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BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-30.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:14:39 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
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
.FREEZE
2 0
*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 3.000
*******************************************************************
*********** 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 0.80909068 Isotope 1
3 : 0.00000000 0.00000000 -2.19090932 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 -2.1909093222
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8090906778
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 : 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.587532
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 12.913317 0.000000 1.000000 0.000000
IC 12.913317 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 39136.27 MHz ( 1.305445 cm-1)
@ Nuclear repulsion energy : 9.000000000000 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 0.70908813 1.80232214 6.01189955
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 1.16 seconds
Total CPU time used in HERMIT: 1.21 seconds
Total wall time used in HERMIT: 0.20 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
-26.383097 -2.496950 -1.598498 -0.721150 -0.182008
-0.107498
Huckel EWMO eigenvalues for symmetry : 2
-0.735913 -0.124087
Huckel EWMO eigenvalues for symmetry : 3
-0.735913 -0.124087
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:14:39 2019
Host name : nazare087.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
-Implicit frozen core calculation
-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 0.37 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -106.875861744 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975166
@ MULPOP Li 0.88; F -0.88;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.955444531 9.15D-01 -7.96D-02 4 1 1 0
Virial theorem: -V/T = 2.015545
@ MULPOP Li 0.51; F -0.51;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.980093311 9.08D-02 -2.46D-02 4 1 1 0
Virial theorem: -V/T = 2.001611
@ MULPOP Li 0.55; F -0.55;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.980920062 2.24D-02 -8.27D-04 4 1 1 0
Virial theorem: -V/T = 2.000375
@ MULPOP Li 0.56; F -0.56;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.980988004 3.63D-03 -6.79D-05 4 1 1 0
Virial theorem: -V/T = 2.000550
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 6 -106.980991572 6.18D-04 -3.57D-06 4 1 1 0
Virial theorem: -V/T = 2.000567
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 7 -106.980991677 1.13D-04 -1.05D-07 4 1 1 0
Virial theorem: -V/T = 2.000567
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 8 -106.980991679 2.66D-05 -2.07D-09 4 1 1 0
Virial theorem: -V/T = 2.000568
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 9 -106.980991679 4.40D-06 -1.23D-10 4 1 1 0
Virial theorem: -V/T = 2.000568
@ MULPOP Li 0.56; F -0.56;
-----------------------------------------------------------------------------
@ 10 -106.980991679 9.77D-07 -3.62D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.980991678850 9.77D-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 -26.10982826 -2.43715531 -1.37415850 -0.49492262 -0.00500457
0.06272965 0.10412788 0.18463262 0.22787306 0.31407462
0.37581421 0.53109464 0.72086287 0.75626388 0.77191781
0.92712604 1.08235713 1.30787272 1.39100133 2.06167341
2.51566990 3.03758964 4.01372264 4.48784166
2 B1 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191
0.71877110 0.75355585 0.91819815 0.95436867 1.24983156
2.74487800 4.32203326 7.55643697 7.56122319 9.17610439
9.40872508
3 B2 -0.47101906 0.03756378 0.12996876 0.27573872 0.37539191
0.71877110 0.75355585 0.91819815 0.95436867 1.24983156
2.74487800 4.32203326 7.55643697 7.56122319 9.17610439
9.40872508
4 A2 0.22787306 0.72086287 0.77191781 2.51566990 7.56241634
9.09162454
E(LUMO) : -0.00500457 au (symmetry 1)
- E(HOMO) : -0.47101906 au (symmetry 2)
------------------------------------------
gap : 0.46601449 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.550 0.083
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.980991678850
@ Nuclear repulsion: 9.000000000000
@ Electronic energy: -115.980991678850
@ Final gradient norm: 0.000000976923
Date and time (Linux) : Wed Oct 9 17:14:39 2019
Host name : nazare087.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 0.0001 0.9964 0.0381 0.0134 -0.0280 -0.0007 0.0631
2 Li :s 0.0004 -0.0026 -0.1595 -0.5085 0.3035 0.3101 0.8846
3 Li :s 0.0018 -0.0157 0.0168 0.0761 -0.4359 -0.0846 1.2432
4 Li :s -0.0002 0.0008 0.0791 0.2780 1.0316 0.2459 -2.8713
5 Li :pz 0.0048 -0.1358 -0.1915 -0.6369 -0.2812 0.1918 -0.4951
6 Li :pz -0.0026 0.0734 0.0884 0.3547 0.0095 -0.9806 -0.3829
7 Li :pz -0.0018 0.0517 0.0751 0.2542 -0.2967 1.2611 0.4917
8 Li :dxx -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646
9 Li :dyy -0.0002 0.0029 0.0092 0.0233 0.0215 -0.0149 -0.0646
10 Li :dzz 0.0006 -0.0110 -0.0075 -0.0227 0.0230 0.0409 -0.1003
11 Li :dxx -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303
12 Li :dyy -0.0003 0.0014 0.0071 0.0101 -0.0659 0.0438 0.2303
13 Li :dzz -0.0001 0.0031 0.0043 0.0446 -0.0277 -0.1157 0.4409
14 Li :fxxz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078
15 Li :fyyz 0.0000 0.0027 0.0039 0.0081 -0.0029 0.0308 0.0078
16 Li :fzzz 0.0003 -0.0012 -0.0010 0.0005 0.0000 0.0317 0.0124
17 F :s 0.9947 -0.0010 0.0097 0.0026 -0.0006 0.0013 -0.0007
18 F :s -0.0183 0.0199 -0.9366 0.0727 -0.0255 -0.0529 0.0202
19 F :s 0.0069 -0.0049 -0.0033 -0.0092 0.0022 -0.0111 0.0105
20 F :s -0.0029 0.0469 0.0027 0.1053 -0.0298 -0.0030 -0.0441
21 F :pz -0.0006 -0.0121 0.0210 0.9141 0.0271 -0.0014 0.0308
22 F :pz -0.0002 -0.0017 0.0175 0.0047 -0.0020 -0.0113 -0.0074
23 F :pz 0.0014 -0.0137 -0.0079 0.0204 0.0090 0.0464 -0.0331
29 F :dzz 0.0029 -0.0019 -0.0066 -0.0151 0.0011 -0.0073 0.0093
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0677 0.0000 -0.0376 -0.1359 0.1275 0.0000 0.0053
2 Li :s -0.7684 0.0000 0.1915 0.1988 -0.1886 0.0000 0.2120
3 Li :s -0.5358 -0.0000 -0.0161 -0.4472 -0.4734 -0.0000 -0.4186
4 Li :s 1.5280 -0.0000 -0.1263 1.7950 -0.8720 0.0000 0.1218
5 Li :pz 0.8901 -0.0000 -1.6719 -1.6537 -3.2394 -0.0000 -1.3450
6 Li :pz -1.9505 0.0000 2.8149 1.4885 3.1057 0.0000 0.1764
7 Li :pz 0.4474 0.0000 -0.0127 0.4160 0.8142 0.0000 0.6824
8 Li :dxx 0.0682 0.1192 0.1307 0.1362 -0.3188 -0.6060 -0.0749
9 Li :dyy 0.0682 -0.1192 0.1307 0.1362 -0.3188 0.6060 -0.0749
10 Li :dzz 0.0617 -0.0000 -0.2007 0.4375 -0.0335 -0.0000 0.0190
11 Li :dxx -0.3823 -0.5803 -0.2796 -0.5242 0.5870 0.3927 0.0935
12 Li :dyy -0.3823 0.5803 -0.2796 -0.5242 0.5870 -0.3927 0.0935
13 Li :dzz 0.2077 -0.0000 0.7095 -0.9205 0.1684 -0.0000 -0.4175
14 Li :fxxz 0.0776 0.0249 -0.0742 -0.1066 -0.1554 0.2808 0.4693
15 Li :fyyz 0.0776 -0.0249 -0.0742 -0.1066 -0.1554 -0.2808 0.4693
16 Li :fzzz 0.0962 -0.0000 -0.1380 -0.0657 -0.2638 -0.0000 -0.3061
17 F :s 0.0020 -0.0000 -0.0208 0.0103 -0.0093 -0.0000 -0.0393
18 F :s 0.0860 -0.0000 -0.2515 0.1353 0.1241 -0.0000 -0.1463
19 F :s 0.0340 -0.0000 0.1108 -0.0317 -0.0687 -0.0000 -0.0360
20 F :s -0.3014 0.0000 -0.5885 0.1427 1.0973 0.0000 1.5224
21 F :pz -0.0923 0.0000 -0.1253 -0.0132 -0.2948 0.0000 0.2329
22 F :pz -0.0514 -0.0000 0.1275 -0.0187 0.1679 -0.0000 0.0134
23 F :pz 0.0520 -0.0000 -0.3552 0.2126 -0.4025 -0.0000 -0.2174
24 F :dxx 0.0035 -0.0004 0.0124 -0.0047 -0.0056 0.0014 0.0006
25 F :dyy 0.0035 0.0004 0.0124 -0.0047 -0.0056 -0.0014 0.0006
26 F :dzz 0.0021 0.0000 0.0112 -0.0019 -0.0035 0.0000 0.0007
27 F :dxx 0.0204 -0.0031 0.0821 -0.0197 -0.0505 -0.0031 -0.0320
28 F :dyy 0.0204 0.0031 0.0821 -0.0197 -0.0505 0.0031 -0.0320
29 F :dzz 0.0347 -0.0000 0.0822 -0.0326 -0.0719 -0.0000 -0.0408
30 F :fxxz 0.0043 0.0003 -0.0090 0.0011 -0.0124 0.0005 -0.0014
31 F :fyyz 0.0043 -0.0003 -0.0090 0.0011 -0.0124 -0.0005 -0.0014
32 F :fzzz 0.0033 0.0000 -0.0086 0.0011 -0.0117 0.0000 -0.0009
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 -0.0000
2 Li :px 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000
3 Li :px 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000
4 Li :dxz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000
5 Li :dxz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000
6 Li :fxxx 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041
7 Li :fxyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124
8 Li :fxzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 0.0000
9 F :px -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000
10 F :px 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000
11 F :px -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000
13 F :dxz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000
14 F :fxxx -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001
15 F :fxyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003
16 F :fxzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000
Orbital 8 9 10 11
1 Li :px -3.4514 4.7300 -0.8907 1.4232
2 Li :px 1.1585 -1.1486 0.2737 -0.8048
3 Li :px 1.5106 -2.1936 0.3908 -0.5266
4 Li :dxz -0.9914 -0.6039 -0.4733 0.7066
5 Li :dxz 0.2111 0.0779 -0.4672 -0.0882
6 Li :fxxx 0.3185 -0.3177 0.0370 -0.0494
7 Li :fxyy 0.3185 -0.3177 0.0370 -0.0494
8 Li :fxzz -0.4789 -0.7899 -0.4591 0.3278
9 F :px 0.2743 0.1514 -0.2080 0.2402
10 F :px 0.0494 0.0168 -1.5445 -0.1040
11 F :px 0.6563 0.5116 2.4199 -0.9437
12 F :dxz 0.0170 0.0096 0.0081 -0.0048
13 F :dxz -0.0229 -0.0380 0.0450 1.1062
14 F :fxxx -0.0049 -0.0025 0.1045 0.0139
15 F :fxyy -0.0049 -0.0025 0.1045 0.0139
16 F :fxzz -0.0038 -0.0003 0.1047 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2513 -0.2758 0.2134 0.0028 3.6962 0.2724 0.0000
2 Li :py 0.0742 0.4974 1.6239 0.7639 -3.9846 -0.2588 0.0000
3 Li :py 0.1008 -1.0748 -1.1673 -0.2906 -0.6977 -0.0723 -0.0000
4 Li :dyz -0.0206 -0.0208 0.0271 -0.2418 -0.1799 1.0913 0.0000
5 Li :dyz -0.0374 0.1443 -0.3508 1.1867 0.2101 -0.7792 -0.0000
6 Li :fxxy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 -0.6124
7 Li :fyyy 0.0032 -0.0179 -0.0563 -0.0231 0.1964 0.1095 0.2041
8 Li :fyzz -0.0076 -0.0131 -0.0587 -0.0565 0.1872 -0.4288 -0.0000
9 F :py -0.9120 0.0685 -0.1066 -0.2871 -0.1167 -0.0271 0.0000
10 F :py 0.0041 0.0081 0.0019 0.1750 0.0235 0.0249 -0.0000
11 F :py -0.0527 -0.0005 -0.0094 -0.2388 -0.0755 0.1504 -0.0000
13 F :dyz 0.0111 -0.0009 -0.0017 -0.0096 -0.0133 -0.0303 0.0000
14 F :fxxy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 -0.0003
15 F :fyyy -0.0005 -0.0006 -0.0001 -0.0131 -0.0020 -0.0024 0.0001
16 F :fyzz -0.0014 -0.0006 -0.0003 -0.0129 -0.0007 -0.0021 -0.0000
Orbital 8 9 10 11
1 Li :py -3.4514 4.7300 -0.8907 1.4232
2 Li :py 1.1585 -1.1486 0.2737 -0.8048
3 Li :py 1.5106 -2.1936 0.3908 -0.5266
4 Li :dyz -0.9914 -0.6039 -0.4733 0.7066
5 Li :dyz 0.2111 0.0779 -0.4672 -0.0882
6 Li :fxxy 0.3185 -0.3177 0.0370 -0.0494
7 Li :fyyy 0.3185 -0.3177 0.0370 -0.0494
8 Li :fyzz -0.4789 -0.7899 -0.4591 0.3278
9 F :py 0.2743 0.1514 -0.2080 0.2402
10 F :py 0.0494 0.0168 -1.5445 -0.1040
11 F :py 0.6563 0.5116 2.4199 -0.9437
12 F :dyz 0.0170 0.0096 0.0081 -0.0048
13 F :dyz -0.0229 -0.0380 0.0450 1.1062
14 F :fxxy -0.0049 -0.0025 0.1045 0.0139
15 F :fyyy -0.0049 -0.0025 0.1045 0.0139
16 F :fyzz -0.0038 -0.0003 0.1047 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2384 1.2119 0.8061 -0.1300 0.0394 0.0442
2 Li :dxy 1.1607 -0.7854 -0.4641 0.0165 -0.0219 -0.0028
3 Li :fxyz -0.0498 -0.5616 0.8235 -0.2290 0.0335 0.0814
4 F :dxy 0.0008 -0.0028 0.0080 -0.0110 -0.0215 1.1640
5 F :dxy 0.0061 0.0061 0.0141 1.0338 0.0021 -0.6020
6 F :fxyz -0.0006 -0.0011 0.0003 -0.0010 1.0007 0.0225
Total CPU time used in SIRIUS : 0.63 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:14:39 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1098
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4372
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -107.2619426108813627
Iter. 1: Coupled cluster CC2 energy : -107.2617473147721228
Iter. 2: Coupled cluster CC2 energy : -107.2651510356697457
Iter. 3: Coupled cluster CC2 energy : -107.2664558721163104
Iter. 4: Coupled cluster CC2 energy : -107.2663441958777781
Iter. 5: Coupled cluster CC2 energy : -107.2663208609216952
Iter. 6: Coupled cluster CC2 energy : -107.2663620997531950
Iter. 7: Coupled cluster CC2 energy : -107.2663668622584936
Iter. 8: Coupled cluster CC2 energy : -107.2663646612610790
Iter. 9: Coupled cluster CC2 energy : -107.2663647401773233
Iter. 10: Coupled cluster CC2 energy : -107.2663645952696072
Iter. 11: Coupled cluster CC2 energy : -107.2663645592769512
Iter. 12: Coupled cluster CC2 energy : -107.2663645483218744
Iter. 13: Coupled cluster CC2 energy : -107.2663645499386149
CC2 energy converged to within 0.10D-07 is -107.266364549939
Final 2-norm of the CC vector function: 1.04248458D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9809916788
Total MP2 energy: -107.2619426109
Total CC2 energy: -107.2663645499
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2141439657 5.8271537256
2 0.2657796701 7.2322327172
3 0.2711109896 7.3773053019
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.052220584285251
@@ 1 2 -107.000584879880421
@@ 1 3 -106.995253560326930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8420 %
Double Excitation Contribution : 8.1580 %
||T1||/||T2|| : 3.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.870899 |
| 1 1 | 2 2 | 30 | | 0.306941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.060740 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.068976 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.062066 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.086567 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.060181 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.062066 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.086567 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.060181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.191668
Printed all double excitations greater than 0.057124
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2462 %
Double Excitation Contribution : 7.7538 %
||T1||/||T2|| : 3.4492
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.602100 |
| 2 2 | 2 1 | 58 | | -0.288659 |
| 3 3 | 1 1 | 72 | | -0.602100 |
| 3 3 | 2 1 | 73 | | 0.288659 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064815 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.072540 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.057083 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.057083 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064815 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.072540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192090
Printed all double excitations greater than 0.055691
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0312 %
Double Excitation Contribution : 8.9688 %
||T1||/||T2|| : 3.1859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.620797 |
| 2 2 | 2 1 | 58 | | -0.251491 |
| 3 3 | 1 1 | 72 | | 0.620797 |
| 3 3 | 2 1 | 73 | | -0.251491 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.064943 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.073551 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.072859 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.063177 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.063177 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064943 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.073551 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059896
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 57
Start vector guessed from diagonal
... selected element no. 72
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2130687651 5.7978960301
2 0.2612255643 7.1083091948
3 0.2646205254 7.2006907872
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.053295784843925
@@ 1 2 -107.005138985670541
@@ 1 3 -107.001744024511837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7667 %
Double Excitation Contribution (+/-): 1.1816 % / 2.0517 %
||T1||/||T2|| : 5.4707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.886957 |
| 1 1 | 2 2 | 30 | | 0.321063 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.040238 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.044006 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.040238 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.044006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3374 %
Double Excitation Contribution (+/-): 1.0915 % / 1.5711 %
||T1||/||T2|| : 6.0463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.600412 |
| 2 2 | 2 1 | 58 | | -0.312628 |
| 3 3 | 1 1 | 72 | | 0.600412 |
| 3 3 | 2 1 | 73 | | -0.312628 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007391 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.008221 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.006572 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008883 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.011618 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.008270 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015650 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016295 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007179 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.007767 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.010186 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.011061 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018041 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018766 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.009505 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.009850 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.012239 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.012810 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.008421 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.009161 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.014488 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.015432 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.006531 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006963 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.011919 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.012870 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006733 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007391 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008221 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.006572 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.008883 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.011618 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.008270 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015650 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016295 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007179 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.007767 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.010186 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.011061 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018041 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018766 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.009505 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009850 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.012239 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.012810 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.008421 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.009161 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.014488 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.015432 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.006531 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006963 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.011919 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.012870 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006733 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.014478 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.031797 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012826 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015519 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007605 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.024180 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.012704 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008449 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.011450 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031539 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.025506 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.012532 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.028708 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.027624 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012020 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.011054 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011848 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013450 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006804 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.018892 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.021194 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.025506 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.012532 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.018034 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.013926 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.011001 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.007968 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.007317 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008170 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.009941 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.028708 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.027624 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.013926 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.011001 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.006913 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012020 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.011054 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.007968 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011848 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013450 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007317 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006804 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.018892 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.021194 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008170 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009941 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.014478 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.031797 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012826 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015519 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007605 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.024180 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.012704 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008449 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011450 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007156 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007156 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007156 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.006527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution (+/-): 0.8288 % / 1.9824 %
