! 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   -1.6134511920   1.9249640980   0.4078948254
O   -4.1320981180  -1.0398326594  -0.3462902781
O   -2.3643669243   1.9841001694   1.6382389509
O   -1.1172542930   3.1429641355  -0.1921884050
O   -1.2387455612  -0.9408115422   1.1620721568
O    3.7210192041   2.8625024145   0.6771979357
O    5.5059135318  -1.2435143745   1.9000765450
N   -2.5599765999   1.0910281367  -0.6400025140
N   -0.2334917532   1.0134083461   0.5784502967
N    1.0159244065  -0.8233472842   1.2413014574
N    2.3622134050   1.0444073399   0.9228827951
N    3.2578993512  -1.0397369400   1.5631440991
C   -3.2019055079  -3.1226052496  -0.8967870311
C   -4.4429256152  -3.9145809622  -0.5493269977
C   -3.4103195468  -3.7048533146   0.4846585946
C   -3.3210257939  -1.6575091984  -1.0217533637
C   -2.4223144631  -0.9428267402  -1.9658602844
C   -2.0569549786   0.4011727884  -1.7533336717
C   -1.9401562020  -1.5914433198  -3.1029549389
C   -1.1995544573   1.0354074366  -2.6458224017
C   -1.1017993414  -0.9521903299  -3.9982575947
C   -0.7216403405   0.3590635838  -3.7555611194
C   -0.2309149833  -0.2855700104   1.0127878681
C    2.2631199362  -0.2361980637   1.2372035340
C    3.5770858307   1.5823304879   0.9628612672
C    4.4658239109  -0.4942857866   1.5859340900
C    4.7002864757   0.8455790493   1.2967497673
C    2.5654330478   3.6331087441   0.3564908398
C    5.2994684840  -2.6212063413   2.1978719378
H   -2.4625346400  -3.6188463350  -1.5085121948
H   -5.3702503646  -3.3619046089  -0.4686118637
H   -4.5320055320  -4.8895189008  -1.0097805278
H   -2.7641479812  -4.5302861262   0.7519814015
H   -3.6138581570  -3.0058963759   1.2850782169
H   -2.2376448270  -2.6112391240  -3.3061125371
H   -0.9229665947   2.0693451137  -2.4937309214
H   -3.3348628713   0.6117887992  -0.1786212385
H   -0.7494639592  -1.4736961990  -4.8776002724
H   -0.0627081267   0.8713868609  -4.4439405615
H    1.0048821809  -1.7973526123   1.5147960387
H    5.6882951405   1.2809613954   1.3308885091
H    2.9254638469   4.6432962280   0.1804107916
H    1.8520882348   3.6536706140   1.1812568497
H    2.0781469209   3.2715544971  -0.5498588406
H    4.8889763830  -3.1611518486   1.3443208145
H    4.6427910026  -2.7556161878   3.0574512392
H    6.2827075948  -3.0202921518   2.4334072276
H    0.6768647681   1.4920626244   0.5173021279
*