! 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    1.3253963870  -2.8316686621   0.0415890795
O    1.7940359274  -3.7698066587  -0.9538329510
O    0.7635114923  -3.3140365993   1.2892907584
O    0.9909443464   1.8727595548  -1.0491482177
O    2.9442114095   0.8173848861  -1.2382687780
O    0.9142808080  -1.5757229179  -2.7030851404
O   -2.5062289425   0.2060809835   2.2289386387
O   -3.5074106706   3.2391855723  -1.1379943228
N    0.1081128625  -1.8809663570  -0.5881723812
N   -0.8728967284  -0.3673900416  -2.0412399067
N   -1.7205669700  -0.1272990646   0.1097869509
N   -2.2187138943   1.4142890076  -1.6031270784
C    2.6551953273  -1.6676713977   0.4027001466
C    2.1681600488  -0.5659994691   1.2933499460
C    1.7320689571   0.6785700816   0.8139423831
C    2.0449667816  -0.8362228546   2.6531649395
C    1.1459666702   1.5909035745   1.6900397827
C    1.4950852091   0.0906091294   3.5242180395
C    1.0266448438   1.3010101905   3.0386136138
C    1.9659898371   1.1064484483  -0.5929975832
C    0.1173891668  -1.3057742949  -1.8340798484
C   -1.6417034770   0.3262734221  -1.1290151081
C   -2.4113012191   0.6077135356   0.9759235458
C   -2.9121204741   2.1325946184  -0.7323905367
C   -3.0397944397   1.7851716186   0.6081191705
C    1.1334723531   2.4101930206  -2.3645732634
C   -1.9103130461  -1.0317056452   2.6059867881
C   -3.3740520276   3.6328191010  -2.4999154502
H    3.0580763060  -1.3414738074  -0.5528506375
H    3.4197829138  -2.2748567078   0.8931367797
H    2.3867366917  -1.7881325678   3.0377844822
H   -0.5917041001  -1.5184671744   0.0762227211
H    0.7991147481   2.5472176009   1.3236369320
H    1.4199762871  -0.1417075110   4.5781525638
H    0.5801546021   2.0245788096   3.7071119140
H   -0.8798285430   0.0193376062  -2.9759444905
H   -3.5997560764   2.3853491056   1.3103929450
H    0.1796605646   2.8714181285  -2.6033152349
H    1.9173837503   3.1673780581  -2.3921200028
H    1.3570287782   1.6375923324  -3.1001985733
H   -0.8299585663  -1.0244259319   2.4641985493
H   -2.1205541670  -1.1488820854   3.6659441948
H   -2.3471809501  -1.8706064607   2.0629088041
H   -3.7792409278   2.8840808924  -3.1804708879
H   -3.9460851150   4.5518737860  -2.5970981383
H   -2.3342549883   3.8302496557  -2.7629240139
*