||T1||/||T2|| : 5.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.612156 |
| 2 2 | 2 1 | 58 | | 0.301681 |
| 3 3 | 1 1 | 72 | | 0.612156 |
| 3 3 | 2 1 | 73 | | -0.301681 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.035285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017726126 5.4905120856
2 0.2790802239 7.5941591991
3 0.2846380032 7.7453940655
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.064591937300150
@@ 2 2 -106.987284325997166
@@ 2 3 -106.981726546750679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6839 %
Double Excitation Contribution : 8.3161 %
||T1||/||T2|| : 3.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.868871 |
| 1 2 | 2 1 | 32 | | 0.310797 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.060257 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.074120 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.097872 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.067764 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.062116 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.085032 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.058247 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.059496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9971 %
Double Excitation Contribution : 8.0029 %
||T1||/||T2|| : 3.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.848234 |
| 2 1 | 2 2 | 17 | | -0.412427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060165 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087197 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.059602 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.057528 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.085522 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.059523 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0893 %
Double Excitation Contribution : 7.9107 %
||T1||/||T2|| : 3.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.256097 |
| 1 2 | 2 1 | 32 | | 0.797340 |
| 1 2 | 3 1 | 33 | | -0.385609 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | 0.058535 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.093420 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065200 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078870 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.057524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.191926
Printed all double excitations greater than 0.056252
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2012979596 5.4775961190
2 0.2781066957 7.5676681472
3 0.2820940848 7.6761705250
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.065066590352828
@@ 2 2 -106.988257854270756
@@ 2 3 -106.984270465131928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution (+/-): 0.9682 % / 2.0722 %
||T1||/||T2|| : 5.6472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.887244 |
| 1 2 | 2 1 | 32 | | 0.329622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.049163 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.039892 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.043365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9405 %
Double Excitation Contribution (+/-): 1.0491 % / 2.0104 %
||T1||/||T2|| : 5.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.862615 |
| 2 1 | 2 2 | 17 | | -0.431188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.038773 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043769 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039847 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0856 %
Double Excitation Contribution (+/-): 0.9315 % / 1.9828 %
||T1||/||T2|| : 5.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.278730 |
| 1 2 | 2 1 | 32 | | 0.800299 |
| 1 2 | 3 1 | 33 | | -0.396519 |
| 1 2 | 4 1 | 34 | | -0.203512 |
| 1 2 | 6 1 | 36 | | 0.199748 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043345 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | 0.034906 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034143
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2017726126 5.4905120856
2 0.2790802239 7.5941591991
3 0.2846380032 7.7453940655
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.064591937300150
@@ 3 2 -106.987284325997166
@@ 3 3 -106.981726546750679
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6839 %
Double Excitation Contribution : 8.3161 %
||T1||/||T2|| : 3.3204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.868871 |
| 1 3 | 2 1 | 38 | | 0.310797 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.062116 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.085032 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.059496 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.060257 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.074120 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.097872 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.058247 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.067764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.191503
Printed all double excitations greater than 0.057675
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9971 %
Double Excitation Contribution : 8.0029 %
||T1||/||T2|| : 3.3905
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.848234 |
| 3 1 | 2 2 | 17 | | -0.412427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.057528 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.085522 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.059523 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060165 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087197 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.059602 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.063914 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.191830
Printed all double excitations greater than 0.056579
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0893 %
Double Excitation Contribution : 7.9107 %
||T1||/||T2|| : 3.4119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.256097 |
| 1 3 | 2 1 | 38 | | 0.797340 |
| 1 3 | 3 1 | 39 | | -0.385609 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078870 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.057524 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | 0.058535 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.093420 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.191926
Printed all double excitations greater than 0.056252
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2012979596 5.4775961190
2 0.2781066957 7.5676681472
3 0.2820940848 7.6761705250
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.065066590352814
@@ 3 2 -106.988257854270756
@@ 3 3 -106.984270465131928
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9596 %
Double Excitation Contribution (+/-): 0.9682 % / 2.0722 %
||T1||/||T2|| : 5.6472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.887244 |
| 1 3 | 2 1 | 38 | | 0.329622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.043365 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.049163 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.039892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.196936
Printed all double excitations greater than 0.034873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9405 %
Double Excitation Contribution (+/-): 1.0491 % / 2.0104 %
||T1||/||T2|| : 5.6290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.862615 |
| 3 1 | 2 2 | 17 | | -0.431188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043391 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.038773 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043769 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034983
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0856 %
Double Excitation Contribution (+/-): 0.9315 % / 1.9828 %
||T1||/||T2|| : 5.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.278730 |
| 1 3 | 2 1 | 38 | | 0.800299 |
| 1 3 | 3 1 | 39 | | -0.396519 |
| 1 3 | 4 1 | 40 | | -0.203512 |
| 1 3 | 6 1 | 42 | | 0.199748 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039374 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043345 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | -0.034906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197064
Printed all double excitations greater than 0.034143
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2657793389 7.2322237060
2 0.2670667348 7.2672555294
3 0.3416095464 9.2956686176
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.000585211034135
@@ 4 2 -106.999297815173719
@@ 4 3 -106.924755003511720
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8173 %
Double Excitation Contribution : 8.1827 %
||T1||/||T2|| : 3.3498
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 | 28 | | 0.600767 |
| 2 3 | 2 1 | 29 | | -0.288026 |
| 3 2 | 1 1 | 13 | | 0.600628 |
| 3 2 | 2 1 | 14 | | -0.287957 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060817 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068487 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.068502 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.191643
Printed all double excitations greater than 0.057211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0963 %
Double Excitation Contribution : 7.9037 %
||T1||/||T2|| : 3.4135
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 | 28 | | -0.603279 |
| 2 3 | 2 1 | 29 | | 0.285418 |
| 3 2 | 1 1 | 13 | | 0.603450 |
| 3 2 | 2 1 | 14 | | -0.285497 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060964 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068237 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.068216 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191934
Printed all double excitations greater than 0.056227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6349 %
Double Excitation Contribution : 8.3651 %
||T1||/||T2|| : 3.3098
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 | 28 | | 0.296845 |
| 2 3 | 2 1 | 29 | | 0.590049 |
| 3 2 | 1 1 | 13 | | 0.296993 |
| 3 2 | 2 1 | 14 | | 0.590340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.065447 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.057963 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.065414 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.057933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191452
Printed all double excitations greater than 0.057845
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 14
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2646228491 7.2007540177
2 0.2667833183 7.2595433743
3 0.3410481434 9.2803920639
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.001741700834685
@@ 4 2 -106.999581231668230
@@ 4 3 -106.925316406546173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1888 %
Double Excitation Contribution (+/-): 0.8287 % / 1.9825 %
||T1||/||T2|| : 5.8798
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 | 28 | | 0.612233 |
| 2 3 | 2 1 | 29 | | -0.301691 |
| 3 2 | 1 1 | 13 | | 0.612110 |
| 3 2 | 2 1 | 14 | | -0.301629 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034345 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197169
Printed all double excitations greater than 0.033533
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0518 %
Double Excitation Contribution (+/-): 0.8580 % / 2.0902 %
||T1||/||T2|| : 5.7375
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 | 28 | | -0.618877 |
| 2 3 | 2 1 | 29 | | 0.293476 |
| 3 2 | 1 1 | 13 | | 0.619015 |
| 3 2 | 2 1 | 14 | | -0.293540 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035216 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034341
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8699 %
Double Excitation Contribution (+/-): 0.9869 % / 2.1432 %
||T1||/||T2|| : 5.5631
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 | 28 | | 0.313765 |
| 2 3 | 2 1 | 29 | | 0.600382 |
| 3 2 | 1 1 | 13 | | 0.313955 |
| 3 2 | 2 1 | 14 | | 0.600750 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007118 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007113 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008018 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013849 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009811 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.032957 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014214 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015507 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007088 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023288 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009135 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009419 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.007244 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.009598 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.009994 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007164 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.007596 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008590 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009161 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026299 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012638 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.017309 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.017976 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.007740 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011255 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012333 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.014853 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.016609 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009733 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010636 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018040 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.019528 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.012017 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012682 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008957 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009817 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.014237 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.015173 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.012311 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.013277 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018023 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019187 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026064 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029150 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008183 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012788 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.012933 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013652 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.019314 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.020443 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011171 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014476 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.020293 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.007255 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.007244 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008250 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008911 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011676 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020091 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021536 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009130 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009413 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.007241 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.009593 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.009989 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007160 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.007591 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008584 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009155 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014466 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020282 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.007252 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008013 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013839 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.014844 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.016598 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009726 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010629 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.018027 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.019515 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.012010 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012675 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008952 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009812 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020085 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021523 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.032933 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014203 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015498 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007084 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023275 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009802 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.007240 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008246 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008906 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011669 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.014230 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.015165 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.012304 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.013270 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012629 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017966 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012324 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011160 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026286 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018017 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019176 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029130 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012778 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013645 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.020432 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.017300 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026045 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.007737 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008177 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.012925 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011247 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.019304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.007077
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2663645499386149
Iter. 1: Coupled cluster CCSD energy : -107.2541669505229578
Iter. 2: Coupled cluster CCSD energy : -107.2573044550207726
Iter. 3: Coupled cluster CCSD energy : -107.2590972899972002
Iter. 4: Coupled cluster CCSD energy : -107.2589175382637023
Iter. 5: Coupled cluster CCSD energy : -107.2588489504834826
Iter. 6: Coupled cluster CCSD energy : -107.2588346234212935
Iter. 7: Coupled cluster CCSD energy : -107.2588242964788634
Iter. 8: Coupled cluster CCSD energy : -107.2588182712473213
Iter. 9: Coupled cluster CCSD energy : -107.2588190568403945
Iter. 10: Coupled cluster CCSD energy : -107.2588191158477002
Iter. 11: Coupled cluster CCSD energy : -107.2588192668234797
Iter. 12: Coupled cluster CCSD energy : -107.2588192892478247
Iter. 13: Coupled cluster CCSD energy : -107.2588192593678258
Iter. 14: Coupled cluster CCSD energy : -107.2588192371864722
Iter. 15: Coupled cluster CCSD energy : -107.2588192328781673
CCSD energy converged to within 0.10D-07 is -107.258819232878
Final 2-norm of the CC vector function: 9.53925187D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2663645499
Total CCSD energy: -107.2588192329
+--------------------------------------------+
! 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: 8890
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 0.2548629647 6.9351740534
2 0.2979068955 8.1064589931
3 0.3140154322 8.5447945729
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.003956268176935
@@ 1 2 -106.960912337348319
@@ 1 3 -106.944803800700171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9352 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3031 %
Double Excitation Contribution : 4.6969 %
||T1||/||T2|| : 4.5045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.864024 |
| 1 1 | 2 2 | 30 | | 0.349896 |
| 1 1 | 4 2 | 32 | | -0.201586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.052832 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.046732 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.054591 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.048395 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.054591 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.048395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.195247
Printed all double excitations greater than 0.043344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2074 %
Double Excitation Contribution : 4.7926 %
||T1||/||T2|| : 4.4571
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.581058 |
| 2 2 | 2 1 | 58 | | -0.331738 |
| 3 3 | 1 1 | 72 | | -0.581058 |
| 3 3 | 2 1 | 73 | | 0.331738 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052113 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.052113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.195149
Printed all double excitations greater than 0.043784
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0467 %
Double Excitation Contribution : 4.9533 %
||T1||/||T2|| : 4.3805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.628522 |
| 2 2 | 2 1 | 58 | | -0.263444 |
| 3 3 | 1 1 | 72 | | 0.628522 |
| 3 3 | 2 1 | 73 | | -0.263444 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052342 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.046639 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.052342 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.046639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194984
Printed all double excitations greater than 0.044512
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2519613660 6.8562175367
2 0.2893554514 7.8737623623
3 0.2948179309 8.0224039895
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.006857866861736
@@ 1 2 -106.969463781440012
@@ 1 3 -106.964001301984766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3638 %
