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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-13.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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) : Wed Oct 9 16:47:01 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
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-pVTZ
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=9.0 Atoms=1
F 0.00000000 0.0000000000 1.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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
----------------------------
9 : 0.00000000 0.00000000 0.35060596 Isotope 1
3 : 0.00000000 0.00000000 -0.94939404 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
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
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-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
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 -0.9493940396
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.687930 0.000000
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.687930
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.424834 0.000000 1.000000 0.000000
IC 2.424834 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 208417.98 MHz ( 6.952076 cm-1)
@ Nuclear repulsion energy : 20.769230769231 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
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 0.30727152 0.78100626 2.60515647
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.03 seconds
Total CPU time used in HERMIT: 1.07 seconds
Total wall time used in HERMIT: 0.18 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: 6 2 2 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
-26.390363 -3.078868 -1.285779 -0.449827 -0.178569
-0.105793
Huckel EWMO eigenvalues for symmetry : 2
-0.746906 -0.113094
Huckel EWMO eigenvalues for symmetry : 3
-0.746906 -0.113094
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:01 2019
Host name : nazare063.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 12
@ 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 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 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 12 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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -104.527984133 4.18D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.911480
@ MULPOP Li 0.64; F -0.64;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.193229246 9.55D-01 -6.65D-01 4 1 1 0
Virial theorem: -V/T = 1.946154
@ MULPOP Li 0.20; F -0.20;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.302502175 3.87D-01 -1.09D-01 4 1 1 0
Virial theorem: -V/T = 1.945227
@ MULPOP Li 0.02; F -0.02;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.348190191 3.15D-01 -4.57D-02 4 1 1 0
Virial theorem: -V/T = 1.954080
@ MULPOP Li -0.13; F 0.13;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.370558884 2.11D-01 -2.24D-02 4 1 1 0
Virial theorem: -V/T = 1.954863
@ MULPOP Li -0.17; F 0.17;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.389904366 9.92D-02 -1.93D-02 4 1 1 0
Virial theorem: -V/T = 1.958047
@ MULPOP Li -0.27; F 0.27;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -105.391693473 2.85D-02 -1.79D-03 4 1 1 0
Virial theorem: -V/T = 1.957798
@ MULPOP Li -0.29; F 0.29;
-----------------------------------------------------------------------------
@ 8 -105.391963921 1.10D-02 -2.70D-04 4 1 1 0
Virial theorem: -V/T = 1.958169
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 9 -105.391978909 1.57D-03 -1.50D-05 4 1 1 0
Virial theorem: -V/T = 1.958063
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 10 -105.391979521 2.48D-04 -6.12D-07 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 11 -105.391979537 2.83D-05 -1.61D-08 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 12 -105.391979537 7.21D-06 -2.04D-10 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 13 -105.391979537 2.64D-06 -1.65D-11 4 1 1 0
Virial theorem: -V/T = 1.958074
@ MULPOP Li -0.30; F 0.30;
-----------------------------------------------------------------------------
@ 14 -105.391979537 3.72D-07 -4.83D-13 4 1 1 0
@ *** DIIS converged in 14 iterations !
@ Converged SCF energy, gradient: -105.391979537420 3.72D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.43717457 -3.14392869 -1.43002659 -0.28660913 0.04288222
0.04632604 0.14521407 0.18950692 0.23880120 0.26427058
0.40142725 0.56501146 0.71518055 0.76364887 0.78627460
0.84801517 0.95247803 1.51939907 1.58888010 2.18542095
2.42825793 3.05156210 3.84739936 5.49754796
2 B1 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923
0.74318993 0.77493702 0.80559821 1.17745118 1.72289206
3.00113440 4.45691547 7.15360145 7.21538123 9.05324517
9.49576529
3 B2 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923
0.74318993 0.77493702 0.80559821 1.17745118 1.72289206
3.00113440 4.45691547 7.15360145 7.21538123 9.05324517
9.49576529
4 A2 0.23880120 0.71518055 0.78627460 2.42825793 7.08559071
8.88589778
E(LUMO) : 0.04233769 au (symmetry 2)
- E(HOMO) : -0.28660913 au (symmetry 1)
------------------------------------------
gap : 0.32894682 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.613 0.089
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.391979537420
@ Nuclear repulsion: 20.769230769231
@ Electronic energy: -126.161210306651
@ Final gradient norm: 0.000000372376
Date and time (Linux) : Wed Oct 9 16:47:01 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 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 -0.0024 -1.2242 0.1538 0.2506 0.0522 -0.1153 -0.2287
2 Li :s -0.0101 -2.0297 -1.3418 3.2280 -0.2962 -0.1717 -2.6865
3 Li :s -0.0003 0.8274 0.6320 -1.8010 -0.3386 0.6072 2.8521
4 Li :s 0.0048 1.0507 0.7050 -1.7573 -1.0238 2.2240 3.1501
5 Li :pz -0.0035 -0.4245 -0.3560 3.2881 -1.0340 2.1631 0.5173
6 Li :pz 0.0022 0.2300 0.1779 -1.7709 0.1473 -1.4617 1.1582
7 Li :pz 0.0012 0.1608 0.1384 -1.2584 1.4577 -0.1241 -1.0017
8 Li :dxx 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135
9 Li :dyy 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135
10 Li :dzz 0.0003 0.0068 0.0020 0.0896 0.0953 -0.0858 -0.3824
11 Li :dxx 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078
12 Li :dyy 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078
13 Li :dzz 0.0007 0.0413 0.0142 -0.1124 0.2534 -0.4107 -0.4337
14 Li :fxxz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652
15 Li :fyyz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652
16 Li :fzzz -0.0001 -0.0009 0.0030 -0.0245 0.0564 -0.0271 -0.1267
17 F :s -0.9938 0.0057 -0.0187 0.0437 -0.0058 0.0003 -0.0110
18 F :s 0.0186 -0.4218 -0.9625 0.4516 -0.0738 0.0144 -0.1124
19 F :s -0.0086 0.0161 -0.0050 0.0220 -0.0068 0.0442 0.0228
20 F :s 0.0032 0.2243 0.0375 -0.6375 0.4034 -0.8977 -0.8282
21 F :pz 0.0041 0.3317 -0.3135 -0.8203 0.1629 -0.2402 0.2402
22 F :pz -0.0018 -0.1170 0.0602 0.0428 -0.0254 0.0499 0.0477
23 F :pz -0.0016 -0.0516 0.0836 -0.1462 -0.1926 0.2385 0.7761
26 F :dzz -0.0017 -0.0143 0.0049 0.0025 0.0002 0.0042 0.0075
27 F :dxx -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172
28 F :dyy -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172
29 F :dzz -0.0030 -0.0144 -0.0105 0.0320 0.0089 0.0105 -0.0030
32 F :fzzz -0.0000 0.0149 -0.0013 -0.0121 0.0009 0.0001 0.0028
Orbital 8 9 10 11 12 13 14
1 Li :s 0.2953 0.0000 0.5833 -0.4680 -0.4313 -0.0000 -0.2783
2 Li :s 2.1401 0.0000 3.8839 -1.0041 -2.7890 -0.0000 -2.2840
3 Li :s -1.6321 0.0000 -5.8663 7.2078 2.3229 -0.0000 10.0710
4 Li :s -2.7286 -0.0000 -3.4954 2.5357 2.2166 0.0000 1.7670
5 Li :pz -1.5602 0.0000 -3.3757 2.9413 3.0640 -0.0000 1.8681
6 Li :pz 2.5304 -0.0000 1.9163 -0.3356 -3.5572 0.0000 -0.7204
7 Li :pz -0.2044 -0.0000 1.2164 -1.5210 -0.5946 0.0000 -0.7642
8 Li :dxx 0.0465 0.1290 0.4906 -0.4375 0.2757 -0.6072 -1.0512
9 Li :dyy 0.0465 -0.1290 0.4906 -0.4375 0.2757 0.6072 -1.0512
10 Li :dzz 0.0629 -0.0000 0.2025 -0.9513 0.0837 0.0000 -1.6571
11 Li :dxx 0.5885 -0.5863 0.4652 -1.4142 -0.4777 0.3826 -0.8727
12 Li :dyy 0.5885 0.5863 0.4652 -1.4142 -0.4777 -0.3826 -0.8727
13 Li :dzz 0.2855 -0.0000 1.4933 -1.1273 -0.1583 0.0000 -1.0886
14 Li :fxxz -0.0676 -0.0053 0.0590 -0.1211 0.3683 -0.2722 0.3366
15 Li :fyyz -0.0676 0.0053 0.0590 -0.1211 0.3683 0.2722 0.3366
16 Li :fzzz -0.0756 -0.0000 0.0977 -0.3580 0.3324 0.0000 -0.6160
17 F :s 0.0064 0.0000 0.0318 0.0016 -0.0402 -0.0000 0.0217
18 F :s -0.0710 -0.0000 0.1112 0.0104 -0.4383 0.0000 0.0543
19 F :s -0.1064 0.0000 -0.0019 0.1160 0.2674 -0.0000 0.1026
20 F :s 0.9868 -0.0000 1.5271 -2.5163 -2.0721 0.0000 -2.2620
21 F :pz -0.1995 0.0000 -0.2829 -0.2493 0.0080 0.0000 0.0999
22 F :pz -0.0441 0.0000 -0.1275 0.0581 0.0167 -0.0000 -0.0204
23 F :pz -0.2812 0.0000 -0.8827 1.6551 -0.1694 -0.0000 3.1008
24 F :dxx -0.0093 0.0004 -0.0024 0.0121 0.0273 -0.0105 0.0056
25 F :dyy -0.0093 -0.0004 -0.0024 0.0121 0.0273 0.0105 0.0056
26 F :dzz -0.0112 -0.0000 -0.0005 0.0062 0.0213 0.0000 0.0090
27 F :dxx -0.0830 -0.0129 -0.0109 0.1173 0.2158 -0.0037 0.0958
28 F :dyy -0.0830 0.0129 -0.0109 0.1173 0.2158 0.0037 0.0958
29 F :dzz -0.0446 0.0000 0.0808 -0.0004 0.1555 -0.0000 0.0289
32 F :fzzz -0.0062 -0.0000 -0.0115 0.0072 0.0143 0.0000 0.0074
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000
2 Li :px 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000
3 Li :px 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000
4 Li :dxz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000
5 Li :dxz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000
6 Li :fxxx 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041
7 Li :fxyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123
8 Li :fxzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000
9 F :px -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000
10 F :px -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000
11 F :px 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000
12 F :dxz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000
13 F :dxz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000
14 F :fxxx 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002
15 F :fxyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006
16 F :fxzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000
Orbital 8 9 10 11
1 Li :px 0.4230 9.1846 19.0435 21.9109
2 Li :px -0.8110 -3.9457 -10.9304 -11.5191
3 Li :px 0.0074 -3.7635 -7.0535 -8.4019
4 Li :dxz 1.4178 1.1840 3.3078 2.6273
5 Li :dxz -0.7107 -0.4776 -0.4309 -0.4450
6 Li :fxxx 0.2071 -0.4172 -0.0919 -0.3420
7 Li :fxyy 0.2071 -0.4172 -0.0919 -0.3420
8 Li :fxzz -0.1542 -0.1142 0.8405 0.1732
9 F :px -0.1146 -0.3735 0.0959 0.6019
10 F :px 0.0011 -0.8733 0.9281 -0.6007
11 F :px -0.4905 -0.4048 -6.2802 -5.0262
12 F :dxz -0.0003 -0.0173 -0.0376 -0.0072
13 F :dxz 0.0560 0.0253 -0.1720 1.4193
14 F :fxxx 0.0019 0.0564 -0.0510 0.0516
15 F :fxyy 0.0019 0.0564 -0.0510 0.0516
16 F :fxzz -0.0065 0.0447 -0.0659 0.0143
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000
2 Li :py 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000
3 Li :py 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000
4 Li :dyz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000
5 Li :dyz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000
6 Li :fxxy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123
7 Li :fyyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041
8 Li :fyzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000
9 F :py -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000
10 F :py -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000
11 F :py 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000
12 F :dyz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000
13 F :dyz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000
14 F :fxxy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006
15 F :fyyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002
16 F :fyzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000
Orbital 8 9 10 11
1 Li :py 0.4230 9.1846 19.0435 21.9109
2 Li :py -0.8110 -3.9457 -10.9304 -11.5191
3 Li :py 0.0074 -3.7635 -7.0535 -8.4019
4 Li :dyz 1.4178 1.1840 3.3078 2.6273
5 Li :dyz -0.7107 -0.4776 -0.4309 -0.4450
6 Li :fxxy 0.2071 -0.4172 -0.0919 -0.3420
7 Li :fyyy 0.2071 -0.4172 -0.0919 -0.3420
8 Li :fyzz -0.1542 -0.1142 0.8405 0.1732
9 F :py -0.1146 -0.3735 0.0959 0.6019
10 F :py 0.0011 -0.8733 0.9281 -0.6007
11 F :py -0.4905 -0.4048 -6.2802 -5.0262
12 F :dyz -0.0003 -0.0173 -0.0376 -0.0072
13 F :dyz 0.0560 0.0253 -0.1720 1.4193
14 F :fxxy 0.0019 0.0564 -0.0510 0.0516
15 F :fyyy 0.0019 0.0564 -0.0510 0.0516
16 F :fyzz -0.0065 0.0447 -0.0659 0.0143
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2581 -1.2144 -0.7793 -0.5719 -0.0563 -0.2171
2 Li :dxy 1.1725 0.7653 0.4715 0.2645 0.0388 0.0981
3 Li :fxyz 0.0107 -0.5444 0.8442 -0.2948 0.0332 -0.1155
4 F :dxy -0.0007 -0.0210 0.0048 0.0038 0.0421 -1.1786
5 F :dxy 0.0257 -0.0075 -0.0293 1.1115 -0.0391 0.6923
6 F :fxyz -0.0015 0.0036 0.0028 -0.0218 -1.0003 -0.0399
Total CPU time used in SIRIUS : 0.69 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:47:01 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -105.7386741787465354
Iter. 1: Coupled cluster CC2 energy : -105.7384731076398339
Iter. 2: Coupled cluster CC2 energy : -105.7419869555093754
Iter. 3: Coupled cluster CC2 energy : -105.7432742278385973
Iter. 4: Coupled cluster CC2 energy : -105.7431301510091259
Iter. 5: Coupled cluster CC2 energy : -105.7430235503518219
Iter. 6: Coupled cluster CC2 energy : -105.7430605898612868
Iter. 7: Coupled cluster CC2 energy : -105.7430651365822456
Iter. 8: Coupled cluster CC2 energy : -105.7430600827907341
Iter. 9: Coupled cluster CC2 energy : -105.7430597176161484
Iter. 10: Coupled cluster CC2 energy : -105.7430598363160641
Iter. 11: Coupled cluster CC2 energy : -105.7430597370696006
Iter. 12: Coupled cluster CC2 energy : -105.7430597825433409
Iter. 13: Coupled cluster CC2 energy : -105.7430597931702749
Iter. 14: Coupled cluster CC2 energy : -105.7430597511069266
Iter. 15: Coupled cluster CC2 energy : -105.7430597556117959
CC2 energy converged to within 0.10D-07 is -105.743059755612
Final 2-norm of the CC vector function: 1.40085357D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.3919795374
Total MP2 energy: -105.7386741787
Total CC2 energy: -105.7430597556
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1567210961 4.2645979592
2 0.1584494259 4.3116282050
3 0.2192023154 5.9647984247
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.586338659533709
@@ 1 2 -105.584610329750106
@@ 1 3 -105.523857440189005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2621 %
Double Excitation Contribution : 7.7379 %
||T1||/||T2|| : 3.4530
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.520436 |
| 1 1 | 2 4 | 86 | | 0.711153 |
| 1 1 | 3 4 | 87 | | -0.255735 |
| 1 1 | 4 4 | 88 | | 0.250630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.065862 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.148232 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.073495 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.106037 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.078984 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.063679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.192106
Printed all double excitations greater than 0.055634
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5024 %
Double Excitation Contribution : 7.4976 %
||T1||/||T2|| : 3.5125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.896252 |
