! 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   -1.1206805445   1.2314270844  -1.1659639095
O   -3.0893566510  -1.0820627256   1.0623420315
N   -1.8118656233  -0.2231497778  -0.6376198218
C    0.9545988173  -1.0634141483   0.9851134912
C    0.3595633880  -2.2430154037   0.2139552651
C    2.3193039559  -0.6180181580   0.4715216294
C   -0.0963710605  -1.9505935473  -1.2182631553
C    2.8662367475   0.5891058872   1.2247084489
C   -1.5308268882  -1.4574558720  -1.3488451152
C    4.2993385055   0.9644300845   0.8575094356
C    4.4829525370   1.3880915498  -0.5927077038
C   -2.5343898501  -0.1311424679   0.5256055209
C   -2.5126432176   1.2546350645   0.9740764688
C   -1.7994316470   2.0589817061   0.1714602817
H    1.0550950821  -1.3558721567   2.0350971683
H    0.2703797887  -0.2100199773   0.9830101162
H   -0.4821730195  -2.6579076098   0.7762958264
H    1.1123320065  -3.0365089886   0.1841034498
H    2.2587326026  -0.3863637492  -0.5957823685
H    3.0244861424  -1.4527401067   0.5607803934
H   -0.0455988966  -2.8687194306  -1.8094756016
H    0.5863864228  -1.2522594002  -1.7118531693
H    2.8218642368   0.3881820783   2.3003379408
H    2.2092900582   1.4491479340   1.0508077023
H   -2.2213765642  -2.2012253498  -0.9512674861
H   -1.7869879942  -1.3207661023  -2.4019949399
H    4.6276186951   1.7789173927   1.5096401126
H    4.9608434038   0.1198065592   1.0760847991
H    3.8235240410   2.2201889297  -0.8495212372
H    5.5075385998   1.7139905233  -0.7798028513
H    4.2730684795   0.5754050774  -1.2897087576
H   -3.0235852635   1.5776758081   1.8681476160
H   -1.6305188816   3.1201686342   0.2807027214
*