Double Excitation Contribution (+/-): 0.4806 % / 1.1556 %
||T1||/||T2|| : 7.7535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.862330 |
| 1 1 | 2 2 | 30 | | 0.362011 |
| 1 1 | 4 2 | 32 | | -0.229635 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.027349 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.027349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025583
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5729 %
Double Excitation Contribution (+/-): 0.5080 % / 0.9191 %
||T1||/||T2|| : 8.3109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.561301 |
| 2 2 | 2 1 | 58 | | -0.353072 |
| 3 3 | 1 1 | 72 | | 0.561301 |
| 3 3 | 2 1 | 73 | | -0.353072 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.004882 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006244 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | 0.005279 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005780 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009244 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | -0.005640 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.008211 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.009215 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005175 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006116 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.005397 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.006012 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011183 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.012546 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.007832 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.008632 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.007897 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.009082 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.004821 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.005504 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.005343 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.006309 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.009675 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.011482 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | 0.005648 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.006704 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.008040 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.009734 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | 0.005587 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.006556 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.004882 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006244 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005279 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005780 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009244 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005640 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.008211 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009215 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.005175 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006116 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.005397 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.006012 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011183 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.012546 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007832 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.008632 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007897 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009082 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.004821 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.005504 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.005343 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006309 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009675 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011482 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.005648 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006704 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008040 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.009734 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005587 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006556 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.007115 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019336 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.008362 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.012943 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006452 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020676 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.009703 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.008328 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.012068 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006085 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014675 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.014040 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.005683 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.017431 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015334 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.007843 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.006513 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008574 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009773 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.004982 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013237 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015686 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.014040 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.005683 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.012525 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.012044 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.007644 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.006772 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.006190 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.006376 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.007699 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.008972 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.017431 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015334 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.012044 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.007644 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009262 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.007843 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.006513 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.006772 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008574 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009773 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.006190 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.006376 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.004982 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013237 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015686 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007699 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.008972 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007115 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019336 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.008362 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.012943 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006452 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020676 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009703 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008328 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.012068 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006085 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.006642 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007206 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007206 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006642 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007206 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.198568
Printed all double excitations greater than 0.004779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4868 %
Double Excitation Contribution (+/-): 0.3484 % / 1.1649 %
||T1||/||T2|| : 8.0674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.580002 |
| 2 2 | 2 1 | 58 | | 0.345299 |
| 3 3 | 1 1 | 72 | | 0.580002 |
| 3 3 | 2 1 | 73 | | -0.345299 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | 0.006659 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005621 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | 0.005828 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | -0.009690 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005685 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008163 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.009629 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | 0.006122 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.005481 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.006434 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | 0.011166 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | -0.013140 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.007217 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008697 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.007968 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.009483 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | -0.005494 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005447 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006581 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | 0.009845 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | -0.011934 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.005331 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.006621 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.008185 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010103 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (+) 1696 | -0.005314 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | 0.006482 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006659 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005621 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005828 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009690 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005685 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.008163 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.009629 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006122 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.005481 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.006434 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011166 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013140 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007217 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.008697 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.007968 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.009483 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.005494 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.005447 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006581 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.009845 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.011934 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.005331 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.006621 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.008185 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010103 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (+) 2671 | 0.005314 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.006482 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.007698 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | -0.020504 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | -0.008821 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | 0.013492 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | 0.006743 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | -0.021495 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009946 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008300 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011920 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | 0.005448 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.017416 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.005341 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016522 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | -0.014048 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | -0.020797 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | -0.005860 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | -0.009436 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | 0.008464 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | 0.010757 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | 0.005363 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | -0.013467 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | -0.016623 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.005341 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016522 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | 0.014233 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006761 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013672 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.007634 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005491 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007215 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007224 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009210 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.014048 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.020797 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006761 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013672 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | 0.009909 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.005860 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009436 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.007634 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008464 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.010757 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005491 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007215 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.005363 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013467 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.016623 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007224 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009210 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007698 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.020504 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.008821 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013492 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006743 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.021495 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.009946 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008300 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011920 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.005448 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006879 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007452 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007344 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006879 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007344 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.004921
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2380387624 6.4773642209
2 0.3157858781 8.5929708582
3 0.3189142068 8.6780970126
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.020780470463293
@@ 2 2 -106.943033354735419
@@ 2 3 -106.939905026030303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0859 %
Double Excitation Contribution : 4.9141 %
||T1||/||T2|| : 4.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.864597 |
| 1 2 | 2 1 | 32 | | 0.348438 |
| 1 2 | 4 1 | 34 | | -0.211055 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.069425 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.063908 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.054703 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.048365 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.044336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3157 %
Double Excitation Contribution : 4.6843 %
||T1||/||T2|| : 4.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.811495 |
| 2 1 | 2 2 | 17 | | -0.477409 |
| 2 1 | 3 2 | 18 | | -0.196704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.053305 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046412 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.051590 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.045894 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.046946 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.044055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2470 %
Double Excitation Contribution : 4.7530 %
||T1||/||T2|| : 4.4765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.291113 |
| 1 2 | 2 1 | 32 | | 0.759178 |
| 1 2 | 3 1 | 33 | | -0.434916 |
| 1 2 | 6 1 | 36 | | 0.208412 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.062649 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059031 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.048107 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043603
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2355709313 6.4102111198
2 0.3133737841 8.5273344409
3 0.3149123175 8.5692000628
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.023248301597391
@@ 2 2 -106.945445448762314
@@ 2 3 -106.943906915421394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.4096 % / 1.2106 %
||T1||/||T2|| : 7.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.864735 |
| 1 2 | 2 1 | 32 | | 0.372811 |
| 1 2 | 4 1 | 34 | | -0.234716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.033964 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.031789 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.027503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.4228 % / 1.1449 %
||T1||/||T2|| : 7.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.803196 |
| 2 1 | 2 2 | 17 | | -0.493415 |
| 2 1 | 3 2 | 18 | | -0.211812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025630 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4403 %
Double Excitation Contribution (+/-): 0.3898 % / 1.1699 %
||T1||/||T2|| : 7.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.323138 |
| 1 2 | 2 1 | 32 | | 0.739470 |
| 1 2 | 3 1 | 33 | | -0.441858 |
| 1 2 | 4 1 | 34 | | -0.203070 |
| 1 2 | 6 1 | 36 | | 0.239394 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.028454 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.028315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024978
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2380387624 6.4773642209
2 0.3157858781 8.5929708582
3 0.3189142068 8.6780970126
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.020780470463293
@@ 3 2 -106.943033354735419
@@ 3 3 -106.939905026030303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0859 %
Double Excitation Contribution : 4.9141 %
||T1||/||T2|| : 4.3988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.864597 |
| 1 3 | 2 1 | 38 | | 0.348438 |
| 1 3 | 4 1 | 40 | | -0.211055 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.054703 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.048365 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.069425 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.063908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.195024
Printed all double excitations greater than 0.044336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3157 %
Double Excitation Contribution : 4.6843 %
||T1||/||T2|| : 4.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.811495 |
| 3 1 | 2 2 | 17 | | -0.477409 |
| 3 1 | 3 2 | 18 | | -0.196704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.051590 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.045894 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.053305 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046412 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.046946 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.044055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.195260
Printed all double excitations greater than 0.043287
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2470 %
Double Excitation Contribution : 4.7530 %
||T1||/||T2|| : 4.4765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.291113 |
| 1 3 | 2 1 | 38 | | 0.759178 |
| 1 3 | 3 1 | 39 | | -0.434916 |
| 1 3 | 6 1 | 42 | | 0.208412 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.048107 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045170 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.062649 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043603
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2355709313 6.4102111198
2 0.3133737841 8.5273344409
3 0.3149123175 8.5692000628
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.023248301597391
@@ 3 2 -106.945445448762314
@@ 3 3 -106.943906915421394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3799 %
Double Excitation Contribution (+/-): 0.4096 % / 1.2106 %
||T1||/||T2|| : 7.7925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.864735 |
| 1 3 | 2 1 | 38 | | 0.372811 |
| 1 3 | 4 1 | 40 | | -0.234716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.027503 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.033964 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.031789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.198373
Printed all double excitations greater than 0.025457
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4324 %
Double Excitation Contribution (+/-): 0.4228 % / 1.1449 %
||T1||/||T2|| : 7.9240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.803196 |
| 3 1 | 2 2 | 17 | | -0.493415 |
| 3 1 | 3 2 | 18 | | -0.211812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025624 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4403 %
Double Excitation Contribution (+/-): 0.3898 % / 1.1699 %
||T1||/||T2|| : 7.9444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.323138 |
| 1 3 | 2 1 | 38 | | 0.739470 |
| 1 3 | 3 1 | 39 | | -0.441858 |
| 1 3 | 4 1 | 40 | | -0.203070 |
| 1 3 | 6 1 | 42 | | 0.239394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.028454 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.028315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198434
Printed all double excitations greater than 0.024978
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.2979063330 8.1064436847
2 0.2991877810 8.1413136608
3 0.3796712055 10.3313790475
