= 0.293396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1462231659 3.9789347469
2 0.2446644795 6.6576591533
3 0.2929536310 7.9716738096
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -7.672464378161385
@@ 3 2 -7.574023064564591
@@ 3 3 -7.525733913005008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599333 |
| 3 1 | 2 2 | 26 | | 0.656202 |
| 3 1 | 3 2 | 27 | | 0.268019 |
| 3 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2460 %
||T1||/||T2|| : 6.5846
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 | | 0.775069 |
| 3 1 | 2 2 | 26 | | 0.491534 |
| 3 1 | 4 2 | 28 | | -0.313659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7532 %
Double Excitation Contribution (+/-): 0.0083 % / 2.2385 %
||T1||/||T2|| : 6.5961
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 | | -0.340678 |
| 3 1 | 3 2 | 27 | | 0.906486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029979
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= 0.292954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978935
2 0.244664 6.657659
3 0.292954 7.971674
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 -7.525733916001609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599333 |
| 3 1 | 2 2 | 26 | | 0.656202 |
| 3 1 | 3 2 | 27 | | 0.268019 |
| 3 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030145 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027039 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2460 %
||T1||/||T2|| : 6.5846
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 | | 0.775069 |
| 3 1 | 2 2 | 26 | | 0.491534 |
| 3 1 | 4 2 | 28 | | -0.313659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7532 %
Double Excitation Contribution (+/-): 0.0083 % / 2.2385 %
||T1||/||T2|| : 6.5961
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 | | -0.340678 |
| 3 1 | 3 2 | 27 | | 0.906486 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.048753 |
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.032396 |
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.042132 |
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | 0.046792 |
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.054662 |
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | 0.048729 |
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031639 |
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | 0.033594 |
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | -0.030879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197740
Printed all double excitations greater than 0.029979
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= 0.244664
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978929
2 0.244664 6.657654
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -7.574023250585730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599334 |
| 3 1 | 2 2 | 26 | | 0.656202 |
| 3 1 | 3 2 | 27 | | 0.268019 |
| 3 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7456 %
Double Excitation Contribution (+/-): 0.0084 % / 2.2460 %
||T1||/||T2|| : 6.5846
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 | | 0.775068 |
| 3 1 | 2 2 | 26 | | 0.491535 |
| 3 1 | 4 2 | 28 | | -0.313660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.042332 |
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.031091 |
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.038007 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.044863 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.054210 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.046278 |
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030522 |
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030029
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146223 3.978919
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -7.672464951874882
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4398 %
Double Excitation Contribution (+/-): 0.0113 % / 1.5488 %
||T1||/||T2|| : 7.9433
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 | | -0.599334 |
| 3 1 | 2 2 | 26 | | 0.656202 |
| 3 1 | 3 2 | 27 | | 0.268019 |
| 3 1 | 4 2 | 28 | | -0.314107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027904 |
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.030146 |
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034517 |
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.029596 |
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.027038 |
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | 0.029608 |
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.032814 |
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | 0.027795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024981
*******************************************************************************
--------------------------
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= 0.567875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2967011406 8.0736487319
2 0.5190028530 14.1227860380
3 0.5652653501 15.3816526234
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.521986403449749
@@ 4 2 -7.299684691070875
@@ 4 3 -7.253422193887476
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6019 %
Double Excitation Contribution : 9.3981 %
||T1||/||T2|| : 3.1049
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 | | 0.939427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099231 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073411 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085521 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105035 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120618 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101781 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070882 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074524 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2349 %
