! 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    2.1319588462   0.0299712715  -1.4474219925
O    2.2442219385   1.4716799613  -1.3278809458
O    2.5449971991  -0.6272507905  -2.6672573296
O    3.1068443379   2.1666059479   1.7827626185
O    1.1002593998   1.2274582834   1.4684090504
O   -5.4768350097  -0.4215100911   0.6559443306
O    0.6694086362  -2.5400569997  -1.2968271480
N    0.5234972461  -0.2755098597  -1.1704388305
N   -1.3179519536  -1.6229184569  -0.7483064394
N   -1.8415747884   0.6227533952  -0.4939756383
N   -3.4133311977  -1.0736759943  -0.0615036488
N   -4.0173079048   1.1876454398   0.2371933562
N   -2.4621265745   2.8024875979  -0.2087508414
C    2.9906338811  -0.7189394160  -0.0889496645
C    3.0682975121  -0.0674227796   1.1422146045
C    3.6522816408  -1.9164932135  -0.3097529509
C    3.8277213050  -0.6409373003   2.1523372932
C    4.3859475864  -2.4885965925   0.7185366241
C    4.4733198933  -1.8518246878   1.9449558995
C    2.3023903044   1.1772822374   1.4568130437
C    0.0146578854  -1.5420035323  -1.0940302417
C   -2.2165124441  -0.6388241599  -0.4243610301
C   -2.7832775381   1.5164510547  -0.1520509644
C   -4.2625887639  -0.1064129687   0.2601789268
C   -5.8841130976  -1.7978155133   0.7070899745
C    2.5029879006   3.4060576213   2.1642308332
C   -6.3059348356  -2.3204522758  -0.6453789192
C   -1.1691797285   3.2978881191  -0.6148281880
H    3.6079673969  -2.4034951335  -1.2728934394
H   -0.0965537379   0.5062217350  -0.9032199068
H    3.9044931746  -0.1515332304   3.1142743206
H    4.8943356087  -3.4281713651   0.5519774650
H    5.0504130994  -2.2922294348   2.7467036856
H   -5.0939714000  -2.4103405241   1.1416864261
H   -6.7271380897  -1.7996619735   1.3965594307
H   -3.1789244992   3.4607986948   0.0491995665
H    1.8748459153   3.2884889202   3.0468374665
H    3.3250392908   4.0780728646   2.3921642504
H    1.9129597676   3.8238014831   1.3486593802
H   -6.6912515657  -3.3342841203  -0.5284090661
H   -7.1010933713  -1.7118454002  -1.0772094604
H   -5.4749372263  -2.3607680474  -1.3487104369
H   -1.1919685274   4.3825301206  -0.5587593848
H   -0.9280290239   3.0184592762  -1.6410980661
H   -0.3750605590   2.9413524170   0.0408881788
H   -1.6737327933  -2.5679026716  -0.6828519927
*