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.960912899921283
@@ 4 2 -106.959631451839030
@@ 4 3 -106.879148027333173
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0251 %
Double Excitation Contribution : 4.9749 %
||T1||/||T2|| : 4.3705
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 | 28 | | 0.580499 |
| 2 3 | 2 1 | 29 | | -0.331415 |
| 3 2 | 1 1 | 13 | | 0.580498 |
| 3 2 | 2 1 | 14 | | -0.331414 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.046899 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.046899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.194962
Printed all double excitations greater than 0.044609
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1413 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2645 %
Double Excitation Contribution : 4.7355 %
||T1||/||T2|| : 4.4852
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 | 28 | | -0.582521 |
| 2 3 | 2 1 | 29 | | 0.330188 |
| 3 2 | 1 1 | 13 | | 0.582519 |
| 3 2 | 2 1 | 14 | | -0.330187 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.046128 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.046128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.195207
Printed all double excitations greater than 0.043522
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1812 %
Double Excitation Contribution : 4.8188 %
||T1||/||T2|| : 4.4443
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 | 28 | | 0.359305 |
| 2 3 | 2 1 | 29 | | 0.565154 |
| 3 2 | 1 1 | 13 | | 0.359395 |
| 3 2 | 2 1 | 14 | | 0.565298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.044991 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.044980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.195122
Printed all double excitations greater than 0.043904
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.2948187746 8.0224269480
2 0.2987545119 8.1295238089
3 0.3786058012 10.3023879214
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.964000458275237
@@ 4 2 -106.960064720937439
@@ 4 3 -106.880213431649111
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4867 %
Double Excitation Contribution (+/-): 0.3484 % / 1.1649 %
||T1||/||T2|| : 8.0674
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 | 28 | | 0.580034 |
| 2 3 | 2 1 | 29 | | -0.345227 |
| 3 2 | 1 1 | 13 | | 0.580036 |
| 3 2 | 2 1 | 14 | | -0.345228 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006880 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006880 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007344 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007452 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007452 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007344 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013702 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006727 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021576 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007736 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013096 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.006544 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008604 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.012062 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005506 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005430 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008163 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009629 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.005481 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.006434 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011167 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013141 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007968 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009484 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005447 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006582 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009846 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011935 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008186 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010104 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005343 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010839 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014049 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018453 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.005860 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008089 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008464 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010549 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005380 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013467 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016547 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006120 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007215 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008694 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.005492 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005329 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.006618 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005313 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006480 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006419 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006757 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010512 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.005587 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005490 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006907 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007221 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.009059 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006660 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.005622 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005829 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009691 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006660 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005622 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005829 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009691 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009684 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013378 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.022856 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010172 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005683 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.005054 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007809 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.008163 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.009629 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.005481 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.006434 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011166 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013141 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007968 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009484 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.005447 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.006581 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009846 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011935 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013378 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.022856 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.010172 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013702 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006727 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021575 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006120 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | 0.007215 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | -0.008694 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.005492 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005054 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007809 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.013096 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.006544 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.008604 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.012062 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005506 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005430 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | -0.008186 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.010104 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007736 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | -0.005683 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | 0.005329 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.006618 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.005313 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.006480 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.010839 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018453 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008089 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010549 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005380 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016547 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009684 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.005342 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006419 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.010512 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.005587 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | -0.006907 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.009059 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014049 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | 0.006757 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005860 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008464 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | -0.005490 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013467 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | 0.007221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.004921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4117 %
Double Excitation Contribution (+/-): 0.3604 % / 1.2279 %
||T1||/||T2|| : 7.8716
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 | 28 | | -0.591119 |
| 2 3 | 2 1 | 29 | | 0.336235 |
| 3 2 | 1 1 | 13 | | 0.591120 |
| 3 2 | 2 1 | 14 | | -0.336236 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007034 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007034 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007519 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007519 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007519 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007519 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.014056 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006890 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.022062 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008021 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013389 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.006705 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008511 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011821 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005947 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.008293 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009781 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.005557 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.006550 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011326 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013332 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008094 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009633 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.005507 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006677 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010015 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.012137 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.008300 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.010260 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005701 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011196 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014762 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018929 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.006152 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008270 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008839 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010703 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005484 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013952 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016783 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.005943 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.006992 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008427 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.005305 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005153 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.006396 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.005132 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.006274 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006512 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.006918 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010397 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.005594 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005652 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006707 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007223 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008697 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.006793 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005736 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | 0.005931 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.009865 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006793 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005736 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005931 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009865 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011553 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014612 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023771 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.010620 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005518 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007201 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008894 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008293 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009781 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.005557 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.006550 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011326 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.013332 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008094 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.009633 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005507 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006677 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010015 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.012137 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014612 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.023771 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.010620 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.014056 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.006890 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.022062 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.005943 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.006992 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008427 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.005305 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007201 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.008894 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013390 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.006705 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008511 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011821 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | -0.005947 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.008300 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.010260 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.008021 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005518 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005153 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.006396 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.005132 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.006274 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.011196 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018929 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.008270 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010703 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.005484 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.016783 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011553 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005701 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.006512 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010397 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.005594 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006707 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008697 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.014762 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006918 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.006152 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008839 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005652 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.013952 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.198405
Printed all double excitations greater than 0.005041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3907 %
Double Excitation Contribution (+/-): 0.4017 % / 1.2075 %
||T1||/||T2|| : 7.8192
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 | 28 | | 0.380454 |
| 2 3 | 2 1 | 29 | | 0.562440 |
| 3 2 | 1 1 | 13 | | 0.380402 |
| 3 2 | 2 1 | 14 | | 0.562356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | -0.006672 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | 0.006673 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007133 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007222 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007223 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007134 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.008672 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014922 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022059 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.009917 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013512 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006436 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.020641 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.005549 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005354 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.005934 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006793 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007836 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005440 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006372 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006971 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008324 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006316 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013433 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.008097 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011542 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.012554 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.005642 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.005280 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.006445 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009665 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011631 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.007735 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.009484 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.005886 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.010940 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013211 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.007612 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.009163 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.005668 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006817 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.009369 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.011464 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.008255 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.010190 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009497 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009798 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014020 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.017775 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008032 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008385 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010568 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.005112 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012724 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.015772 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006493 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006492 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006363 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009691 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015514 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.006462 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006416 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | 0.005558 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005675 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009444 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.010943 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012370 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005355 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.005935 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006794 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007837 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005440 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006373 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006972 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008325 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009692 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015516 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.006463 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.008673 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014924 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.007736 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.009485 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.005887 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.010942 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013213 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.007613 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.009164 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005669 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006818 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.010945 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.012372 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022062 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009919 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013514 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006437 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020644 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.005550 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | 0.006317 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006417 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | 0.005559 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005676 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009446 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.009371 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.011466 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.008257 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.010191 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.008098 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.012556 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.006446 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011633 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006364 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013435 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009499 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.009799 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.017778 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008034 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010570 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.005112 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.015774 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011543 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014022 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005643 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.005281 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008387 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009667 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.005074