Double Excitation Contribution : 69.7651 %
||T1||/||T2|| : 0.6583
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 | | 0.114057 |
| 4 1 | 2 2 | 13 | | 0.330961 |
| 4 1 | 3 2 | 14 | | 0.412733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.232460 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.168313 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.232460 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.329588 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.189402 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.219763 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.189402 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.168313 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.219763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8571
Printed all single excitations greater than 0.109972
Printed all double excitations greater than 0.167051
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.2002 %
Double Excitation Contribution : 25.7998 %
||T1||/||T2|| : 1.6959
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 | | 0.854584 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.116276 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.147506 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.147506 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.150721 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.106089 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102822 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.114153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.172279
Printed all double excitations greater than 0.101587
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= 0.565265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296701 8.073656
2 0.519007 14.122905
3 0.565267 15.381691
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -7.253420769002347
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6019 %
Double Excitation Contribution : 9.3981 %
||T1||/||T2|| : 3.1049
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 | | 0.939427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099231 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073411 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085521 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105035 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120618 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101781 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070882 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074524 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.2378 %
Double Excitation Contribution : 69.7622 %
||T1||/||T2|| : 0.6584
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 | | 0.114060 |
| 4 1 | 2 2 | 13 | | 0.331002 |
| 4 1 | 3 2 | 14 | | 0.412735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.232453 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.168308 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.232453 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.329581 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.189398 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.219760 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.189398 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.168308 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.219760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8571
Printed all single excitations greater than 0.109978
Printed all double excitations greater than 0.167048
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.1973 %
Double Excitation Contribution : 25.8027 %
||T1||/||T2|| : 1.6958
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 | | 0.854569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 25 25 | 1177 | 0.116283 |
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | -0.147517 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | -0.147517 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | 0.150736 |
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.106089 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.102821 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.114152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9192
Printed all single excitations greater than 0.172276
Printed all double excitations greater than 0.101593
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= 0.519007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296706 8.073778
2 0.519084 14.124981
Converged root to diff. -0.000076 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -7.299604017272380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6020 %
Double Excitation Contribution : 9.3980 %
||T1||/||T2|| : 3.1049
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 | | 0.939429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099233 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073412 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085523 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.105036 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120619 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101782 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070882 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074524 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190370
Printed all double excitations greater than 0.061312
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.3146 %