| 1 1 | 4 4 | 88 | | 0.324625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.072038 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.146867 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.074126 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.093656 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.089663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.192356
Printed all double excitations greater than 0.054763
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8175 %
Double Excitation Contribution : 7.1825 %
||T1||/||T2|| : 3.5948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.304394 |
| 1 1 | 3 4 | 87 | | 0.762557 |
| 1 1 | 4 4 | 88 | | -0.394702 |
| 1 1 | 7 4 | 91 | | -0.199833 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.072923 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.109745 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.069906 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.064382 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.054649 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.077907 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.080333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192684
Printed all double excitations greater than 0.053600
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0716285864 1.9491129853
2 0.1537726137 4.1843656720
3 0.2060435656 5.6067306274
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.671431169197035
@@ 1 2 -105.589287141925411
@@ 1 3 -105.537016190016672
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4291 %
Double Excitation Contribution (+/-): 0.1270 % / 0.4439 %
||T1||/||T2|| : 13.1972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.532877 |
| 1 1 | 2 4 | 86 | | -0.456566 |
| 1 1 | 3 4 | 87 | | 0.602415 |
| 1 1 | 4 4 | 88 | | -0.231586 |
| 1 1 | 7 4 | 91 | | -0.248621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.019851 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.016315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.1844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7893 %
Double Excitation Contribution (+/-): 0.2557 % / 1.9550 %
||T1||/||T2|| : 6.6510
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.476234 |
| 1 1 | 2 4 | 86 | | 0.752452 |
| 1 1 | 3 4 | 87 | | 0.278177 |
| 1 1 | 4 4 | 88 | | 0.297488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.083686 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.056146 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.039620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197777
Printed all double excitations greater than 0.029737
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2927 %
Double Excitation Contribution (+/-): 0.2558 % / 2.4515 %
||T1||/||T2|| : 5.9948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.653539 |
| 1 1 | 2 4 | 86 | | -0.246961 |
| 1 1 | 3 4 | 87 | | -0.618719 |
| 1 1 | 4 4 | 88 | | 0.197889 |
| 1 1 | 7 4 | 91 | | 0.238740 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.046303 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.089704 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.042540 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.061363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.197274
Printed all double excitations greater than 0.032908
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558544795 4.2410161234
2 0.2446310456 6.6567493702
3 0.2958699559 8.0510310453
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.587205276079260
@@ 2 2 -105.498428710059230
@@ 2 3 -105.447189799743398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9116 %
Double Excitation Contribution : 10.0884 %
||T1||/||T2|| : 2.9854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.855035 |
| 2 1 | 2 4 | 47 | | -0.402913 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.123502 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.158854 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.116314 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.063846 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.096610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.189643
Printed all double excitations greater than 0.063525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0346 %
Double Excitation Contribution : 9.9654 %
||T1||/||T2|| : 3.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.394062 |
| 2 1 | 2 4 | 47 | | 0.831298 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109402 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.126041 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.125850 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.083449 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.065681 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.093903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189773
Printed all double excitations greater than 0.063136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2470 %
Double Excitation Contribution : 8.7530 %
||T1||/||T2|| : 3.2287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.938094 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.107760 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.142885 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.107133 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.063792 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.109322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191047
Printed all double excitations greater than 0.059171
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544909265 4.2039119583
2 0.2393117420 6.5120037566
3 0.2953610746 8.0371836815
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.588568829100396
@@ 2 2 -105.503748013645705
@@ 2 3 -105.447698681017087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6052 %
Double Excitation Contribution (+/-): 0.2477 % / 2.1471 %
||T1||/||T2|| : 6.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.869257 |
| 2 1 | 2 4 | 47 | | -0.455380 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.055483 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.070365 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.055034 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.050259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4553 %
Double Excitation Contribution (+/-): 0.2455 % / 2.2991 %
||T1||/||T2|| : 6.1885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.440663 |
| 2 1 | 2 4 | 47 | | 0.838475 |
| 2 1 | 4 4 | 49 | | -0.227389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.048375 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.061106 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044712 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.041432 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.038994 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.050717 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.036988 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.032312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8795 %
Double Excitation Contribution (+/-): 0.2419 % / 1.8786 %
||T1||/||T2|| : 6.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.968955 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.050803 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.066457 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.051730 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.047680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1558544795 4.2410161234
2 0.2446310456 6.6567493702
3 0.2958699559 8.0510310453
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.587205276079260
@@ 3 2 -105.498428710059230
@@ 3 3 -105.447189799743455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9116 %
Double Excitation Contribution : 10.0884 %
||T1||/||T2|| : 2.9854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.855035 |
| 3 1 | 2 4 | 47 | | -0.402913 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.123502 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.158854 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.116314 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.063846 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.096610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.189643
Printed all double excitations greater than 0.063525
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6567 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0346 %
Double Excitation Contribution : 9.9654 %
||T1||/||T2|| : 3.0058
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.394062 |
| 3 1 | 2 4 | 47 | | 0.831298 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109402 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.126041 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.125850 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.083449 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.065681 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.093903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.189773
Printed all double excitations greater than 0.063136
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2470 %
Double Excitation Contribution : 8.7530 %
||T1||/||T2|| : 3.2287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.938094 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.107760 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.142885 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.107133 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.063792 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.109322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191047
Printed all double excitations greater than 0.059171
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1544909265 4.2039119583
2 0.2393117420 6.5120037566
3 0.2953610746 8.0371836815
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.588568829100396
@@ 3 2 -105.503748013645705
@@ 3 3 -105.447698681017158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6052 %
Double Excitation Contribution (+/-): 0.2477 % / 2.1471 %
||T1||/||T2|| : 6.3841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.869257 |
| 3 1 | 2 4 | 47 | | -0.455380 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.055483 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.070365 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.055034 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.050259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197591
Printed all double excitations greater than 0.030950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4553 %
Double Excitation Contribution (+/-): 0.2455 % / 2.2991 %
||T1||/||T2|| : 6.1885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.440663 |
| 3 1 | 2 4 | 47 | | 0.838475 |
| 3 1 | 4 4 | 49 | | -0.227389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.048375 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.061106 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044712 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.041432 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.038994 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.050717 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.036988 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.032312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197439
Printed all double excitations greater than 0.031904
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8795 %
Double Excitation Contribution (+/-): 0.2419 % / 1.8786 %
||T1||/||T2|| : 6.7940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.968955 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.050803 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.066457 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.051730 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.047680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.197868
Printed all double excitations greater than 0.029124
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
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 0.2928974428 7.9701448503
2 0.6152464479 16.7417074765
3 0.6166380149 16.7795739429
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.450162312805858
@@ 4 2 -105.127813307752888
@@ 4 3 -105.126421740674630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1018 %
Double Excitation Contribution : 8.8982 %
||T1||/||T2|| : 3.1997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.949463 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.116768 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.147740 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.123692 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.071834 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.091002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.190895
Printed all double excitations greater than 0.059660
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.1440 %
Double Excitation Contribution : 11.8560 %
||T1||/||T2|| : 2.7266
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.605912 |
| 2 3 | 2 1 | 41 | | -0.264907 |
| 3 2 | 1 1 | 25 | | 0.606061 |
| 3 2 | 2 1 | 26 | | -0.264974 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.084098 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | 0.093924 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | -0.098474 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | 0.070134 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.084118 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.093946 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.098500 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.070150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.187770
Printed all double excitations greater than 0.068865
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2165 %
Double Excitation Contribution : 11.7835 %
||T1||/||T2|| : 2.7361
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.609328 |
| 2 3 | 2 1 | 41 | | 0.258717 |
| 3 2 | 1 1 | 25 | | 0.609134 |
| 3 2 | 2 1 | 26 | | -0.258631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | 0.084786 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.094689 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.099227 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | 14464 | -0.070671 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.084759 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.094659 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.099196 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | 12334 | 0.070651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.187847
Printed all double excitations greater than 0.068654
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
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 0.2954587469 8.0398414809
2 0.6144103183 16.7189552351
3 0.6170107774 16.7897173258
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.447601008681843
@@ 4 2 -105.128649437264230
@@ 4 3 -105.126048978202093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7521 %
Double Excitation Contribution (+/-): 0.2515 % / 1.9964 %
||T1||/||T2|| : 6.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.983308 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.055061 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.069154 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.057327 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.049160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.197739
Printed all double excitations greater than 0.029986
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.7190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8675 %
Double Excitation Contribution (+/-): 2.0579 % / 3.0746 %
||T1||/||T2|| : 4.2993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.623229 |