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -107.2588192328781673
Iter. 1: Coupled cluster CC3 energy : -107.2681431748843295
Iter. 2: Coupled cluster CC3 energy : -107.2675062690151009
Iter. 3: Coupled cluster CC3 energy : -107.2676217660148268
Iter. 4: Coupled cluster CC3 energy : -107.2676982324451842
Iter. 5: Coupled cluster CC3 energy : -107.2677091618967893
Iter. 6: Coupled cluster CC3 energy : -107.2677015025933258
Iter. 7: Coupled cluster CC3 energy : -107.2677020197066895
Iter. 8: Coupled cluster CC3 energy : -107.2677028510863124
Iter. 9: Coupled cluster CC3 energy : -107.2677026272019418
Iter. 10: Coupled cluster CC3 energy : -107.2677027089336690
Iter. 11: Coupled cluster CC3 energy : -107.2677027204639586
Iter. 12: Coupled cluster CC3 energy : -107.2677026950727992
Iter. 13: Coupled cluster CC3 energy : -107.2677026966293425
CC3 energy converged to within 0.10D-07 is -107.267702696629
Final 2-norm of the CC vector function: 1.20405519D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2588192329
Total CC3 energy: -107.2677026966
+--------------------------------------------+
! 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: 8890
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= 0.314015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2502948038 6.8108680726
2 0.2968238879 8.0769888575
3 0.3092909329 8.4162344066
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.017407892804442
@@ 1 2 -106.970878808687871
@@ 1 3 -106.958411763775089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6346 %
Double Excitation Contribution : 9.3654 %
||T1||/||T2|| : 3.1109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844210 |
| 1 1 | 2 2 | 30 | | 0.335129 |
| 1 1 | 4 2 | 32 | | -0.194500 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.064663 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073865 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067295 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.094246 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067295 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.094246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.190404
Printed all double excitations greater than 0.061206
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6891 %
Double Excitation Contribution : 8.3109 %
||T1||/||T2|| : 3.3215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.568767 |
| 2 2 | 2 1 | 58 | | -0.328207 |
| 3 3 | 1 1 | 72 | | -0.568767 |
| 3 3 | 2 1 | 73 | | 0.328207 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065649 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074977 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065649 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.191509
Printed all double excitations greater than 0.057657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0627 %
Double Excitation Contribution : 9.9373 %
||T1||/||T2|| : 3.0105
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.604860 |
| 2 2 | 2 1 | 58 | | -0.272993 |
| 3 3 | 1 1 | 72 | | 0.604860 |
| 3 3 | 2 1 | 73 | | -0.272993 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067308 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.077268 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.074191 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.067959 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.067959 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067308 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.077268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.189803
Printed all double excitations greater than 0.063047
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= 0.309291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250311 6.811303
2 0.296834 8.077258
3 0.309307 8.416679
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.958395416773627
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6559 %
Double Excitation Contribution : 9.3441 %
||T1||/||T2|| : 3.1148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844314 |
| 1 1 | 2 2 | 30 | | 0.335160 |
| 1 1 | 4 2 | 32 | | -0.194526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.064558 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073799 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.067152 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.094094 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.067152 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.094094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190427
Printed all double excitations greater than 0.061136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7019 %
Double Excitation Contribution : 8.2981 %
||T1||/||T2|| : 3.3243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.568829 |
| 2 2 | 2 1 | 58 | | -0.328205 |
| 3 3 | 1 1 | 72 | | -0.568829 |
| 3 3 | 2 1 | 73 | | 0.328205 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065562 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074910 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065562 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.191522
Printed all double excitations greater than 0.057613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0853 %
Double Excitation Contribution : 9.9147 %
||T1||/||T2|| : 3.0143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.604936 |
| 2 2 | 2 1 | 58 | | -0.273029 |
| 3 3 | 1 1 | 72 | | 0.604936 |
| 3 3 | 2 1 | 73 | | -0.273029 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.067199 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.077178 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.074019 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.067857 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.067857 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.067199 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.077178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.189827
Printed all double excitations greater than 0.062975
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= 0.296834
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250354 6.812478
2 0.296842 8.077480
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.970860758584735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7109 %
Double Excitation Contribution : 9.2891 %
||T1||/||T2|| : 3.1249
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.844581 |
| 1 1 | 2 2 | 30 | | 0.335258 |
| 1 1 | 4 2 | 32 | | -0.194576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.064286 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073633 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.066778 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.093701 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.066778 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.093701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.190485
Printed all double excitations greater than 0.060956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7359 %
Double Excitation Contribution : 8.2641 %
||T1||/||T2|| : 3.3317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.568970 |
| 2 2 | 2 1 | 58 | | -0.328218 |
| 3 3 | 1 1 | 72 | | -0.568970 |
| 3 3 | 2 1 | 73 | | 0.328218 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | 0.065319 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074717 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.065319 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057495
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250524 6.817113
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250524
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250524 6.817116
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.017178286705715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9043 %
Double Excitation Contribution : 9.0957 %
||T1||/||T2|| : 3.1614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.845349 |
| 1 1 | 2 2 | 30 | | 0.335929 |
| 1 1 | 4 2 | 32 | | -0.195014 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | -0.063322 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.073037 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.065429 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.092288 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.065429 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.092288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.190687
Printed all double excitations greater than 0.060318
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.294818
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2483615301 6.7582610173
2 0.2900550894 7.8928004810
3 0.2946374284 8.0174922671
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.019341166575046
@@ 1 2 -106.977647607183442
@@ 1 3 -106.973065268220779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3572 %
Double Excitation Contribution (+/-): 1.3079 % / 2.3349 %
||T1||/||T2|| : 5.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.858999 |
| 1 1 | 2 2 | 30 | | 0.351506 |
| 1 1 | 4 2 | 32 | | -0.221795 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.043049 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047601 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.043049 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3258 %
Double Excitation Contribution (+/-): 1.1576 % / 1.5166 %
||T1||/||T2|| : 6.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.561335 |
| 2 2 | 2 1 | 58 | | -0.350992 |
| 3 3 | 1 1 | 72 | | 0.561335 |
| 3 3 | 2 1 | 73 | | -0.350992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007731 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010006 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009273 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007085 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015291 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016041 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008970 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.009897 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008787 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009418 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.017095 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018279 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.011306 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011949 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010810 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011950 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007008 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006949 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007987 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010985 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012843 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.007327 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009075 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010870 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007278 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007731 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010006 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009273 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007085 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015291 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016041 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008970 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.009897 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008787 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009418 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.017095 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018279 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.011306 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.011949 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010810 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011950 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007008 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006949 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007987 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010985 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.012843 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007327 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009075 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010870 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007278 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011826 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028962 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012458 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015817 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007594 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022949 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014200 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010086 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013246 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031066 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027953 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010677 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029969 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.025403 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.013803 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010728 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011397 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012600 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015092 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017820 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027953 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010677 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023038 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.019447 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012310 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010893 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007961 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008127 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008481 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010050 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029969 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025403 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.019447 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012310 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012312 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013803 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010728 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010893 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011397 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012600 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007961 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008127 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015092 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017820 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008481 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010050 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011826 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028962 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012458 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015817 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007594 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022949 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014200 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010086 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013246 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007052 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007719 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007719 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007052 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007719 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.006541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1650 %
Double Excitation Contribution (+/-): 0.6910 % / 2.1440 %
||T1||/||T2|| : 5.8543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.576732 |
| 2 2 | 2 1 | 58 | | 0.343486 |
| 3 3 | 1 1 | 72 | | 0.576732 |
| 3 3 | 2 1 | 73 | | -0.343486 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.033854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033675
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= 0.294637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248359 6.758202
2 0.290053 7.892755
3 0.294636 8.017446
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.973066950848889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3572 %
Double Excitation Contribution (+/-): 1.3079 % / 2.3349 %
||T1||/||T2|| : 5.1431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.858999 |
| 1 1 | 2 2 | 30 | | 0.351506 |
| 1 1 | 4 2 | 32 | | -0.221795 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.043049 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047601 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.043049 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196323
Printed all double excitations greater than 0.038172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3258 %
Double Excitation Contribution (+/-): 1.1576 % / 1.5166 %
||T1||/||T2|| : 6.0328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.561335 |
| 2 2 | 2 1 | 58 | | -0.350992 |
| 3 3 | 1 1 | 72 | | 0.561335 |
