! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
S   -1.4536012664   1.2078748796  -0.6769614561
F   -4.1203058969   1.6398774366   0.4194647948
F   -5.1044418107   0.3984290181   1.8638864537
F   -3.3201626666   1.4564711807   2.4120578943
O   -1.2731745015   2.2055554173   0.3577948882
O   -2.2978687984   1.4599564916  -1.8192647786
O   -0.3868166211  -0.3566958283  -3.0722847238
O    5.7966545010  -1.7604473841  -0.6767616044
O    3.2234201638   1.1815300831   1.8273939468
N    0.0755579499   0.8397037630  -1.1718338905
N   -1.2592713543  -1.3589320676  -0.2109972730
N    1.6580251196  -0.5463182156  -2.1462335981
N    3.7266740487  -1.1510288337  -1.4188860623
N    2.4298118311   0.3463846594  -0.1432296973
C   -1.9959538022  -0.3267171369   0.1213978984
C   -3.0804097014  -0.3965164215   0.9933665951
C   -3.3686675366  -1.6468351868   1.5259691392
C   -3.9069955163   0.7846392129   1.4195771857
C   -2.5973232875  -2.7392599023   1.1731025634
C    0.3741429488  -0.0467682344  -2.1888842412
C   -1.5469054592  -2.5492763745   0.2950238947
C    2.6411516229  -0.4376754707  -1.1869769358
C    4.6850432325  -1.0699151310  -0.5068485085
C    3.3963850955   0.4163396634   0.7668070551
C    4.5811202002  -0.2875632153   0.6384305448
C    5.9332890047  -2.5741928084  -1.8383021869
C    1.9998458237   1.8992265840   1.9681452796
H    0.8198959697   0.9554590553  -0.4624809342
H   -4.1893907318  -1.7794345366   2.2167216082
H   -2.8087403287  -3.7193455144   1.5748538167
H   -0.9143029140  -3.3722128602  -0.0109687471
H    1.8874561219  -1.1563663699  -2.9200871610
H    5.3695993322  -0.2322059145   1.3746362993
H    5.9136300977  -1.9799426476  -2.7519155742
H    6.9035286929  -3.0547770249  -1.7452301879
H    5.1585478643  -3.3387247591  -1.8907190983
H    1.1451462840   1.2263885669   2.0462549955
H    1.8472437782   2.6033952416   1.1497525508
H    2.0910260809   2.4557137218   2.8970778725
*