| 2 3 | 2 1 | 41 | | 0.284315 |
| 3 2 | 1 1 | 25 | | -0.623230 |
| 3 2 | 2 1 | 26 | | 0.284315 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.048175 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.050542 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.048174 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.050544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.194800
Printed all double excitations greater than 0.045310
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7148 %
Double Excitation Contribution (+/-): 2.1118 % / 3.1734 %
||T1||/||T2|| : 4.2333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.632235 |
| 2 3 | 2 1 | 41 | | -0.265650 |
| 3 2 | 1 1 | 25 | | -0.632315 |
| 3 2 | 2 1 | 26 | | 0.265691 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | -0.049159 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.051499 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.049165 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.051506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.194643
Printed all double excitations greater than 0.045979
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -105.7430597556117959
Iter. 1: Coupled cluster CCSD energy : -105.7305877385287829
Iter. 2: Coupled cluster CCSD energy : -105.7355205240048122
Iter. 3: Coupled cluster CCSD energy : -105.7385973946529134
Iter. 4: Coupled cluster CCSD energy : -105.7385894962828559
Iter. 5: Coupled cluster CCSD energy : -105.7387285485592940
Iter. 6: Coupled cluster CCSD energy : -105.7387785963270801
Iter. 7: Coupled cluster CCSD energy : -105.7388188095660126
Iter. 8: Coupled cluster CCSD energy : -105.7388237549169077
Iter. 9: Coupled cluster CCSD energy : -105.7388283191543366
Iter. 10: Coupled cluster CCSD energy : -105.7388274427815702
Iter. 11: Coupled cluster CCSD energy : -105.7388281026034349
Iter. 12: Coupled cluster CCSD energy : -105.7388291986917466
Iter. 13: Coupled cluster CCSD energy : -105.7388291915304137
CCSD energy converged to within 0.10D-07 is -105.738829191530
Final 2-norm of the CC vector function: 5.01385857D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.7430597556
Total CCSD energy: -105.7388291915
+--------------------------------------------+
! 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: 20710
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 0.1566066817 4.2614845858
2 0.1682309766 4.5777977403
3 0.2267582736 6.1704065071
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.582222509821833
@@ 1 2 -105.570598214928282
@@ 1 3 -105.512070917880919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2615 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4905 %
Double Excitation Contribution : 12.5095 %
||T1||/||T2|| : 2.6446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.650814 |
| 1 1 | 2 4 | 86 | | 0.483851 |
| 1 1 | 3 4 | 87 | | -0.397308 |
| 1 1 | 4 4 | 88 | | 0.192159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.088806 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.158345 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.166613 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.130037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.187073
Printed all double excitations greater than 0.070738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.5778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6716 %
Double Excitation Contribution : 9.3284 %
||T1||/||T2|| : 3.1177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.467999 |
| 1 1 | 2 4 | 86 | | 0.740452 |
| 1 1 | 3 4 | 87 | | 0.204877 |
| 1 1 | 4 4 | 88 | | 0.302627 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.065337 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.117588 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.065005 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.111703 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.077631 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.107559 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.092097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.190443
Printed all double excitations greater than 0.061085
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.1704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3376 %
Double Excitation Contribution : 8.6624 %
||T1||/||T2|| : 3.2472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.412996 |
| 1 1 | 2 4 | 86 | | 0.202298 |
| 1 1 | 3 4 | 87 | | 0.709597 |
| 1 1 | 4 4 | 88 | | -0.356677 |
| 1 1 | 7 4 | 91 | | -0.204389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.064527 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.101659 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.076388 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.115846 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.110327 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.091020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.191141
Printed all double excitations greater than 0.058864
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.0680897377 1.8528160145
2 0.1586044393 4.3158463349
3 0.2134127184 5.8072554748
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.670739453787988
@@ 1 2 -105.580224752241236
@@ 1 3 -105.525416473163048
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4586 %
Double Excitation Contribution (+/-): 0.0948 % / 0.4466 %
||T1||/||T2|| : 13.5543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.516453 |
| 1 1 | 2 4 | 86 | | -0.453116 |
| 1 1 | 3 4 | 87 | | 0.609385 |
| 1 1 | 4 4 | 88 | | -0.239964 |
| 1 1 | 7 4 | 91 | | -0.258946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.018684 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.014827 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.016528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199458
Printed all double excitations greater than 0.014715
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.3158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5047 %
Double Excitation Contribution (+/-): 0.1174 % / 2.3779 %
||T1||/||T2|| : 6.2511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.444108 |
| 1 1 | 2 4 | 86 | | 0.743553 |
| 1 1 | 3 4 | 87 | | 0.303884 |
| 1 1 | 4 4 | 88 | | 0.329260 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.077938 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.037337 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.076918 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.037776 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.032072 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.035130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.197489
Printed all double excitations greater than 0.031593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.8073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9659 %
Double Excitation Contribution (+/-): 0.0949 % / 2.9391 %
||T1||/||T2|| : 5.6532
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.669928 |
| 1 1 | 2 4 | 86 | | -0.242794 |
| 1 1 | 3 4 | 87 | | -0.578690 |
| 1 1 | 4 4 | 88 | | 0.236174 |
| 1 1 | 7 4 | 91 | | 0.250222 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.037702 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.101702 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.045564 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038656 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.050471 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.062344 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.036409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.196943
Printed all double excitations greater than 0.034837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.1636589705 4.4533871251
2 0.2519094714 6.8548054134
3 0.3008893303 8.1876151720
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.575170221050968
@@ 2 2 -105.486919720092871
@@ 2 3 -105.437939861210239
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6921 %
Double Excitation Contribution : 11.3079 %
||T1||/||T2|| : 2.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.824267 |
| 2 1 | 2 4 | 47 | | -0.445739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.071153 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.085882 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.112212 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.129935 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.148273 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.074770 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.097533 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.078516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.188353
Printed all double excitations greater than 0.067255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5062 %
Double Excitation Contribution : 11.4938 %
||T1||/||T2|| : 2.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.450478 |
| 2 1 | 2 4 | 47 | | 0.784329 |
| 2 1 | 4 4 | 49 | | -0.194155 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109466 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.118706 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.153834 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.071291 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.088116 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.082216 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.071740 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.072544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188155
Printed all double excitations greater than 0.067805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4185 %
Double Excitation Contribution : 10.5815 %
||T1||/||T2|| : 2.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.923333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.067363 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.117883 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.140671 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.153848 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.082566 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.112181 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.081376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189123
Printed all double excitations greater than 0.065059
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.1588727620 4.3231477669
2 0.2462086950 6.6996793967
3 0.2972111996 8.0875281425
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.579956429545589
@@ 2 2 -105.492620496483852
@@ 2 3 -105.441617991977679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2405 %
Double Excitation Contribution (+/-): 0.1033 % / 2.6562 %
||T1||/||T2|| : 5.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.832042 |
| 2 1 | 2 4 | 47 | | -0.511368 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.040572 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.053677 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.061721 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.071343 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.035032 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.048851 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.038449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.0995 % / 2.7309 %
||T1||/||T2|| : 5.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.511981 |
| 2 1 | 2 4 | 47 | | 0.785104 |
| 2 1 | 4 4 | 49 | | -0.237441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049578 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056351 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.064217 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.042786 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.035496 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.035509 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.041897 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.047387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2890 %
Double Excitation Contribution (+/-): 0.1084 % / 2.6025 %
||T1||/||T2|| : 5.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.958333 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.033240 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.059215 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.069262 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.077754 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.039621 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.053684 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.041378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032930
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.1636589705 4.4533871251
2 0.2519094714 6.8548054134
3 0.3008893303 8.1876151720
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.575170221050954
@@ 3 2 -105.486919720092843
@@ 3 3 -105.437939861210253
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6921 %
Double Excitation Contribution : 11.3079 %
||T1||/||T2|| : 2.8006
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.824267 |
| 3 1 | 2 4 | 47 | | -0.445739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.071153 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.085882 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.112212 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.129935 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.148273 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.074770 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.097533 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.078516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.188353
Printed all double excitations greater than 0.067255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5062 %
Double Excitation Contribution : 11.4938 %
||T1||/||T2|| : 2.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.450478 |
| 3 1 | 2 4 | 47 | | 0.784329 |
| 3 1 | 4 4 | 49 | | -0.194155 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.109466 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.118706 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.153834 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.071291 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.088116 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.082216 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.071740 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.072544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.188155
Printed all double excitations greater than 0.067805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.1876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4185 %
Double Excitation Contribution : 10.5815 %
||T1||/||T2|| : 2.9070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.923333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.067363 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.117883 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.140671 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.153848 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.082566 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.112181 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.081376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.189123
Printed all double excitations greater than 0.065059
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.1588727620 4.3231477669
2 0.2462086950 6.6996793967
3 0.2972111996 8.0875281425
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.579956429545589
@@ 3 2 -105.492620496483838
@@ 3 3 -105.441617991977694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2405 %
Double Excitation Contribution (+/-): 0.1033 % / 2.6562 %