| 3 3 | 2 1 | 73 | | -0.350992 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007731 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010006 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009273 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007085 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015291 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016041 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008970 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.009897 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008787 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009418 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.017095 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018279 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.011306 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011949 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010810 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011950 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007008 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006949 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007987 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010985 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012843 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.007327 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009075 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010870 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007278 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007731 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010006 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009273 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007085 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015291 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016041 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008970 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.009897 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008787 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009418 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.017095 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018279 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.011306 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.011949 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010810 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011950 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007008 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006949 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007987 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010985 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.012843 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007327 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009075 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010870 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007278 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011826 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028962 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012458 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015817 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007594 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022949 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014200 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010086 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013246 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031066 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027953 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010677 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029969 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.025403 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.013803 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010728 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011397 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012600 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015092 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017820 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027953 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010677 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023038 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.019447 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012310 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010893 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007961 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008127 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008481 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010050 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029969 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025403 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.019447 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012310 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012312 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013803 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010728 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010893 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011397 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012600 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007961 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008127 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015092 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017820 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008481 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010050 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011826 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028962 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012458 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015817 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007594 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022949 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014200 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010086 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013246 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007052 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007719 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007719 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007052 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007719 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.006541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1650 %
Double Excitation Contribution (+/-): 0.6910 % / 2.1440 %
||T1||/||T2|| : 5.8543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | -0.576732 |
| 2 2 | 2 1 | 58 | | 0.343486 |
| 3 3 | 1 1 | 72 | | 0.576732 |
| 3 3 | 2 1 | 73 | | -0.343486 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | 0.033854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197145
Printed all double excitations greater than 0.033675
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= 0.290053
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248385 6.758890
2 0.290058 7.892882
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.977644621042757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3666 %
Double Excitation Contribution (+/-): 1.3040 % / 2.3294 %
||T1||/||T2|| : 5.1500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.859053 |
| 1 1 | 2 2 | 30 | | 0.351498 |
| 1 1 | 4 2 | 32 | | -0.221807 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042977 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047526 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042977 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.196333
Printed all double excitations greater than 0.038123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3305 %
Double Excitation Contribution (+/-): 1.1551 % / 1.5144 %
||T1||/||T2|| : 6.0383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.561361 |
| 2 2 | 2 1 | 58 | | -0.350991 |
| 3 3 | 1 1 | 72 | | 0.561361 |
| 3 3 | 2 1 | 73 | | -0.350991 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007725 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010003 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.009256 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007075 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | -0.015266 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | 0.016016 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.008958 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.009885 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | -0.008775 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | 0.009405 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.017079 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.018262 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | 0.011297 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | -0.011939 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | 0.010802 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | -0.011942 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007004 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | 0.006944 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | -0.007982 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.010983 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.012840 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | -0.007325 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | -0.009073 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | 0.010868 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.007277 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007725 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010003 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.009256 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007075 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.015266 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.016016 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.008958 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.009885 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | -0.008775 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.009405 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.017079 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.018262 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.011297 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.011939 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.010802 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.011942 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007004 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.006944 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.007982 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.010983 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.012840 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007325 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.009073 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.010868 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.007277 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | 0.011805 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.028928 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.012447 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015811 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007591 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.022944 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | -0.014183 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | 0.010082 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | -0.013244 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.031005 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | 0.027906 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | 0.010659 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029931 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.025368 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.013787 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.010716 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011390 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012594 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015088 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.017815 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.027906 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.010659 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.023005 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | -0.019429 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | -0.012294 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | -0.010882 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | 0.007957 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | 0.008122 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | -0.008480 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | -0.010047 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029931 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.025368 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.019429 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.012294 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012308 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.013787 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.010716 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | -0.010882 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011390 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012594 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.007957 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.008122 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015088 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.017815 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.008480 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.010047 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.011805 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.028928 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.012447 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015811 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007591 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.022944 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.014183 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.010082 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.013244 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | 0.007052 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | 0.007719 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | -0.007719 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.007052 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007719 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.006535
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248499 6.762014
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248501 6.762050
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.019201917732630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4486 %
Double Excitation Contribution (+/-): 1.2661 % / 2.2854 %
||T1||/||T2|| : 5.2113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.859305 |
| 1 1 | 2 2 | 30 | | 0.351786 |
| 1 1 | 4 2 | 32 | | -0.222149 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.042288 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.046877 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.042288 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.046877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.196416
Printed all double excitations greater than 0.037690
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.318914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2351668287 6.3992149296
2 0.3131973243 8.5225327256
3 0.3180166087 8.6536721248
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.032535867913012
@@ 2 2 -106.954505372309740
@@ 2 3 -106.949686087917115
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6839 %
Double Excitation Contribution : 9.3161 %
||T1||/||T2|| : 3.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.844029 |
| 1 2 | 2 1 | 32 | | 0.337631 |
| 1 2 | 4 1 | 34 | | -0.206553 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072963 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104328 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069105 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066430 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091985 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2864 %
Double Excitation Contribution : 8.7136 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.795876 |
| 2 1 | 2 2 | 17 | | -0.472223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060917 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087456 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059231 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.086090 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.064386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4161 %
Double Excitation Contribution : 8.5839 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.279480 |
| 1 2 | 2 1 | 32 | | 0.748374 |
| 1 2 | 3 1 | 33 | | -0.428476 |
| 1 2 | 4 1 | 34 | | -0.191401 |
| 1 2 | 6 1 | 36 | | 0.203688 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.091535 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064442 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058597
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= 0.318017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235171 6.399328
2 0.313197 8.522521
3 0.318016 8.653650
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.949686913223857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6876 %
Double Excitation Contribution : 9.3124 %
||T1||/||T2|| : 3.1206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.844039 |
| 1 2 | 2 1 | 32 | | 0.337651 |
| 1 2 | 4 1 | 34 | | -0.206552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072939 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104300 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069106 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066410 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.190460
Printed all double excitations greater than 0.061033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2864 %
Double Excitation Contribution : 8.7136 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.795875 |
| 2 1 | 2 2 | 17 | | -0.472223 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060917 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087456 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059231 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.086090 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.064386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4161 %
Double Excitation Contribution : 8.5839 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.279480 |
| 1 2 | 2 1 | 32 | | 0.748374 |
| 1 2 | 3 1 | 33 | | -0.428475 |
| 1 2 | 4 1 | 34 | | -0.191400 |
| 1 2 | 6 1 | 36 | | 0.203687 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.091535 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064442 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058597
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= 0.313197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235181 6.399601
2 0.313207 8.522795
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.954495716315961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7063 %
Double Excitation Contribution : 9.2937 %
||T1||/||T2|| : 3.1241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.844125 |
| 1 2 | 2 1 | 32 | | 0.337692 |
| 1 2 | 4 1 | 34 | | -0.206562 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.072825 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104174 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069106 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.066272 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.091815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3064 %
Double Excitation Contribution : 8.6936 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.796013 |
| 2 1 | 2 2 | 17 | | -0.472196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060782 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087315 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059091 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.085948 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.064329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058970
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235362 6.404515
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235362 6.404515
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 -107.032341084654732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9914 %
Double Excitation Contribution : 9.0086 %
||T1||/||T2|| : 3.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.845482 |
| 1 2 | 2 1 | 32 | | 0.338260 |
| 1 2 | 4 1 | 34 | | -0.206846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.071102 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.102291 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069045 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.064191 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.089652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.190779
Printed all double excitations greater than 0.060029
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.314912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336443625 6.3577865160
2 0.3115132882 8.4767077718
3 0.3146185033 8.5612049721
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.034058334146096
@@ 2 2 -106.956189408425644
@@ 2 3 -106.953084193356290
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6500 %
Double Excitation Contribution (+/-): 0.9729 % / 2.3771 %
||T1||/||T2|| : 5.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.860373 |
| 1 2 | 2 1 | 32 | | 0.362508 |
| 1 2 | 4 1 | 34 | | -0.228355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052227 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042368 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8126 %
Double Excitation Contribution (+/-): 0.9906 % / 2.1968 %
||T1||/||T2|| : 5.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.807289 |
| 2 1 | 2 2 | 17 | | -0.494483 |
| 2 1 | 3 2 | 18 | | -0.206118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036032 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043432 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039556 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9510 %
Double Excitation Contribution (+/-): 0.8774 % / 2.1717 %
||T1||/||T2|| : 5.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.311015 |
| 1 2 | 2 1 | 32 | | 0.744244 |
| 1 2 | 3 1 | 33 | | -0.440147 |
| 1 2 | 4 1 | 34 | | -0.212292 |
| 1 2 | 6 1 | 36 | | 0.235777 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.042860 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.038998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.314619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233641 6.357698
2 0.311510 8.476624
3 0.314615 8.561123
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.953087200121871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6500 %
Double Excitation Contribution (+/-): 0.9729 % / 2.3771 %
||T1||/||T2|| : 5.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.860373 |
| 1 2 | 2 1 | 32 | | 0.362506 |
| 1 2 | 4 1 | 34 | | -0.228355 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052227 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042368 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046825 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8126 %
Double Excitation Contribution (+/-): 0.9906 % / 2.1968 %
||T1||/||T2|| : 5.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.807289 |
| 2 1 | 2 2 | 17 | | -0.494483 |
| 2 1 | 3 2 | 18 | | -0.206118 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036032 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043432 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039556 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9510 %
Double Excitation Contribution (+/-): 0.8774 % / 2.1717 %
||T1||/||T2|| : 5.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | -0.311013 |
| 1 2 | 2 1 | 32 | | 0.744245 |
| 1 2 | 3 1 | 33 | | -0.440147 |
| 1 2 | 4 1 | 34 | | -0.212292 |
| 1 2 | 6 1 | 36 | | 0.235777 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.042860 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.038998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.311510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233658 6.358158
2 0.311521 8.476922
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.956181541789505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6555 %
Double Excitation Contribution (+/-): 0.9711 % / 2.3735 %
||T1||/||T2|| : 5.3758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.860401 |
| 1 2 | 2 1 | 32 | | 0.362515 |
| 1 2 | 4 1 | 34 | | -0.228346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052181 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042319 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.046776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8175 %
Double Excitation Contribution (+/-): 0.9888 % / 2.1937 %
||T1||/||T2|| : 5.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.807322 |
| 2 1 | 2 2 | 17 | | -0.494491 |
