! 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   -0.9242655838   2.1109151704  -0.7519880079
O   -2.8679277562  -0.8430507575   0.6930587858
O   -0.9634219749   3.1812795874   0.2169665252
O   -0.5354213503   2.3523497477  -2.1187610919
O   -0.0766655219  -0.6276715644  -1.5749608151
O    2.8715403347   2.2170953539   3.1897668934
O    5.3923104020  -1.5795010096   2.3098747672
N   -2.4040897363   1.4049364916  -0.7558577167
N    0.1374212762   1.0305980329  -0.0419814165
N    1.5797431401  -0.7911194662  -0.0527498082
N    2.1994954923   0.7394919728   1.5829424428
N    3.4763229217  -1.1918433656   1.1328928175
C   -2.4175461299  -2.8764140628  -0.3940108726
C   -2.9556096651  -3.7729511184   0.7020902541
C   -1.5314147967  -3.3809811906   0.7196145175
C   -2.8022956807  -1.4508052515  -0.3642574937
C   -3.1050382936  -0.7714880488  -1.6509868280
C   -2.8788321529   0.6038288757  -1.8202135253
C   -3.6294530695  -1.4979659594  -2.7178301377
C   -3.1591204296   1.2088988014  -3.0370125784
C   -3.9099282892  -0.8918821146  -3.9308530574
C   -3.6619644913   0.4623011191  -4.0909117103
C    0.5056389441  -0.1492517373  -0.6261562510
C    2.4505745607  -0.3849364223   0.9347548471
C    3.0731413674   1.0992749875   2.5181350302
C    4.3385127926  -0.8217316254   2.0685695504
C    4.1933262796   0.3416293904   2.8159770399
C    1.7269756098   3.0104814789   2.8860578821
C    5.5758666897  -2.7672854724   1.5450186388
H   -2.2700582716  -3.3287696789  -1.3642426948
H   -3.6231077998  -3.3181990869   1.4229808661
H   -3.2181445024  -4.7814427914   0.4114256119
H   -0.7875189603  -4.1144802929   0.4387143365
H   -1.2057370374  -2.6586540560   1.4569843574
H   -3.8365074727  -2.5533014217  -2.6003589683
H   -3.0040475941   2.2718924114  -3.1564190614
H   -2.6795533185   1.0732952928   0.1668791549
H   -4.3211985700  -1.4743637687  -4.7441003737
H   -3.8769038571   0.9485127670  -5.0331533834
H    1.8243381899  -1.6648155795  -0.4999908489
H    4.9049705563   0.6353157340   3.5737727819
H    0.7988223557   2.4657309348   3.0621579156
H    1.7523689293   3.3798666685   1.8600933941
H    1.7701893428   3.8587705996   3.5640503686
H    4.7616869081  -3.4759958712   1.6975279018
H    6.5033975159  -3.2062659782   1.9034515945
H    5.6696386503  -2.5527016622   0.4802812815
H    0.6942695064   1.3641454051   0.7552800421
*