||T1||/||T2|| : 5.9362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.832042 |
| 3 1 | 2 4 | 47 | | -0.511368 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.040572 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.053677 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.061721 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.071343 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.035032 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.048851 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.038449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.197221
Printed all double excitations greater than 0.033224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1696 %
Double Excitation Contribution (+/-): 0.0995 % / 2.7309 %
||T1||/||T2|| : 5.8592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.511981 |
| 3 1 | 2 4 | 47 | | 0.785104 |
| 3 1 | 4 4 | 49 | | -0.237441 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049578 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056351 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.064217 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.042786 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.035496 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.035509 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.041897 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.047387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2890 %
Double Excitation Contribution (+/-): 0.1084 % / 2.6025 %
||T1||/||T2|| : 5.9906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.958333 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.033240 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.059215 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.069262 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.077754 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.039621 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.053684 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.041378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032930
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.2980415552 8.1101232691
2 0.6708781368 18.2555227377
3 0.6746261527 18.3575114382
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.440787636330811
@@ 4 2 -105.067951054760456
@@ 4 3 -105.064203038868328
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2115 %
Double Excitation Contribution : 10.7885 %
||T1||/||T2|| : 2.8756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.938845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.087452 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.124150 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.142842 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.166335 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.084299 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.106226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.188904
Printed all double excitations greater than 0.065692
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2477 %
Double Excitation Contribution : 13.7523 %
||T1||/||T2|| : 2.5043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.536587 |
| 2 3 | 2 1 | 41 | | -0.349888 |
| 3 2 | 1 1 | 25 | | 0.536586 |
| 3 2 | 2 1 | 26 | | -0.349888 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.088505 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.088505 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.104897 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.078628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9239
Printed all single excitations greater than 0.185739
Printed all double excitations greater than 0.074168
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8869 %
Double Excitation Contribution : 8.1131 %
||T1||/||T2|| : 3.3654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.566966 |
| 2 3 | 2 1 | 41 | | 0.355683 |
| 3 2 | 1 1 | 25 | | 0.566966 |
| 3 2 | 2 1 | 26 | | -0.355683 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 21 2 4 | 8 105 | 14460 | -0.057778 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.070801 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | 12330 | 0.057778 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.070801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.191715
Printed all double excitations greater than 0.056967
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.2975917755 8.0978841397
2 0.6699967717 18.2315395735
3 0.6740122228 18.3408055573
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.441237416071985
@@ 4 2 -105.068832419854871
@@ 4 3 -105.064816968711312
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1305 %
Double Excitation Contribution (+/-): 0.1066 % / 2.7629 %
||T1||/||T2|| : 5.8180
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.979456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.045454 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.062859 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.071922 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.083994 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.041191 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.055385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.197110
Printed all double excitations greater than 0.033879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1507 %
Double Excitation Contribution (+/-): 0.7571 % / 2.0923 %
||T1||/||T2|| : 5.8392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.566026 |
| 2 3 | 2 1 | 41 | | 0.384549 |
| 3 2 | 1 1 | 25 | | -0.566025 |
| 3 2 | 2 1 | 26 | | 0.384549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | -0.036047 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.036047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197130
Printed all double excitations greater than 0.033760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2418 %
Double Excitation Contribution (+/-): 0.7943 % / 2.9639 %
||T1||/||T2|| : 5.0605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.579827 |
| 2 3 | 2 1 | 41 | | -0.364433 |
| 3 2 | 1 1 | 25 | | -0.579828 |
| 3 2 | 2 1 | 26 | | 0.364433 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.040529 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.040529 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.044343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.196206
Printed all double excitations greater than 0.038772
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -105.7388291915304137
Iter. 1: Coupled cluster CC3 energy : -105.7502127239513641
Iter. 2: Coupled cluster CC3 energy : -105.7495486837322858
Iter. 3: Coupled cluster CC3 energy : -105.7500843422768781
Iter. 4: Coupled cluster CC3 energy : -105.7504711377921041
Iter. 5: Coupled cluster CC3 energy : -105.7505198361654095
Iter. 6: Coupled cluster CC3 energy : -105.7504758922343626
Iter. 7: Coupled cluster CC3 energy : -105.7504943726353162
Iter. 8: Coupled cluster CC3 energy : -105.7504953046639713
Iter. 9: Coupled cluster CC3 energy : -105.7504927623755862
Iter. 10: Coupled cluster CC3 energy : -105.7504932081207158
Iter. 11: Coupled cluster CC3 energy : -105.7504931658048832
Iter. 12: Coupled cluster CC3 energy : -105.7504930191887098
Iter. 13: Coupled cluster CC3 energy : -105.7504930150566196
CC3 energy converged to within 0.10D-07 is -105.750493015057
Final 2-norm of the CC vector function: 5.67113099D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.7388291915
Total CC3 energy: -105.7504930151
+--------------------------------------------+
! 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: 20710
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= 0.226758
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1459647951 3.9719041208
2 0.1629743559 4.4347578134
3 0.2218149911 6.0358929474
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.604528219948349
@@ 1 2 -105.587518659205656
@@ 1 3 -105.528678023917834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3133 %
Double Excitation Contribution : 18.6867 %
||T1||/||T2|| : 2.0860
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.608088 |
| 1 1 | 2 4 | 86 | | 0.476639 |
| 1 1 | 3 4 | 87 | | -0.398293 |
| 1 1 | 4 4 | 88 | | 0.193251 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.107426 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.198123 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.202413 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091490 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.090473 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.167081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.180348
Printed all double excitations greater than 0.086456
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5360 %
Double Excitation Contribution : 14.4640 %
||T1||/||T2|| : 2.4318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.479534 |
| 1 1 | 2 4 | 86 | | 0.697511 |
| 1 1 | 3 4 | 87 | | 0.218154 |
| 1 1 | 4 4 | 88 | | 0.292557 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.091008 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.164010 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.077540 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.143164 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.089831 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.140372 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.110435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.184971
Printed all double excitations greater than 0.076063
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7843 %
Double Excitation Contribution : 13.2157 %
||T1||/||T2|| : 2.5626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.414960 |
| 1 1 | 2 4 | 86 | | 0.199204 |
| 1 1 | 3 4 | 87 | | 0.688526 |
| 1 1 | 4 4 | 88 | | -0.339576 |
| 1 1 | 7 4 | 91 | | -0.203020 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.087492 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.140258 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.094522 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.145137 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.140764 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.112188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.186316
Printed all double excitations greater than 0.072707
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= 0.221815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.145981 3.972347
2 0.162984 4.435030
3 0.221824 6.036140
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.528668936422619
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3145 %
Double Excitation Contribution : 18.6855 %
||T1||/||T2|| : 2.0861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.608135 |
| 1 1 | 2 4 | 86 | | 0.476609 |
| 1 1 | 3 4 | 87 | | -0.398284 |
| 1 1 | 4 4 | 88 | | 0.193230 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.107415 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.198099 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.202418 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091489 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.090457 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.167084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.180349
Printed all double excitations greater than 0.086453
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5447 %
Double Excitation Contribution : 14.4553 %
||T1||/||T2|| : 2.4327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.479522 |
| 1 1 | 2 4 | 86 | | 0.697580 |
| 1 1 | 3 4 | 87 | | 0.218141 |
| 1 1 | 4 4 | 88 | | 0.292572 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.090959 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.163944 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.077512 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.143101 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.089827 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.140330 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.110403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.184981
Printed all double excitations greater than 0.076040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7918 %
Double Excitation Contribution : 13.2082 %
||T1||/||T2|| : 2.5634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.414983 |
| 1 1 | 2 4 | 86 | | 0.199197 |
| 1 1 | 3 4 | 87 | | 0.688566 |
| 1 1 | 4 4 | 88 | | -0.339585 |
| 1 1 | 7 4 | 91 | | -0.203008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.087441 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.140176 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.094487 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.145112 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.140737 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.112180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.186324
Printed all double excitations greater than 0.072686
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= 0.162984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146180 3.977762
2 0.163081 4.437654
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.587412210154127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4476 %
Double Excitation Contribution : 18.5524 %
||T1||/||T2|| : 2.0953
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.609244 |
| 1 1 | 2 4 | 86 | | 0.476489 |
| 1 1 | 3 4 | 87 | | -0.398484 |
| 1 1 | 4 4 | 88 | | 0.192997 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.107046 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.197198 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.201814 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.091060 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.089924 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.166325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.180497
Printed all double excitations greater than 0.086145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.4377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6737 %
Double Excitation Contribution : 14.3263 %
||T1||/||T2|| : 2.4454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.479400 |
| 1 1 | 2 4 | 86 | | 0.698540 |
| 1 1 | 3 4 | 87 | | 0.217950 |
| 1 1 | 4 4 | 88 | | 0.292823 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.090312 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | -0.162834 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.077280 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.142310 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.089626 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.139579 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.110017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.185120
Printed all double excitations greater than 0.075700
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146235 3.979262
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.604257831320183
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4776 %
Double Excitation Contribution : 18.5224 %
||T1||/||T2|| : 2.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | -0.609424 |
| 1 1 | 2 4 | 86 | | 0.476578 |
| 1 1 | 3 4 | 87 | | -0.398473 |
| 1 1 | 4 4 | 88 | | 0.192995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | 0.106937 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.196972 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.201655 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.090966 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.089816 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | -0.166180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.180530