| 2 1 | 3 2 | 18 | | -0.206108 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.035991 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043389 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039512 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035679
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233782 6.361531
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233783 6.361566
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.033919429383843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7760 %
Double Excitation Contribution (+/-): 0.9288 % / 2.2951 %
||T1||/||T2|| : 5.4788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.860729 |
| 1 2 | 2 1 | 32 | | 0.363088 |
| 1 2 | 4 1 | 34 | | -0.228828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.051162 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.041111 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.045642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035911
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.318914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2351668287 6.3992149296
2 0.3131973243 8.5225327256
3 0.3180166087 8.6536721248
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.032535867913026
@@ 3 2 -106.954505372309740
@@ 3 3 -106.949686087917129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6839 %
Double Excitation Contribution : 9.3161 %
||T1||/||T2|| : 3.1200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.844029 |
| 1 3 | 2 1 | 38 | | 0.337631 |
| 1 3 | 4 1 | 40 | | -0.206553 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066430 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091985 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072963 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104328 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.190456
Printed all double excitations greater than 0.061044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2864 %
Double Excitation Contribution : 8.7136 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.795876 |
| 3 1 | 2 2 | 17 | | -0.472223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059231 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.086090 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060917 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087456 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.064386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4161 %
Double Excitation Contribution : 8.5839 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.279480 |
| 1 3 | 2 1 | 38 | | 0.748374 |
| 1 3 | 3 1 | 39 | | -0.428476 |
| 1 3 | 4 1 | 40 | | -0.191401 |
| 1 3 | 6 1 | 42 | | 0.203688 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078096 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.091535 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058597
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= 0.318017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235171 6.399328
2 0.313197 8.522521
3 0.318016 8.653650
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.949686913223871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6876 %
Double Excitation Contribution : 9.3124 %
||T1||/||T2|| : 3.1206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.844039 |
| 1 3 | 2 1 | 38 | | 0.337651 |
| 1 3 | 4 1 | 40 | | -0.206552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066410 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091959 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072939 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104300 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.190460
Printed all double excitations greater than 0.061033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2864 %
Double Excitation Contribution : 8.7136 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.795875 |
| 3 1 | 2 2 | 17 | | -0.472223 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059231 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.086090 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060917 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087456 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.064386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4161 %
Double Excitation Contribution : 8.5839 %
||T1||/||T2|| : 3.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.279480 |
| 1 3 | 2 1 | 38 | | 0.748374 |
| 1 3 | 3 1 | 39 | | -0.428475 |
| 1 3 | 4 1 | 40 | | -0.191400 |
| 1 3 | 6 1 | 42 | | 0.203687 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078096 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.091535 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064442 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.191224
Printed all double excitations greater than 0.058597
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= 0.313197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235181 6.399601
2 0.313207 8.522795
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.954495716315961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7063 %
Double Excitation Contribution : 9.2937 %
||T1||/||T2|| : 3.1241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.844125 |
| 1 3 | 2 1 | 38 | | 0.337692 |
| 1 3 | 4 1 | 40 | | -0.206562 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.066272 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.091815 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.072825 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104174 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.190480
Printed all double excitations greater than 0.060971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3064 %
Double Excitation Contribution : 8.6936 %
||T1||/||T2|| : 3.2408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.796013 |
| 3 1 | 2 2 | 17 | | -0.472196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059091 |
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.085948 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060782 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087315 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.064329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.191109
Printed all double excitations greater than 0.058970
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235362 6.404515
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235362 6.404515
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 -107.032341084654732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9914 %
Double Excitation Contribution : 9.0086 %
||T1||/||T2|| : 3.1781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.845482 |
| 1 3 | 2 1 | 38 | | 0.338260 |
| 1 3 | 4 1 | 40 | | -0.206846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.064191 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.089652 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.071102 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.102291 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.190779
Printed all double excitations greater than 0.060029
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.314912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2336443625 6.3577865160
2 0.3115132882 8.4767077718
3 0.3146185033 8.5612049721
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.034058334146096
@@ 3 2 -106.956189408425644
@@ 3 3 -106.953084193356304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6500 %
Double Excitation Contribution (+/-): 0.9729 % / 2.3771 %
||T1||/||T2|| : 5.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.860373 |
| 1 3 | 2 1 | 38 | | 0.362508 |
| 1 3 | 4 1 | 40 | | -0.228355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046825 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052227 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8126 %
Double Excitation Contribution (+/-): 0.9906 % / 2.1968 %
||T1||/||T2|| : 5.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.807289 |
| 3 1 | 2 2 | 17 | | -0.494483 |
| 3 1 | 3 2 | 18 | | -0.206118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043558 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036032 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043432 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5612 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9510 %
Double Excitation Contribution (+/-): 0.8774 % / 2.1717 %
||T1||/||T2|| : 5.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.311015 |
| 1 3 | 2 1 | 38 | | 0.744244 |
| 1 3 | 3 1 | 39 | | -0.440147 |
| 1 3 | 4 1 | 40 | | -0.212292 |
| 1 3 | 6 1 | 42 | | 0.235777 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.038998 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.042860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.314619
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233641 6.357698
2 0.311510 8.476624
3 0.314615 8.561123
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.953087200121885
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3577 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6500 %
Double Excitation Contribution (+/-): 0.9729 % / 2.3771 %
||T1||/||T2|| : 5.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.860373 |
| 1 3 | 2 1 | 38 | | 0.362506 |
| 1 3 | 4 1 | 40 | | -0.228355 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046825 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052227 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.196621
Printed all double excitations greater than 0.036606
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8126 %
Double Excitation Contribution (+/-): 0.9906 % / 2.1968 %
||T1||/||T2|| : 5.5113
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.807289 |
| 3 1 | 2 2 | 17 | | -0.494483 |
| 3 1 | 3 2 | 18 | | -0.206118 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043558 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036032 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043432 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196787
Printed all double excitations greater than 0.035706
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9510 %
Double Excitation Contribution (+/-): 0.8774 % / 2.1717 %
||T1||/||T2|| : 5.6389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | -0.311013 |
| 1 3 | 2 1 | 38 | | 0.744245 |
| 1 3 | 3 1 | 39 | | -0.440147 |
| 1 3 | 4 1 | 40 | | -0.212292 |
| 1 3 | 6 1 | 42 | | 0.235777 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.038998 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.042860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196927
Printed all double excitations greater than 0.034923
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= 0.311510
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233658 6.358158
2 0.311521 8.476922
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.956181541789505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6555 %
Double Excitation Contribution (+/-): 0.9711 % / 2.3735 %
||T1||/||T2|| : 5.3758
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.860401 |
| 1 3 | 2 1 | 38 | | 0.362515 |
| 1 3 | 4 1 | 40 | | -0.228346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.046776 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052181 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.196627
Printed all double excitations greater than 0.036576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8175 %
Double Excitation Contribution (+/-): 0.9888 % / 2.1937 %
||T1||/||T2|| : 5.5156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.807322 |
| 3 1 | 2 2 | 17 | | -0.494491 |
| 3 1 | 3 2 | 18 | | -0.206108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043513 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.035991 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043389 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.039512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.196792
Printed all double excitations greater than 0.035679
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233658
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233782 6.361531
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233783 6.361566
Converged root to diff. -0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.033919429383857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7760 %
Double Excitation Contribution (+/-): 0.9288 % / 2.2951 %
||T1||/||T2|| : 5.4788
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.860729 |
| 1 3 | 2 1 | 38 | | 0.363088 |
| 1 3 | 4 1 | 40 | | -0.228828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.045642 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.051162 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.041111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.196750
Printed all double excitations greater than 0.035911
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.379671
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2967441611 8.0748193790
2 0.2981252087 8.1123995979
3 0.3780681154 10.2877567469
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.970958535556534
@@ 4 2 -106.969577487881168
@@ 4 3 -106.889634581186229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0685 %
Double Excitation Contribution : 8.9315 %
||T1||/||T2|| : 3.1932
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 | 28 | | 0.566880 |
| 2 3 | 2 1 | 29 | | -0.327050 |
| 3 2 | 1 1 | 13 | | 0.566879 |
| 3 2 | 2 1 | 14 | | -0.327049 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.061923 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069021 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069021 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.061923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190860
Printed all double excitations greater than 0.059771
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2636 %
Double Excitation Contribution : 8.7364 %
||T1||/||T2|| : 3.2321
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 | 28 | | -0.569068 |
| 2 3 | 2 1 | 29 | | 0.325548 |
| 3 2 | 1 1 | 13 | | 0.569074 |
| 3 2 | 2 1 | 14 | | -0.325551 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062135 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068674 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.068673 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.062134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.191064
Printed all double excitations greater than 0.059115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1053 %
Double Excitation Contribution : 8.8947 %
||T1||/||T2|| : 3.2004
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 | 28 | | 0.351514 |
| 2 3 | 2 1 | 29 | | 0.552475 |
| 3 2 | 1 1 | 13 | | 0.351601 |
| 3 2 | 2 1 | 14 | | 0.552613 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.065525 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.065508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.190898
Printed all double excitations greater than 0.059648
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= 0.378068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296748 8.074931
2 0.298131 8.112565
3 0.378074 10.287908
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.889629008317542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0737 %
Double Excitation Contribution : 8.9263 %
||T1||/||T2|| : 3.1942
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 | 28 | | 0.566900 |
| 2 3 | 2 1 | 29 | | -0.327056 |
| 3 2 | 1 1 | 13 | | 0.566900 |
| 3 2 | 2 1 | 14 | | -0.327056 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.061898 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068995 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.068995 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.061898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9348
Printed all single excitations greater than 0.190865
Printed all double excitations greater than 0.059754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2696 %
Double Excitation Contribution : 8.7304 %
||T1||/||T2|| : 3.2333
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 | 28 | | -0.569119 |
| 2 3 | 2 1 | 29 | | 0.325510 |
| 3 2 | 1 1 | 13 | | 0.569118 |
| 3 2 | 2 1 | 14 | | -0.325510 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062108 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.068651 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.068651 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.062108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.191070
Printed all double excitations greater than 0.059095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1110 %
Double Excitation Contribution : 8.8890 %
||T1||/||T2|| : 3.2015
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 | 28 | | 0.351528 |
| 2 3 | 2 1 | 29 | | 0.552488 |
| 3 2 | 1 1 | 13 | | 0.351615 |
| 3 2 | 2 1 | 14 | | 0.552626 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.065502 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.065486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.190904
Printed all double excitations greater than 0.059629
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= 0.298131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296844 8.077525
2 0.298214 8.114823
Converged root to diff. -0.000083 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.969488434199150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3242 %
Double Excitation Contribution : 8.6758 %
||T1||/||T2|| : 3.2444
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 | 28 | | 0.567784 |
| 2 3 | 2 1 | 29 | | -0.327355 |
| 3 2 | 1 1 | 13 | | 0.567784 |
| 3 2 | 2 1 | 14 | | -0.327355 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060544 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.067787 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.067787 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191127
Printed all double excitations greater than 0.058910
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5267 %
Double Excitation Contribution : 8.4733 %
||T1||/||T2|| : 3.2866
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 | 28 | | -0.570051 |
| 2 3 | 2 1 | 29 | | 0.325741 |
| 3 2 | 1 1 | 13 | | 0.570051 |
| 3 2 | 2 1 | 14 | | -0.325741 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060742 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.067432 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.067432 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.060742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.191339
Printed all double excitations greater than 0.058218
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296843 8.077519
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.970859325997182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3277 %
Double Excitation Contribution : 8.6723 %
||T1||/||T2|| : 3.2451
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 | 28 | | 0.567788 |
| 2 3 | 2 1 | 29 | | -0.327364 |
| 3 2 | 1 1 | 13 | | 0.567788 |
| 3 2 | 2 1 | 14 | | -0.327364 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.060524 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.067765 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.067765 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.060524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191131
Printed all double excitations greater than 0.058898
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.378606
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2945915462 8.0162437489
2 0.2979085082 8.1065028752
3 0.3772980374 10.2668018577
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.973111150420777
@@ 4 2 -106.969794188461265
@@ 4 3 -106.890404659214909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0639 %
Double Excitation Contribution (+/-): 0.7175 % / 2.2185 %
||T1||/||T2|| : 5.7497
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 | 28 | | 0.576579 |
| 2 3 | 2 1 | 29 | | -0.343166 |
| 3 2 | 1 1 | 13 | | 0.576579 |
| 3 2 | 2 1 | 14 | | -0.343166 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034677 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9453 %
Double Excitation Contribution (+/-): 0.7524 % / 2.3023 %
||T1||/||T2|| : 5.6335
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 | 28 | | -0.586046 |
| 2 3 | 2 1 | 29 | | 0.335629 |
| 3 2 | 1 1 | 13 | | 0.586044 |
| 3 2 | 2 1 | 14 | | -0.335628 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035684 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7436 %
Double Excitation Contribution (+/-): 0.9413 % / 2.3151 %
||T1||/||T2|| : 5.4506
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 | 28 | | 0.373310 |
| 2 3 | 2 1 | 29 | | 0.560061 |
| 3 2 | 1 1 | 13 | | 0.373261 |