Double Excitation Contribution : 69.6854 %
||T1||/||T2|| : 0.6596
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 | | 0.114155 |
| 4 1 | 2 2 | 13 | | 0.331438 |
| 4 1 | 3 2 | 14 | | 0.413273 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.232239 |
| 3 2 1 1 | 4 1 2 2 | 28 25 | 1180 | -0.168176 |
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.232239 |
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.329327 |
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | -0.189329 |
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.219626 |
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | -0.189329 |
| 3 2 1 1 | 1 4 2 2 | 25 28 | 1321 | -0.168176 |
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.219626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8572
Printed all single excitations greater than 0.110117
Printed all double excitations greater than 0.166956
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296727 8.074363
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.521960157859931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6132 %
Double Excitation Contribution : 9.3868 %
||T1||/||T2|| : 3.1070
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 | | 0.939488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.099123 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.073351 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.085437 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | -0.104960 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.120545 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | -0.101744 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.070846 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | -0.074506 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | 0.067416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.190382
Printed all double excitations greater than 0.061276
*******************************************************************************
--------------------------
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= 0.574634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2967189050 8.0741321266
2 0.5522499618 15.0274858901
3 0.5741429469 15.6232243185
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -7.521968639022412
@@ 4 2 -7.266437582248026
@@ 4 3 -7.244544597168636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6585 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3336 %
||T1||/||T2|| : 6.4581
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 | | 0.974819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050909 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037631 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044053 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053477 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062363 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052635 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036761 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038420 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030933 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7879 %
Double Excitation Contribution (+/-): 0.0094 % / 2.2027 %
||T1||/||T2|| : 6.6487
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 | | 0.787563 |
| 4 1 | 3 2 | 14 | | 0.568531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039735 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034047 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041843 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.046368 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.038335 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029758 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5951 %
Double Excitation Contribution (+/-): 0.0086 % / 2.3964 %
||T1||/||T2|| : 6.3703
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 | | -0.579847 |
| 4 1 | 3 2 | 14 | | 0.794918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032127 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035281 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.040748 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.035154 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.041353 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.049639 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031016
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= 0.574143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296719 8.074132
2 0.552250 15.027486
3 0.574143 15.623224
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 -7.244544599065515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6585 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3336 %
||T1||/||T2|| : 6.4581
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 | | 0.974819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050909 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037631 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044053 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053477 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062363 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052635 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036761 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038420 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030933 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7879 %
Double Excitation Contribution (+/-): 0.0094 % / 2.2027 %
||T1||/||T2|| : 6.6487
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 | | 0.787564 |