Printed all double excitations greater than 0.086075
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.213413
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0715532349 1.9470625665
2 0.1563000507 4.2531407307
3 0.2097455221 5.7074659887
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.678939780148809
@@ 1 2 -105.594192964392136
@@ 1 3 -105.540747492938166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3363 %
Double Excitation Contribution (+/-): 0.1114 % / 0.5523 %
||T1||/||T2|| : 12.2337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.515683 |
| 1 1 | 2 4 | 86 | | -0.452115 |
| 1 1 | 3 4 | 87 | | 0.608062 |
| 1 1 | 4 4 | 88 | | -0.243193 |
| 1 1 | 7 4 | 91 | | -0.260247 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022636 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017930 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8719 %
Double Excitation Contribution (+/-): 0.1495 % / 3.9786 %
||T1||/||T2|| : 4.8192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.441917 |
| 1 1 | 2 4 | 86 | | 0.743121 |
| 1 1 | 3 4 | 87 | | 0.283965 |
| 1 1 | 4 4 | 88 | | 0.329426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.107066 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.052079 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.102809 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045890 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.041209 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.047178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0690 %
Double Excitation Contribution (+/-): 0.1227 % / 4.8083 %
||T1||/||T2|| : 4.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.653225 |
| 1 1 | 2 4 | 86 | | -0.254307 |
| 1 1 | 3 4 | 87 | | -0.578854 |
| 1 1 | 4 4 | 88 | | 0.233061 |
| 1 1 | 7 4 | 91 | | 0.248045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048508 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.133471 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.061703 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.045620 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.064849 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.085230 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.044621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044412
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= 0.209746
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071551 1.946998
2 0.156289 4.252836
3 0.209733 5.707125
Converged root to diff. 0.000013 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.540760038059375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3362 %
Double Excitation Contribution (+/-): 0.1114 % / 0.5523 %
||T1||/||T2|| : 12.2335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.515703 |
| 1 1 | 2 4 | 86 | | -0.452104 |
| 1 1 | 3 4 | 87 | | 0.608059 |
| 1 1 | 4 4 | 88 | | -0.243183 |
| 1 1 | 7 4 | 91 | | -0.260245 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022637 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017930 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199335
Printed all double excitations greater than 0.016294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8719 %
Double Excitation Contribution (+/-): 0.1495 % / 3.9786 %
||T1||/||T2|| : 4.8192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.441914 |
| 1 1 | 2 4 | 86 | | 0.743127 |
| 1 1 | 3 4 | 87 | | 0.283946 |
| 1 1 | 4 4 | 88 | | 0.329434 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.107066 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.052079 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.102808 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045890 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.041209 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.047178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195828
Printed all double excitations greater than 0.040635
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0690 %
Double Excitation Contribution (+/-): 0.1227 % / 4.8082 %
||T1||/||T2|| : 4.3909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.653207 |
| 1 1 | 2 4 | 86 | | -0.254301 |
| 1 1 | 3 4 | 87 | | -0.578872 |
| 1 1 | 4 4 | 88 | | 0.233065 |
| 1 1 | 7 4 | 91 | | 0.248052 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.048507 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | -0.133470 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.061703 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.045619 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.064848 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.085231 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.044621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044412
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= 0.156289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071556 1.947130
2 0.156341 4.254260
Converged root to diff. -0.000052 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.594151832141250
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3386 %
Double Excitation Contribution (+/-): 0.1110 % / 0.5504 %
||T1||/||T2|| : 12.2553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.515813 |
| 1 1 | 2 4 | 86 | | -0.452101 |
| 1 1 | 3 4 | 87 | | 0.608079 |
| 1 1 | 4 4 | 88 | | -0.243089 |
| 1 1 | 7 4 | 91 | | -0.260178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022569 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017873 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199337
Printed all double excitations greater than 0.016265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.2543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9143 %
Double Excitation Contribution (+/-): 0.1483 % / 3.9374 %
||T1||/||T2|| : 4.8452
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.442074 |
| 1 1 | 2 4 | 86 | | 0.743233 |
| 1 1 | 3 4 | 87 | | 0.284155 |
| 1 1 | 4 4 | 88 | | 0.329445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.106357 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.051748 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | -0.102199 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.045738 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.041028 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | 0.046924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195872
Printed all double excitations greater than 0.040426
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.071556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.071561 1.947273
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.678932054530492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3423 %
Double Excitation Contribution (+/-): 0.1103 % / 0.5473 %
||T1||/||T2|| : 12.2903
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.515949 |
| 1 1 | 2 4 | 86 | | -0.452078 |
| 1 1 | 3 4 | 87 | | 0.608133 |
| 1 1 | 4 4 | 88 | | -0.242962 |
| 1 1 | 7 4 | 91 | | -0.260079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.022465 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.017771 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.019815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199341
Printed all double excitations greater than 0.016219
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.300889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1588146537 4.3215665609
2 0.2472057460 6.7268105342
3 0.2962739602 8.0620245615
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.591678361322067
@@ 2 2 -105.503287269022863
@@ 2 3 -105.454219054889492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4780 %
Double Excitation Contribution : 17.5220 %
||T1||/||T2|| : 2.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.791408 |
| 2 1 | 2 4 | 47 | | -0.435685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092809 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108412 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.145817 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.169682 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.189561 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.099044 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.116012 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.096576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.181635
Printed all double excitations greater than 0.083718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3369 %
Double Excitation Contribution : 17.6631 %
||T1||/||T2|| : 2.1591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.439472 |
| 2 1 | 2 4 | 47 | | 0.751986 |
| 2 1 | 4 4 | 49 | | -0.188647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140539 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153728 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191778 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092067 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102413 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098923 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.096451 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.097354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.181479
Printed all double excitations greater than 0.084055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8669 %
Double Excitation Contribution : 16.1331 %
||T1||/||T2|| : 2.2800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.891451 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.152543 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.183072 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.194457 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.108068 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.131258 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.098662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183158
Printed all double excitations greater than 0.080332
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= 0.296274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158824 4.321814
2 0.247214 6.727043
3 0.296283 8.062264
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.454210273904764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4885 %
Double Excitation Contribution : 17.5115 %
||T1||/||T2|| : 2.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.791465 |
| 2 1 | 2 4 | 47 | | -0.435701 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092775 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108389 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.145757 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.169607 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.189507 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.099015 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.115979 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.096570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.181646
Printed all double excitations greater than 0.083693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3467 %
Double Excitation Contribution : 17.6533 %
||T1||/||T2|| : 2.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.439498 |
| 2 1 | 2 4 | 47 | | 0.752033 |
| 2 1 | 4 4 | 49 | | -0.188647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140489 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153676 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191730 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092048 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102395 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098915 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.096397 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.097320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.181490
Printed all double excitations greater than 0.084032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8750 %
Double Excitation Contribution : 16.1250 %
||T1||/||T2|| : 2.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.891496 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.152493 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.183012 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | -0.194408 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.108045 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.131233 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.098653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183167
Printed all double excitations greater than 0.080312
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= 0.247214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158898 4.323841
2 0.247282 6.728884
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.503211067014789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6225 %
Double Excitation Contribution : 17.3775 %
||T1||/||T2|| : 2.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.792184 |
| 2 1 | 2 4 | 47 | | -0.435924 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092343 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108011 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.145042 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.168744 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.188702 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.098538 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.115660 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.096291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.181794
Printed all double excitations greater than 0.083373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4747 %
Double Excitation Contribution : 17.5253 %
||T1||/||T2|| : 2.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.439805 |
| 2 1 | 2 4 | 47 | | 0.752648 |
| 2 1 | 4 4 | 49 | | -0.188742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.139888 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.152988 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191072 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.091689 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102194 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098685 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.095825 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.096771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.181631
Printed all double excitations greater than 0.083726
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159031 4.327451
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159031 4.327445
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.591462339393061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8449 %
Double Excitation Contribution : 17.1551 %
||T1||/||T2|| : 2.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.793379 |
| 2 1 | 2 4 | 47 | | -0.436292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.091636 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.107361 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.143865 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.167322 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.187366 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.097758 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.115127 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.095812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.182038
Printed all double excitations greater than 0.082837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.297211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557866378 4.2391700568
2 0.2429898366 6.6120898019
3 0.2938990729 7.9974005913
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.594706377225179
@@ 2 2 -105.507503178490467
@@ 2 3 -105.456593942168567
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3579 %