| 3 2 | 2 1 | 14 | | 0.559983 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007629 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007720 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007722 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007630 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010529 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016380 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011712 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.032900 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015087 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016490 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007503 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022707 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008051 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010912 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011215 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007245 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008027 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010993 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011965 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007652 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008553 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007891 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009293 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029233 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015221 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020939 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021532 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.011234 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008603 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008330 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011050 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013140 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.014831 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.016549 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008270 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009225 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.016952 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.019210 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.010463 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012050 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007401 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008651 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.010591 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.012776 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009329 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011392 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017344 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019452 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025034 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029040 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007251 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013335 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011174 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013573 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014620 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017726 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012566 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016015 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023788 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009938 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007939 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010205 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018067 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021755 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010913 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011216 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007246 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008028 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010995 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011966 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007654 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008554 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007892 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009294 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016017 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023792 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009939 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010530 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016382 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.014833 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.016551 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008271 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009226 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.016954 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.019213 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.010464 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012052 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007402 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008652 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018070 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021759 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.032905 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015089 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016493 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007504 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022710 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008052 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011714 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007940 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010207 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.010593 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.012777 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009330 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011393 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015223 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.021534 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008604 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008331 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013142 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012567 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029237 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017347 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019454 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029044 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013337 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013575 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017729 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.020942 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025038 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011235 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007252 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011175 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011051 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014622 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.007218
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= 0.377298
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294578 8.015887
2 0.297895 8.106145
3 0.377284 10.266420
Converged root to diff. 0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.890418683115300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0639 %
Double Excitation Contribution (+/-): 0.7176 % / 2.2185 %
||T1||/||T2|| : 5.7497
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 | 28 | | 0.576585 |
| 2 3 | 2 1 | 29 | | -0.343156 |
| 3 2 | 1 1 | 13 | | 0.576585 |
| 3 2 | 2 1 | 14 | | -0.343156 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034678 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.197042
Printed all double excitations greater than 0.034270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9453 %
Double Excitation Contribution (+/-): 0.7524 % / 2.3023 %
||T1||/||T2|| : 5.6335
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 | 28 | | -0.586046 |
| 2 3 | 2 1 | 29 | | 0.335629 |
| 3 2 | 1 1 | 13 | | 0.586044 |
| 3 2 | 2 1 | 14 | | -0.335628 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035684 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.196922
Printed all double excitations greater than 0.034955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7436 %
Double Excitation Contribution (+/-): 0.9412 % / 2.3151 %
||T1||/||T2|| : 5.4506
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 | 28 | | 0.373298 |
| 2 3 | 2 1 | 29 | | 0.560069 |
| 3 2 | 1 1 | 13 | | 0.373248 |
| 3 2 | 2 1 | 14 | | 0.559990 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | -0.007629 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | 0.007721 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | -0.007722 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | -0.007630 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010528 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.016380 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.011712 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.032900 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.015087 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016491 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007503 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.022707 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | -0.008051 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.010911 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.011215 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.007245 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.008027 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.010993 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.011964 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007652 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008553 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007891 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009293 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029233 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015220 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.020939 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.021531 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.011234 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.008603 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008329 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011049 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.013140 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | -0.014831 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.016549 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008270 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009225 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.016952 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.019211 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | 0.010463 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.012051 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007401 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008651 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.010591 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.012776 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | -0.009329 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.011392 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017344 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.019452 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025035 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029040 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007251 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.013335 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011174 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013573 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014621 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.017726 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.012565 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.016014 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023788 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009937 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.007939 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010205 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018068 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.021756 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.010913 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.011216 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.007246 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.008028 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.010994 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.011966 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007653 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008554 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007892 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009294 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.016016 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023791 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009939 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010530 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.016382 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | -0.014833 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | 0.016552 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008271 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009226 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.016954 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.019213 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | 0.010465 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | -0.012052 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007403 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008652 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018070 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | -0.021759 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.032905 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.015089 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016493 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007504 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.022710 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | -0.008052 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.011713 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.007940 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010207 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.010593 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.012778 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | -0.009331 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | 0.011393 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015222 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.021534 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.008604 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008331 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.013142 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012567 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029237 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017347 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | -0.019455 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029044 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.013337 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013575 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.017729 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.020941 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025038 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011235 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007252 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011175 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011051 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.196717
Printed all double excitations greater than 0.007218
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= 0.297895
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294642 8.017608
2 0.297978 8.108388
Converged root to diff. -0.000082 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.969724928394314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1615 %
Double Excitation Contribution (+/-): 0.6920 % / 2.1465 %
||T1||/||T2|| : 5.8506
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 | 28 | | 0.576868 |
| 2 3 | 2 1 | 29 | | -0.343285 |
| 3 2 | 1 1 | 13 | | 0.576868 |
| 3 2 | 2 1 | 14 | | -0.343285 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034014 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197141
Printed all double excitations greater than 0.033696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0444 %
Double Excitation Contribution (+/-): 0.7254 % / 2.2302 %
||T1||/||T2|| : 5.7301
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 | 28 | | -0.586489 |
| 2 3 | 2 1 | 29 | | 0.335598 |
| 3 2 | 1 1 | 13 | | 0.586489 |
| 3 2 | 2 1 | 14 | | -0.335598 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035021 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.035021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197022
Printed all double excitations greater than 0.034384
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294642
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294639 8.017540
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.973063495727303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1647 %
Double Excitation Contribution (+/-): 0.6911 % / 2.1442 %
||T1||/||T2|| : 5.8541
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 | 28 | | 0.576885 |
| 2 3 | 2 1 | 29 | | -0.343282 |
| 3 2 | 1 1 | 13 | | 0.576885 |
| 3 2 | 2 1 | 14 | | -0.343282 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.033983 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.033983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.197144
Printed all double excitations greater than 0.033677
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9809916788
Total MP2 energy: -107.2619426109
Total CC2 energy: -107.2663645499
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2141440 | 5.82715 | 46999.167 | 91.84 |
| ^1A1 | 2 | 0.2657797 | 7.23223 | 58331.895 | 92.25 |
| ^1A1 | 3 | 0.2711110 | 7.37731 | 59501.984 | 91.03 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2130688 | 5.79790 | 46763.188 | 96.77 |
| ^3A1 | 2 | 0.2612256 | 7.10831 | 57332.384 | 97.34 |
| ^3A1 | 3 | 0.2646205 | 7.20069 | 58077.492 | 97.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2017726 | 5.49051 | 44283.969 | 91.68 |
| ^1B1 | 2 | 0.2790802 | 7.59416 | 61251.029 | 92.00 |
| ^1B1 | 3 | 0.2846380 | 7.74539 | 62470.820 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2012980 | 5.47760 | 44179.795 | 96.96 |
| ^3B1 | 2 | 0.2781067 | 7.56767 | 61037.364 | 96.94 |
| ^3B1 | 3 | 0.2820941 | 7.67617 | 61912.495 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2017726 | 5.49051 | 44283.969 | 91.68 |
| ^1B2 | 2 | 0.2790802 | 7.59416 | 61251.029 | 92.00 |
| ^1B2 | 3 | 0.2846380 | 7.74539 | 62470.820 | 92.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2012980 | 5.47760 | 44179.795 | 96.96 |
| ^3B2 | 2 | 0.2781067 | 7.56767 | 61037.364 | 96.94 |
| ^3B2 | 3 | 0.2820941 | 7.67617 | 61912.495 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2657793 | 7.23222 | 58331.822 | 91.82 |
| ^1A2 | 2 | 0.2670667 | 7.26726 | 58614.373 | 92.10 |
| ^1A2 | 3 | 0.3416095 | 9.29567 | 74974.629 | 91.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2646228 | 7.20075 | 58078.002 | 97.19 |
| ^3A2 | 2 | 0.2667833 | 7.25954 | 58552.170 | 97.05 |
| ^3A2 | 3 | 0.3410481 | 9.28039 | 74851.415 | 96.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0522205843
2 ^1A1 -107.0005848799
3 ^1A1 -106.9952535603
1 ^3A1 -107.0532957848
2 ^3A1 -107.0051389857
3 ^3A1 -107.0017440245
1 ^1B1 -107.0645919373
2 ^1B1 -106.9872843260
3 ^1B1 -106.9817265468
1 ^3B1 -107.0650665904
2 ^3B1 -106.9882578543
3 ^3B1 -106.9842704651
1 ^1B2 -107.0645919373
2 ^1B2 -106.9872843260
3 ^1B2 -106.9817265468
1 ^3B2 -107.0650665904
2 ^3B2 -106.9882578543
3 ^3B2 -106.9842704651
1 ^1A2 -107.0005852110
2 ^1A2 -106.9992978152
3 ^1A2 -106.9247550035
1 ^3A2 -107.0017417008
2 ^3A2 -106.9995812317
3 ^3A2 -106.9253164065
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2663645499
Total CCSD energy: -107.2588192329
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2548630 | 6.93517 | 55935.955 | 95.30 |
| ^1A1 | 2 | 0.2979069 | 8.10646 | 65383.005 | 95.21 |
| ^1A1 | 3 | 0.3140154 | 8.54479 | 68918.421 | 95.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2519614 | 6.85622 | 55299.127 | 98.36 |
| ^3A1 | 2 | 0.2893555 | 7.87376 | 63506.180 | 98.57 |
| ^3A1 | 3 | 0.2948179 | 8.02240 | 64705.056 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2380388 | 6.47736 | 52243.469 | 95.09 |
| ^1B1 | 2 | 0.3157859 | 8.59297 | 69306.989 | 95.32 |
| ^1B1 | 3 | 0.3189142 | 8.67810 | 69993.577 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2355709 | 6.41021 | 51701.843 | 98.38 |
| ^3B1 | 2 | 0.3133738 | 8.52733 | 68777.595 | 98.43 |
| ^3B1 | 3 | 0.3149123 | 8.56920 | 69115.264 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2380388 | 6.47736 | 52243.469 | 95.09 |
| ^1B2 | 2 | 0.3157859 | 8.59297 | 69306.989 | 95.32 |
| ^1B2 | 3 | 0.3189142 | 8.67810 | 69993.577 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2355709 | 6.41021 | 51701.843 | 98.38 |
| ^3B2 | 2 | 0.3133738 | 8.52733 | 68777.595 | 98.43 |
| ^3B2 | 3 | 0.3149123 | 8.56920 | 69115.264 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2979063 | 8.10644 | 65382.882 | 95.03 |
| ^1A2 | 2 | 0.2991878 | 8.14131 | 65664.127 | 95.26 |
| ^1A2 | 3 | 0.3796712 | 10.33138 | 83328.197 | 95.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2948188 | 8.02243 | 64705.241 | 98.49 |
| ^3A2 | 2 | 0.2987545 | 8.12952 | 65569.036 | 98.41 |
| ^3A2 | 3 | 0.3786058 | 10.30239 | 83094.368 | 98.39 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0039562682
2 ^1A1 -106.9609123373
3 ^1A1 -106.9448038007
1 ^3A1 -107.0068578669
2 ^3A1 -106.9694637814
3 ^3A1 -106.9640013020
1 ^1B1 -107.0207804705
2 ^1B1 -106.9430333547
3 ^1B1 -106.9399050260
1 ^3B1 -107.0232483016
2 ^3B1 -106.9454454488
3 ^3B1 -106.9439069154
1 ^1B2 -107.0207804705
2 ^1B2 -106.9430333547
3 ^1B2 -106.9399050260
1 ^3B2 -107.0232483016
2 ^3B2 -106.9454454488
3 ^3B2 -106.9439069154
1 ^1A2 -106.9609128999
2 ^1A2 -106.9596314518
3 ^1A2 -106.8791480273
1 ^3A2 -106.9640004583
2 ^3A2 -106.9600647209
3 ^3A2 -106.8802134316
Total SCF energy: -106.9809916788
Total RSTAR energy: -107.2588192329
Total CC3 energy: -107.2677026966
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2505244 | 6.81712 | 54983.752 | 90.90 |
| ^1A1 | 2 | 0.2968419 | 8.07748 | 65149.274 | 91.74 |
| ^1A1 | 3 | 0.3093073 | 8.41668 | 67885.101 | 90.09 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2485008 | 6.76205 | 54539.616 | 96.45 |
| ^3A1 | 2 | 0.2900581 | 7.89288 | 63660.389 | 97.33 |
| ^3A1 | 3 | 0.2946357 | 8.01745 | 64665.071 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2353616 | 6.40452 | 51655.903 | 90.99 |
| ^1B1 | 2 | 0.3132070 | 8.52280 | 68740.986 | 91.31 |
| ^1B1 | 3 | 0.3180158 | 8.65365 | 69796.396 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2337833 | 6.36157 | 51309.496 | 96.78 |
| ^3B1 | 2 | 0.3115212 | 8.47692 | 68370.990 | 96.82 |
| ^3B1 | 3 | 0.3146155 | 8.56112 | 69050.119 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2353616 | 6.40452 | 51655.903 | 90.99 |
| ^1B2 | 2 | 0.3132070 | 8.52280 | 68740.986 | 91.31 |
| ^1B2 | 3 | 0.3180158 | 8.65365 | 69796.396 | 91.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2337833 | 6.36157 | 51309.496 | 96.78 |
| ^3B2 | 2 | 0.3115212 | 8.47692 | 68370.990 | 96.82 |
| ^3B2 | 3 | 0.3146155 | 8.56112 | 69050.119 | 96.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2968434 | 8.07752 | 65149.589 | 91.33 |
| ^1A2 | 2 | 0.2982143 | 8.11482 | 65450.465 | 91.53 |
| ^1A2 | 3 | 0.3780737 | 10.28791 | 82977.583 | 91.11 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2946392 | 8.01754 | 64665.829 | 97.16 |
| ^3A2 | 2 | 0.2979778 | 8.10839 | 65398.560 | 97.04 |
| ^3A2 | 3 | 0.3772840 | 10.26642 | 82804.269 | 96.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0171782867
2 ^1A1 -106.9708607586
3 ^1A1 -106.9583954168
1 ^3A1 -107.0192019177
2 ^3A1 -106.9776446210
3 ^3A1 -106.9730669508
1 ^1B1 -107.0323410847
2 ^1B1 -106.9544957163
3 ^1B1 -106.9496869132
1 ^3B1 -107.0339194294
2 ^3B1 -106.9561815418
3 ^3B1 -106.9530872001
1 ^1B2 -107.0323410847
2 ^1B2 -106.9544957163
3 ^1B2 -106.9496869132
1 ^3B2 -107.0339194294
2 ^3B2 -106.9561815418
3 ^3B2 -106.9530872001
1 ^1A2 -106.9708593260
2 ^1A2 -106.9694884342
3 ^1A2 -106.8896290083
1 ^3A2 -106.9730634957
2 ^3A2 -106.9697249284
3 ^3A2 -106.8904186831
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6472.248 808.008
Date and time (Linux) : Wed Oct 9 17:28:07 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 47 minutes 54 seconds
Total wall time used in DALTON: 13 minutes 28 seconds
Date and time (Linux) : Wed Oct 9 17:28:07 2019
Host name : nazare087.cluster
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