| 4 1 | 3 2 | 14 | | 0.568531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039735 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034047 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041843 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.046368 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.038335 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029758 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029746
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5951 %
Double Excitation Contribution (+/-): 0.0086 % / 2.3964 %
||T1||/||T2|| : 6.3703
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 | | -0.579847 |
| 4 1 | 3 2 | 14 | | 0.794918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.032127 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.035281 |
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.040748 |
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.035154 |
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | 0.041353 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.049639 |
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | 0.042283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031016
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= 0.552250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296719 8.074126
2 0.552250 15.027482
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 -7.266437734935781
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6585 %
Double Excitation Contribution (+/-): 0.0080 % / 2.3336 %
||T1||/||T2|| : 6.4581
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 | | 0.974819 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050909 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037631 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044053 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053477 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062363 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052635 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036761 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038420 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030933 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197645
Printed all double excitations greater than 0.030604
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7879 %
Double Excitation Contribution (+/-): 0.0094 % / 2.2027 %
||T1||/||T2|| : 6.6487
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 | | 0.787564 |
| 4 1 | 3 2 | 14 | | 0.568531 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.039735 |
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.034047 |
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.041843 |
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.046368 |
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.038335 |
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029758 |
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033028 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197776
Printed all double excitations greater than 0.029746
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296737 8.074617
Converged root to diff. -0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -7.521950837117314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6615 %
Double Excitation Contribution (+/-): 0.0079 % / 2.3306 %
||T1||/||T2|| : 6.4623
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 | | 0.974835 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.050846 |
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.037593 |
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.044005 |
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | 0.053432 |
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.062319 |
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | 0.052614 |
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.036744 |
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | 0.038412 |
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | 0.030935 |
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | -0.035074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197648
Printed all double excitations greater than 0.030585
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -7.7396354154
Total MP2 energy: -7.8055368721
Total CC2 energy: -7.8056711684
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1323754 | 3.60212 | 29053.050 | 96.63 |
| ^1A1 | 2 | 0.2316921 | 6.30466 | 50850.544 | 95.33 |
| ^1A1 | 3 | 0.2437842 | 6.63371 | 53504.449 | 95.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1126836 | 3.06628 | 24731.185 | 99.51 |
| ^3A1 | 2 | 0.2145434 | 5.83802 | 47086.832 | 99.21 |
| ^3A1 | 3 | 0.2396438 | 6.52104 | 52595.740 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1765866 | 4.80517 | 38756.276 | 95.64 |
| ^1B1 | 2 | 0.2578826 | 7.01734 | 56598.681 | 95.36 |
| ^1B1 | 3 | 0.3088593 | 8.40449 | 67786.779 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1505135 | 4.09568 | 33033.896 | 99.49 |
| ^3B1 | 2 | 0.2496206 | 6.79252 | 54785.393 | 98.85 |
| ^3B1 | 3 | 0.3005138 | 8.17740 | 65955.146 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1765866 | 4.80517 | 38756.276 | 95.64 |
| ^1B2 | 2 | 0.2578826 | 7.01734 | 56598.681 | 95.36 |
| ^1B2 | 3 | 0.3088593 | 8.40449 | 67786.779 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1505135 | 4.09568 | 33033.896 | 99.49 |
| ^3B2 | 2 | 0.2496206 | 6.79252 | 54785.393 | 98.85 |
| ^3B2 | 3 | 0.3005138 | 8.17740 | 65955.146 | 99.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3041622 | 8.27667 | 66755.876 | 95.36 |
| ^1A2 | 2 | 0.5605733 | 15.25398 | 123031.620 | 95.00 |