Double Excitation Contribution (+/-): 0.1322 % / 4.5099 %
||T1||/||T2|| : 4.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.827955 |
| 2 1 | 2 4 | 47 | | -0.500761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045873 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054077 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.073788 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.085547 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.095859 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.049248 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.060384 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.049249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3451 %
Double Excitation Contribution (+/-): 0.1280 % / 4.5269 %
||T1||/||T2|| : 4.5258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.497239 |
| 2 1 | 2 4 | 47 | | 0.785258 |
| 2 1 | 4 4 | 49 | | -0.234403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067281 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076647 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086127 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045236 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.047115 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.056232 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.061566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5707 %
Double Excitation Contribution (+/-): 0.1362 % / 4.2931 %
||T1||/||T2|| : 4.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.949978 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.080086 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.094316 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.102559 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.054537 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.065742 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.051991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042092
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= 0.293899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155775 4.238852
2 0.242979 6.611786
3 0.293890 7.997140
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.456603502814758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3578 %
Double Excitation Contribution (+/-): 0.1322 % / 4.5099 %
||T1||/||T2|| : 4.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.827967 |
| 2 1 | 2 4 | 47 | | -0.500742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045871 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054075 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.073790 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.085548 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.095860 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.049248 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.060385 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.049250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3451 %
Double Excitation Contribution (+/-): 0.1280 % / 4.5269 %
||T1||/||T2|| : 4.5258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.497215 |
| 2 1 | 2 4 | 47 | | 0.785270 |
| 2 1 | 4 4 | 49 | | -0.234407 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067282 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076648 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086128 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045237 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.047112 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.056230 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.061563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5707 %
Double Excitation Contribution (+/-): 0.1362 % / 4.2931 %
||T1||/||T2|| : 4.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.949977 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.080085 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.094315 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | 0.102559 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.054537 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.065742 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.051991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042092
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= 0.242979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155838 4.240576
2 0.243043 6.613525
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.507450449500297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4066 %
Double Excitation Contribution (+/-): 0.1311 % / 4.4623 %
||T1||/||T2|| : 4.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828126 |
| 2 1 | 2 4 | 47 | | -0.500943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045559 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053802 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.073300 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.084948 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.095314 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.048922 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.060149 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.049059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3902 %
Double Excitation Contribution (+/-): 0.1269 % / 4.4829 %
||T1||/||T2|| : 4.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.497554 |
| 2 1 | 2 4 | 47 | | 0.785316 |
| 2 1 | 4 4 | 49 | | -0.234406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.066901 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076198 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.085684 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052408 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045072 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.046814 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.055855 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.061228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042941
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155919 4.242777
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.594573828605135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4788 %
Double Excitation Contribution (+/-): 0.1295 % / 4.3917 %
||T1||/||T2|| : 4.5954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.828452 |
| 2 1 | 2 4 | 47 | | -0.501109 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045095 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053380 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.072574 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.084072 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | 0.094492 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.048442 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.059804 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.048754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042526
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.300889
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1588146537 4.3215665609
2 0.2472057460 6.7268105342
3 0.2962739602 8.0620245615
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.591678361322067
@@ 3 2 -105.503287269022863
@@ 3 3 -105.454219054889478
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4780 %
Double Excitation Contribution : 17.5220 %
||T1||/||T2|| : 2.1696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.791408 |
| 3 1 | 2 4 | 47 | | -0.435685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092809 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108412 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.145817 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.169682 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.189561 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.099044 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.116012 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.096576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.181635
Printed all double excitations greater than 0.083718
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3369 %
Double Excitation Contribution : 17.6631 %
||T1||/||T2|| : 2.1591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.439472 |
| 3 1 | 2 4 | 47 | | 0.751986 |
| 3 1 | 4 4 | 49 | | -0.188647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140539 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153728 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191778 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092067 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102413 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098923 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.096451 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.097354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.181479
Printed all double excitations greater than 0.084055
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8669 %
Double Excitation Contribution : 16.1331 %
||T1||/||T2|| : 2.2800
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.891451 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.152543 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.183072 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.194457 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.108068 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.131258 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.098662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183158
Printed all double excitations greater than 0.080332
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= 0.296274
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158824 4.321814
2 0.247214 6.727043
3 0.296283 8.062264
Converged root to diff. -0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.454210273904735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4885 %
Double Excitation Contribution : 17.5115 %
||T1||/||T2|| : 2.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.791465 |
| 3 1 | 2 4 | 47 | | -0.435701 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092775 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108389 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.145757 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.169607 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.189507 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.099015 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.115979 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.096570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.181646
Printed all double excitations greater than 0.083693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.3467 %
Double Excitation Contribution : 17.6533 %
||T1||/||T2|| : 2.1598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.439498 |
| 3 1 | 2 4 | 47 | | 0.752033 |
| 3 1 | 4 4 | 49 | | -0.188647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.140489 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.153676 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191730 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.092048 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102395 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098915 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.096397 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.097320 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.181490
Printed all double excitations greater than 0.084032
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8750 %
Double Excitation Contribution : 16.1250 %
||T1||/||T2|| : 2.2807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.891496 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.152493 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.183012 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | -0.194408 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.108045 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.131233 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.098653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.183167
Printed all double excitations greater than 0.080312
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= 0.247214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.158898 4.323841
2 0.247282 6.728884
Converged root to diff. -0.000068 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.503211067014789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.6225 %
Double Excitation Contribution : 17.3775 %
||T1||/||T2|| : 2.1805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.792184 |
| 3 1 | 2 4 | 47 | | -0.435924 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.092343 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108011 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.145042 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.168744 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.188702 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.098538 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.115660 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.096291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.181794
Printed all double excitations greater than 0.083373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4747 %
Double Excitation Contribution : 17.5253 %
||T1||/||T2|| : 2.1693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.439805 |
| 3 1 | 2 4 | 47 | | 0.752648 |
| 3 1 | 4 4 | 49 | | -0.188742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.139888 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.152988 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.191072 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.091689 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.102194 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.098685 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.095825 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.096771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.181631
Printed all double excitations greater than 0.083726
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.158898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159031 4.327451
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.159031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.159031 4.327445
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.591462339393061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8449 %
Double Excitation Contribution : 17.1551 %
||T1||/||T2|| : 2.1975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.793379 |
| 3 1 | 2 4 | 47 | | -0.436292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | -0.091636 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.107361 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.143865 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.167322 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.187366 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.097758 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.115127 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.095812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.182038
Printed all double excitations greater than 0.082837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.297211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557866378 4.2391700568
2 0.2429898366 6.6120898019
3 0.2938990729 7.9974005913
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.594706377225194
@@ 3 2 -105.507503178490467
@@ 3 3 -105.456593942168539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3579 %
Double Excitation Contribution (+/-): 0.1322 % / 4.5099 %
