! 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   -0.8644068828   1.2905492185   0.3961575602
O   -3.5895711064  -0.6448445505  -1.3283763131
N   -1.7939150550  -0.0539812697  -0.0440011515
C    1.6689424560  -1.4118756245   0.1591190410
C    0.6733423812  -1.6061370853  -0.9785541689
C    2.9807821216  -0.7976054154  -0.3142531479
C   -0.6625780661  -2.2122357117  -0.5625677717
C    4.0247047134  -0.6165103448   0.7850300473
C   -1.4703363486  -1.3887615712   0.4329617781
C    3.6070342217   0.2897542965   1.9419798563
C    3.2360019362   1.7033869583   1.5176213753
C   -2.8264301002   0.2160678356  -0.9061083024
C   -2.8341979366   1.6439524091  -1.1885464212
C   -1.8498949565   2.3104303860  -0.5652494520
H    1.8673495925  -2.3768808344   0.6392138817
H    1.2337765682  -0.7774460580   0.9374943760
H    1.1213223925  -2.2601828373  -1.7326374494
H    0.5050991563  -0.6504794587  -1.4858526046
H    2.7746926014   0.1641603161  -0.7952972105
H    3.4080645077  -1.4320888379  -1.0974427759
H   -0.4985196885  -3.1938972767  -0.1080456314
H   -1.2741843778  -2.3862258213  -1.4509476094
H    4.9387005278  -0.2141696418   0.3359425729
H    4.2953252470  -1.5988803220   1.1857029666
H   -0.9486487570  -1.2921952861   1.3858190466
H   -2.4112939061  -1.8934829009   0.6542779863
H    2.7722691882  -0.1572245710   2.4893418321
H    4.4333655307   0.3378311020   2.6567199854
H    3.0169306174   2.3305626033   2.3833318973
H    4.0489520454   2.1798630743   0.9649108389
H    2.3522523082   1.7227257118   0.8770680994
H   -3.5675177816   2.0977819954  -1.8380245488
H   -1.6327149279   3.3680594469  -0.6086078886
*