| ^1A2 | 3 | 0.5845897 | 15.90750 | 128302.611 | 95.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3051156 | 8.30262 | 66965.127 | 99.06 |
| ^3A2 | 2 | 0.5603141 | 15.24692 | 122974.732 | 99.16 |
| ^3A2 | 3 | 0.5837836 | 15.88556 | 128125.684 | 99.17 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6732957313
2 ^1A1 -7.5739790390
3 ^1A1 -7.5618869591
1 ^3A1 -7.6929875988
2 ^3A1 -7.5911277751
3 ^3A1 -7.5660273416
1 ^1B1 -7.6290845786
2 ^1B1 -7.5477886015
3 ^1B1 -7.4968118725
1 ^3B1 -7.6551576641
2 ^3B1 -7.5560505508
3 ^3B1 -7.5051574101
1 ^1B2 -7.6290845786
2 ^1B2 -7.5477886015
3 ^1B2 -7.4968118725
1 ^3B2 -7.6551576641
2 ^3B2 -7.5560505508
3 ^3B2 -7.5051574101
1 ^1A2 -7.5015090145
2 ^1A2 -7.2450978572
3 ^1A2 -7.2210814516
1 ^3A2 -7.5005555948
2 ^3A2 -7.2453570567
3 ^3A2 -7.2218875918
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.8056711684
Total CCSD energy: -7.8183580004
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1249302 | 3.39952 | 27419.018 | 91.82 |
| ^1A1 | 2 | 0.2250867 | 6.12492 | 49400.810 | 90.86 |
| ^1A1 | 3 | 0.2389716 | 6.50275 | 52448.196 | 92.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1108573 | 3.01658 | 24330.370 | 98.87 |
| ^3A1 | 2 | 0.2103168 | 5.72301 | 46159.201 | 98.21 |
| ^3A1 | 3 | 0.2351533 | 6.39885 | 51610.175 | 97.78 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1685293 | 4.58592 | 36987.906 | 90.76 |
| ^1B1 | 2 | 0.2525595 | 6.87249 | 55430.396 | 91.34 |
| ^1B1 | 3 | 0.3006885 | 8.18215 | 65993.492 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1464965 | 3.98637 | 32152.255 | 98.50 |
| ^3B1 | 2 | 0.2451164 | 6.66996 | 53796.838 | 97.82 |
| ^3B1 | 3 | 0.2933959 | 7.98371 | 64392.957 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1685293 | 4.58592 | 36987.906 | 90.76 |
| ^1B2 | 2 | 0.2525595 | 6.87249 | 55430.396 | 91.34 |
| ^1B2 | 3 | 0.3006885 | 8.18215 | 65993.492 | 90.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1464965 | 3.98637 | 32152.255 | 98.50 |
| ^3B2 | 2 | 0.2451164 | 6.66996 | 53796.838 | 97.82 |
| ^3B2 | 3 | 0.2933959 | 7.98371 | 64392.957 | 97.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2972439 | 8.08842 | 65237.500 | 90.90 |
| ^1A2 | 2 | 0.5266121 | 14.32984 | 115577.993 | 40.24 |
| ^1A2 | 3 | 0.5678751 | 15.45267 | 124634.170 | 75.48 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2971877 | 8.08689 | 65225.163 | 97.74 |
| ^3A2 | 2 | 0.5526757 | 15.03907 | 121298.288 | 97.87 |
| ^3A2 | 3 | 0.5746340 | 15.63659 | 126117.588 | 97.69 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6934277610
2 ^1A1 -7.5932713440
3 ^1A1 -7.5793864328
1 ^3A1 -7.7075006759
2 ^3A1 -7.6080412057
3 ^3A1 -7.5832047365
1 ^1B1 -7.6498286981
2 ^1B1 -7.5657985314
3 ^1B1 -7.5176695240
1 ^3B1 -7.6718615443
2 ^3B1 -7.5732415665
3 ^3B1 -7.5249620971
1 ^1B2 -7.6498286981
2 ^1B2 -7.5657985314
3 ^1B2 -7.5176695240
1 ^3B2 -7.6718615443
2 ^3B2 -7.5732415665
3 ^3B2 -7.5249620971
1 ^1A2 -7.5211140766
2 ^1A2 -7.2917459122
3 ^1A2 -7.2504829309
1 ^3A2 -7.5211702880
2 ^3A2 -7.2656823279
3 ^3A2 -7.2437239836
Total SCF energy: -7.7396354154
Total RSTAR energy: -7.8183580004
Total CC3 energy: -7.8186875440
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1243025 | 3.38244 | 27281.251 | 91.47 |
| ^1A1 | 2 | 0.2245011 | 6.10898 | 49272.288 | 90.59 |
| ^1A1 | 3 | 0.2384731 | 6.48918 | 52338.796 | 91.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1107840 | 3.01458 | 24314.268 | 98.83 |
| ^3A1 | 2 | 0.2099581 | 5.71325 | 46080.484 | 98.15 |
| ^3A1 | 3 | 0.2347078 | 6.38672 | 51512.413 | 97.70 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1679254 | 4.56948 | 36855.368 | 90.45 |
| ^1B1 | 2 | 0.2520464 | 6.85853 | 55317.795 | 91.06 |
| ^1B1 | 3 | 0.3001537 | 8.16760 | 65876.129 | 90.55 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1462226 | 3.97892 | 32092.149 | 98.44 |
| ^3B1 | 2 | 0.2446643 | 6.65765 | 53697.605 | 97.75 |
| ^3B1 | 3 | 0.2929536 | 7.97167 | 64295.889 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1679254 | 4.56948 | 36855.368 | 90.45 |
| ^1B2 | 2 | 0.2520464 | 6.85853 | 55317.795 | 91.06 |
| ^1B2 | 3 | 0.3001537 | 8.16760 | 65876.129 | 90.55 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1462226 | 3.97892 | 32092.149 | 98.44 |
| ^3B2 | 2 | 0.2446643 | 6.65765 | 53697.605 | 97.75 |
| ^3B2 | 3 | 0.2929536 | 7.97167 | 64295.889 | 97.75 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2967274 | 8.07436 | 65124.133 | 90.61 |
| ^1A2 | 2 | 0.5190835 | 14.12498 | 113925.665 | 30.31 |
| ^1A2 | 3 | 0.5652668 | 15.38169 | 124061.716 | 74.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2967367 | 8.07462 | 65126.179 | 97.66 |
| ^3A2 | 2 | 0.5522498 | 15.02748 | 121204.822 | 97.79 |
| ^3A2 | 3 | 0.5741429 | 15.62322 | 126009.810 | 97.60 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -7.6943850183
2 ^1A1 -7.5941864774
3 ^1A1 -7.5802144392
1 ^3A1 -7.7079035859
2 ^3A1 -7.6087294081
3 ^3A1 -7.5839797173
1 ^1B1 -7.6507621299
2 ^1B1 -7.5666411218
3 ^1B1 -7.5185338113
1 ^3B1 -7.6724649519
2 ^3B1 -7.5740232506
3 ^3B1 -7.5257339160
1 ^1B2 -7.6507621299
2 ^1B2 -7.5666411218
3 ^1B2 -7.5185338113
1 ^3B2 -7.6724649519
2 ^3B2 -7.5740232506
3 ^3B2 -7.5257339160
1 ^1A2 -7.5219601579
2 ^1A2 -7.2996040173
3 ^1A2 -7.2534207690
1 ^3A2 -7.5219508371
2 ^3A2 -7.2664377349
3 ^3A2 -7.2445445991
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 2243.246 575.125
Date and time (Linux) : Sat Jan 18 07:31:36 2020
Host name : nazare094.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 37 minutes 26 seconds
Total wall time used in DALTON: 9 minutes 36 seconds
Date and time (Linux) : Sat Jan 18 07:31:36 2020
Host name : nazare094.cluster
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