||T1||/||T2|| : 4.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.827955 |
| 3 1 | 2 4 | 47 | | -0.500761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045873 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054077 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.073788 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.085547 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.095859 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.049248 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.060384 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.049249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3451 %
Double Excitation Contribution (+/-): 0.1280 % / 4.5269 %
||T1||/||T2|| : 4.5258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.497239 |
| 3 1 | 2 4 | 47 | | 0.785258 |
| 3 1 | 4 4 | 49 | | -0.234403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067281 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076647 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086127 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045236 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.047115 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.056232 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.061566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5707 %
Double Excitation Contribution (+/-): 0.1362 % / 4.2931 %
||T1||/||T2|| : 4.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.949978 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.080086 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.094316 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.102559 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.054537 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.065742 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.051991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042092
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= 0.293899
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155775 4.238852
2 0.242979 6.611786
3 0.293890 7.997140
Converged root to diff. 0.000010 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.456603502814730
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2389 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3578 %
Double Excitation Contribution (+/-): 0.1322 % / 4.5099 %
||T1||/||T2|| : 4.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.827967 |
| 3 1 | 2 4 | 47 | | -0.500742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045871 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.054075 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.073790 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.085548 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.095860 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.049248 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.060385 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.049250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195303
Printed all double excitations greater than 0.043091
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3451 %
Double Excitation Contribution (+/-): 0.1280 % / 4.5269 %
||T1||/||T2|| : 4.5258
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.497215 |
| 3 1 | 2 4 | 47 | | 0.785270 |
| 3 1 | 4 4 | 49 | | -0.234407 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.067282 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076648 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.086128 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052593 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045237 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.047112 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.056230 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.061563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195290
Printed all double excitations greater than 0.043150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5707 %
Double Excitation Contribution (+/-): 0.1362 % / 4.2931 %
||T1||/||T2|| : 4.6451
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.949977 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.080085 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.094315 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | 0.102559 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.054537 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.065742 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.051991 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195521
Printed all double excitations greater than 0.042092
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= 0.242979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155838 4.240576
2 0.243043 6.613525
Converged root to diff. -0.000064 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.507450449500297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4066 %
Double Excitation Contribution (+/-): 0.1311 % / 4.4623 %
||T1||/||T2|| : 4.5574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828126 |
| 3 1 | 2 4 | 47 | | -0.500943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045559 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053802 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.073300 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.084948 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.095314 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.048922 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.060149 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.049059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195353
Printed all double excitations greater than 0.042865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3902 %
Double Excitation Contribution (+/-): 0.1269 % / 4.4829 %
||T1||/||T2|| : 4.5489
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.497554 |
| 3 1 | 2 4 | 47 | | 0.785316 |
| 3 1 | 4 4 | 49 | | -0.234406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.066901 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.076198 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.085684 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.052408 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.045072 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.046814 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.055855 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.061228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.195336
Printed all double excitations greater than 0.042941
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155919 4.242777
Converged root to diff. -0.000081 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.594573828605149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4788 %
Double Excitation Contribution (+/-): 0.1295 % / 4.3917 %
||T1||/||T2|| : 4.5954
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.828452 |
| 3 1 | 2 4 | 47 | | -0.501109 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | 0.045095 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.053380 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.072574 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.084072 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | 0.094492 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.048442 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.059804 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.048754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042526
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.674626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2932186731 7.9788859709
2 0.5568615401 15.1529733190
3 0.6442859446 17.5319123807
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.457274341969850
@@ 4 2 -105.193631474972733
@@ 4 3 -105.106207070414598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4051 %
Double Excitation Contribution : 17.5949 %
||T1||/||T2|| : 2.1641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.902187 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.109412 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.167770 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.194303 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.217431 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.112992 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.129684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.181554
Printed all double excitations greater than 0.083893
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0490 %
Double Excitation Contribution : 96.9510 %
||T1||/||T2|| : 0.1773
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.143188 |
| 4 1 | 2 4 | 20 | | -0.077125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.320134 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.377203 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.377203 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.400885 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.209208 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.210796 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.321530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8751
Printed all single excitations greater than 0.034923
Printed all double excitations greater than 0.196927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3436 %
Double Excitation Contribution : 74.6564 %
||T1||/||T2|| : 0.5826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.269197 |
| 2 3 | 2 1 | 41 | | -0.146681 |
| 3 2 | 1 1 | 25 | | 0.269197 |
| 3 2 | 2 1 | 26 | | -0.146681 |
| 4 1 | 1 4 | 19 | | 0.171430 |
| 4 1 | 2 4 | 20 | | -0.178340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.347876 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.242864 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.242864 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.306634 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.242044 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.462261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9244
Printed all single excitations greater than 0.100685
Printed all double excitations greater than 0.172808
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= 0.644286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293269 7.980268
2 0.558747 15.204290
3 0.645732 17.571264
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= 0.645732
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293267 7.980198
2 0.558658 15.201868
3 0.645666 17.569459
Converged root to diff. 0.000066 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.104827257096332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5112 %
Double Excitation Contribution : 17.4888 %
||T1||/||T2|| : 2.1721
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.902771 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.109201 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.167102 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.193502 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.216761 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.112631 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.129405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.181671
Printed all double excitations greater than 0.083639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.2019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1005 %
Double Excitation Contribution : 96.8995 %
||T1||/||T2|| : 0.1789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.143897 |
| 4 1 | 2 4 | 20 | | -0.078443 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.317128 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.375518 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.375518 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.401185 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.209925 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.211277 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.323623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8740
Printed all single excitations greater than 0.035217
Printed all double excitations greater than 0.196875
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.1310 %
Double Excitation Contribution : 70.8690 %
||T1||/||T2|| : 0.6411
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | 0.294748 |
| 2 3 | 2 1 | 41 | | -0.162943 |
| 3 2 | 1 1 | 25 | | 0.294748 |
| 3 2 | 2 1 | 26 | | -0.162943 |
| 4 1 | 1 4 | 19 | | 0.166538 |
| 4 1 | 2 4 | 20 | | -0.178005 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.331927 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.234874 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.234874 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | -0.298176 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.234868 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.448093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9228
Printed all single excitations greater than 0.107946
Printed all double excitations greater than 0.168367
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= 0.558658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293407 7.984006
2 0.563740 15.340158
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= 0.563740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293397 7.983736
2 0.563456 15.332425
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= 0.563456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293397 7.983751
2 0.563472 15.332861
Converged root to diff. -0.000016 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.187020714702768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7878 %
Double Excitation Contribution : 17.2122 %
||T1||/||T2|| : 2.1931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.904286 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.108578 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.165379 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.191447 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.214968 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.111668 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.128681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.181976
Printed all double excitations greater than 0.082975
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.3329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.2418 %
Double Excitation Contribution : 96.7582 %
||T1||/||T2|| : 0.1830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.145724 |
| 4 1 | 2 4 | 20 | | -0.081995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.309392 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.371013 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.371013 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.401802 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.211989 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.212502 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.329238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8712
Printed all single excitations greater than 0.036010
Printed all double excitations greater than 0.196732
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293397
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293783 7.994231
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293782 7.994214
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.456711046212405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.5250 %
Double Excitation Contribution : 16.4750 %
||T1||/||T2|| : 2.2516
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.908319 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.106876 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.160796 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.185954 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.210105 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.109016 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.126647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.182784
Printed all double excitations greater than 0.081179
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.674012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2937162804 7.9924265559
2 0.5716444625 15.5552370998
3 0.6064626961 16.5026894327
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.456776734611694
@@ 4 2 -105.178848552583943
@@ 4 3 -105.144030318952773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8998 %
Double Excitation Contribution (+/-): 0.1456 % / 4.9546 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.968221 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.058810 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.089387 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.103217 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.115697 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.059340 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.069639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8651 %
Double Excitation Contribution (+/-): 0.2360 % / 96.8989 %
||T1||/||T2|| : 0.1717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.094771 |
| 2 3 | 2 1 | 41 | | 0.070225 |
| 3 2 | 1 1 | 25 | | 0.094771 |
| 3 2 | 2 1 | 26 | | -0.070225 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.415500 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.454413 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.219807 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.454413 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.428973 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.219807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.033853
Printed all double excitations greater than 0.197114
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6971 %
Double Excitation Contribution (+/-): 0.6271 % / 66.6757 %
||T1||/||T2|| : 0.6970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.494112 |
| 4 1 | 2 4 | 20 | | -0.283813 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.321788 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.319190 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.246964 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.534919 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.229513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.114363
Printed all double excitations greater than 0.164077
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= 0.606463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293805 7.994845
2 0.576387 15.684283
3 0.609308 16.580107
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= 0.609308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293809 7.994942
2 0.576197 15.679107
3 0.609190 16.576912
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= 0.609190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293809 7.994937
2 0.576204 15.679318
3 0.609195 16.577035
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.141298166540423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9839 %
Double Excitation Contribution (+/-): 0.1434 % / 4.8727 %
||T1||/||T2|| : 4.3515
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.968647 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.058477 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.088460 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.102103 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.114708 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.058782 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.069227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.194919
Printed all double excitations greater than 0.044793
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1783 %
Double Excitation Contribution (+/-): 0.2473 % / 96.5744 %
||T1||/||T2|| : 0.1812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.099777 |
| 2 3 | 2 1 | 41 | | 0.074016 |
| 3 2 | 1 1 | 25 | | 0.099777 |
| 3 2 | 2 1 | 26 | | -0.074016 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.409311 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.452356 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.220756 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.452356 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.431554 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.220756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9441
Printed all single excitations greater than 0.035656
Printed all double excitations greater than 0.196796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.8964 %
Double Excitation Contribution (+/-): 0.6362 % / 66.4675 %
||T1||/||T2|| : 0.7002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.491714 |
| 4 1 | 2 4 | 20 | | -0.291325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.322661 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | -0.317501 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.247806 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.533481 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.230056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.114711
Printed all double excitations greater than 0.163834
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= 0.576204
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293843 7.995884
2 0.578401 15.739080
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= 0.578401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293853 7.996141
2 0.578261 15.735274
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= 0.578261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293852 7.996125
2 0.578270 15.735517
Converged root to diff. -0.000009 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.172223405523539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9961 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0225 %
Double Excitation Contribution (+/-): 0.1425 % / 4.8350 %
||T1||/||T2|| : 4.3693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.968843 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.058322 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.088026 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.101595 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.114229 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.058510 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.069065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.194959
Printed all double excitations greater than 0.044620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.3326 %
Double Excitation Contribution (+/-): 0.2524 % / 96.4150 %
||T1||/||T2|| : 0.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.102150 |
| 2 3 | 2 1 | 41 | | 0.075816 |
| 3 2 | 1 1 | 25 | | 0.102150 |
| 3 2 | 2 1 | 26 | | -0.075816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.406401 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.451366 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.221228 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.451366 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.432673 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.221228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.036511
Printed all double excitations greater than 0.196639
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294176 8.004944
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294177 8.004972
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.456315686802967
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3000 %
Double Excitation Contribution (+/-): 0.1358 % / 4.5642 %
||T1||/||T2|| : 4.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.970252 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.057128 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.084943 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.097896 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | 0.110825 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.056566 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.067681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.195243
Printed all double excitations greater than 0.043359
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.3919795374
Total MP2 energy: -105.7386741787
Total CC2 energy: -105.7430597556
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1567211 | 4.26460 | 34396.304 | 92.26 |
| ^1A1 | 2 | 0.1584494 | 4.31163 | 34775.629 | 92.50 |
| ^1A1 | 3 | 0.2192023 | 5.96480 | 48109.347 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0716286 | 1.94911 | 15720.657 | 99.43 |
| ^3A1 | 2 | 0.1537726 | 4.18437 | 33749.187 | 97.79 |
| ^3A1 | 3 | 0.2060436 | 5.60673 | 45221.335 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1558545 | 4.24102 | 34206.104 | 89.91 |
| ^1B1 | 2 | 0.2446310 | 6.65675 | 53690.308 | 90.03 |
| ^1B1 | 3 | 0.2958700 | 8.05103 | 64935.949 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1544909 | 4.20391 | 33906.839 | 97.61 |
| ^3B1 | 2 | 0.2393117 | 6.51200 | 52522.856 | 97.46 |
| ^3B1 | 3 | 0.2953611 | 8.03718 | 64824.262 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1558545 | 4.24102 | 34206.104 | 89.91 |
| ^1B2 | 2 | 0.2446310 | 6.65675 | 53690.308 | 90.03 |
| ^1B2 | 3 | 0.2958700 | 8.05103 | 64935.949 | 91.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1544909 | 4.20391 | 33906.839 | 97.61 |
| ^3B2 | 2 | 0.2393117 | 6.51200 | 52522.856 | 97.46 |
| ^3B2 | 3 | 0.2953611 | 8.03718 | 64824.262 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2928974 | 7.97014 | 64283.558 | 91.10 |
| ^1A2 | 2 | 0.6152464 | 16.74171 | 135030.986 | 88.14 |
| ^1A2 | 3 | 0.6166380 | 16.77957 | 135336.400 | 88.22 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2954587 | 8.03984 | 64845.699 | 97.75 |
| ^3A2 | 2 | 0.6144103 | 16.71896 | 134847.477 | 94.87 |
| ^3A2 | 3 | 0.6170108 | 16.78972 | 135418.212 | 94.71 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5863386595
2 ^1A1 -105.5846103298
3 ^1A1 -105.5238574402
1 ^3A1 -105.6714311692
2 ^3A1 -105.5892871419
3 ^3A1 -105.5370161900
1 ^1B1 -105.5872052761
2 ^1B1 -105.4984287101
3 ^1B1 -105.4471897997
1 ^3B1 -105.5885688291
2 ^3B1 -105.5037480136
3 ^3B1 -105.4476986810
1 ^1B2 -105.5872052761
2 ^1B2 -105.4984287101
3 ^1B2 -105.4471897997
1 ^3B2 -105.5885688291
2 ^3B2 -105.5037480136
3 ^3B2 -105.4476986810
1 ^1A2 -105.4501623128
2 ^1A2 -105.1278133078
3 ^1A2 -105.1264217407
1 ^3A2 -105.4476010087
2 ^3A2 -105.1286494373
3 ^3A2 -105.1260489782
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.7430597556
Total CCSD energy: -105.7388291915
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1566067 | 4.26148 | 34371.193 | 87.49 |
| ^1A1 | 2 | 0.1682310 | 4.57780 | 36922.431 | 90.67 |
| ^1A1 | 3 | 0.2267583 | 6.17041 | 49767.688 | 91.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0680897 | 1.85282 | 14943.970 | 99.46 |
| ^3A1 | 2 | 0.1586044 | 4.31585 | 34809.651 | 97.50 |
| ^3A1 | 3 | 0.2134127 | 5.80726 | 46838.677 | 96.97 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1636590 | 4.45339 | 35918.992 | 88.69 |
| ^1B1 | 2 | 0.2519095 | 6.85481 | 55287.738 | 88.51 |
| ^1B1 | 3 | 0.3008893 | 8.18762 | 66037.574 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1588728 | 4.32315 | 34868.541 | 97.24 |
| ^3B1 | 2 | 0.2462087 | 6.69968 | 54036.562 | 97.17 |
| ^3B1 | 3 | 0.2972112 | 8.08753 | 65230.318 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1636590 | 4.45339 | 35918.992 | 88.69 |
| ^1B2 | 2 | 0.2519095 | 6.85481 | 55287.738 | 88.51 |
| ^1B2 | 3 | 0.3008893 | 8.18762 | 66037.574 | 89.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1588728 | 4.32315 | 34868.541 | 97.24 |
| ^3B2 | 2 | 0.2462087 | 6.69968 | 54036.562 | 97.17 |
| ^3B2 | 3 | 0.2972112 | 8.08753 | 65230.318 | 97.29 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2980416 | 8.11012 | 65412.560 | 89.21 |
| ^1A2 | 2 | 0.6708781 | 18.25552 | 147240.730 | 86.25 |
| ^1A2 | 3 | 0.6746262 | 18.35751 | 148063.325 | 91.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2975918 | 8.09788 | 65313.845 | 97.13 |
| ^3A2 | 2 | 0.6699968 | 18.23154 | 147047.293 | 97.15 |
| ^3A2 | 3 | 0.6740122 | 18.34081 | 147928.583 | 96.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.5822225098
2 ^1A1 -105.5705982149
3 ^1A1 -105.5120709179
1 ^3A1 -105.6707394538
2 ^3A1 -105.5802247522
3 ^3A1 -105.5254164732
1 ^1B1 -105.5751702211
2 ^1B1 -105.4869197201
3 ^1B1 -105.4379398612
1 ^3B1 -105.5799564295
2 ^3B1 -105.4926204965
3 ^3B1 -105.4416179920
1 ^1B2 -105.5751702211
2 ^1B2 -105.4869197201
3 ^1B2 -105.4379398612
1 ^3B2 -105.5799564295
2 ^3B2 -105.4926204965
3 ^3B2 -105.4416179920
1 ^1A2 -105.4407876363
2 ^1A2 -105.0679510548
3 ^1A2 -105.0642030389
1 ^3A2 -105.4412374161
2 ^3A2 -105.0688324199
3 ^3A2 -105.0648169687
Total SCF energy: -105.3919795374
Total RSTAR energy: -105.7388291915
Total CC3 energy: -105.7504930151
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1462352 | 3.97926 | 32094.913 | 81.48 |
| ^1A1 | 2 | 0.1630808 | 4.43765 | 35792.099 | 85.67 |
| ^1A1 | 3 | 0.2218241 | 6.03614 | 48684.757 | 86.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0715610 | 1.94727 | 15705.815 | 99.34 |
| ^3A1 | 2 | 0.1563412 | 4.25426 | 34312.923 | 95.91 |
| ^3A1 | 3 | 0.2097330 | 5.70712 | 46031.067 | 95.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1590307 | 4.32744 | 34903.199 | 82.84 |
| ^1B1 | 2 | 0.2472819 | 6.72888 | 54272.114 | 82.47 |
| ^1B1 | 3 | 0.2962827 | 8.06226 | 65026.545 | 83.88 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1559192 | 4.24278 | 34220.306 | 95.48 |
| ^3B1 | 2 | 0.2430426 | 6.61352 | 53341.677 | 95.39 |
| ^3B1 | 3 | 0.2938895 | 7.99714 | 64501.292 | 95.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1590307 | 4.32744 | 34903.199 | 82.84 |
| ^1B2 | 2 | 0.2472819 | 6.72888 | 54272.114 | 82.47 |
| ^1B2 | 3 | 0.2962827 | 8.06226 | 65026.545 | 83.88 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1559192 | 4.24278 | 34220.306 | 95.48 |
| ^3B2 | 2 | 0.2430426 | 6.61352 | 53341.677 | 95.39 |
| ^3B2 | 3 | 0.2938895 | 7.99714 | 64501.292 | 95.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2937820 | 7.99421 | 64477.689 | 83.52 |
| ^1A2 | 2 | 0.5634723 | 15.33286 | 123667.874 | 3.24 |
| ^1A2 | 3 | 0.6456658 | 17.56946 | 141707.253 | 29.13 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2941773 | 8.00497 | 64564.460 | 95.30 |
| ^3A2 | 2 | 0.5782696 | 15.73552 | 126915.508 | 3.33 |
| ^3A2 | 3 | 0.6091948 | 16.57704 | 133702.814 | 32.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.6042578313
2 ^1A1 -105.5874122102
3 ^1A1 -105.5286689364
1 ^3A1 -105.6789320545
2 ^3A1 -105.5941518321
3 ^3A1 -105.5407600381
1 ^1B1 -105.5914623394
2 ^1B1 -105.5032110670
3 ^1B1 -105.4542102739
1 ^3B1 -105.5945738286
2 ^3B1 -105.5074504495
3 ^3B1 -105.4566035028
1 ^1B2 -105.5914623394
2 ^1B2 -105.5032110670
3 ^1B2 -105.4542102739
1 ^3B2 -105.5945738286
2 ^3B2 -105.5074504495
3 ^3B2 -105.4566035028
1 ^1A2 -105.4567110462
2 ^1A2 -105.1870207147
3 ^1A2 -105.1048272571
1 ^3A2 -105.4563156868
2 ^3A2 -105.1722234055
3 ^3A2 -105.1412981665
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 19055.132 1915.224
Date and time (Linux) : Wed Oct 9 17:18:57 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 17 minutes 37 seconds
Total wall time used in DALTON: 31 minutes 56 seconds
Date and time (Linux) : Wed Oct 9 17:18:57 2019
Host name : nazare063.cluster
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