! 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    2.2402084437  -1.5180813388  -0.6822804168
O    2.6403646680  -0.3326697964  -1.4209241048
O    2.9022092273  -2.7791919642  -0.9308777659
O    3.7260983067   1.3312938366   0.8136763795
O    2.4968122988   2.8017453827  -0.3226916245
O    0.1932282624  -3.5924368687   0.0911810813
O   -5.1077249947   0.5152585006   0.4826005598
O   -1.4349130997   2.1578565557  -1.8250874238
N    0.6078865575  -1.6392317943  -1.0094271621
N   -1.5359697207  -2.1998067444  -0.3156322634
N   -3.3297216289  -0.8524059988   0.0621079268
N   -1.4676117475  -0.0168456314  -1.1194882471
C    2.3013259005  -1.1681546648   1.0864058009
C    1.3027928801  -0.1123990602   1.4566275894
C    1.3972914368   1.2387699750   1.0876514017
C    0.1515506620  -0.5411846349   2.1126012276
C    0.3302938777   2.0967930666   1.3452839611
C   -0.8924742653   0.3267073933   2.3925540781
C   -0.8084984543   1.6505034779   1.9950076839
C    2.5810313061   1.8627931577   0.4299251811
C   -0.2068003272  -2.5521992923  -0.3828043416
C   -2.1300087776  -0.9624517628  -0.4758293142
C   -3.9086473727   0.3355293084  -0.0404066826
C   -2.0554659981   1.1729412101  -1.2060557377
C   -3.3086810417   1.4188184117  -0.6703596365
C    4.9176295170   1.8218396174   0.1990558827
C   -5.7369599636  -0.5732891385   1.1523438225
C   -0.1955374785   1.9000019720  -2.4790268149
H    3.3405980769  -0.9146723917   1.2929202259
H    2.0851564097  -2.1085551835   1.5936500247
H    0.0702201533  -1.5785690641   2.4133907707
H    0.1458190464  -0.7712849509  -1.3223927947
H    0.3989653742   3.1343348853   1.0473995884
H   -1.7682868894  -0.0374425213   2.9129329094
H   -1.6202487838   2.3368717494   2.1939689209
H   -2.1171805048  -2.8842252472   0.1507760300
H   -3.7873888923   2.3844654498  -0.7433804206
H    5.7270560093   1.2129609948   0.5916793338
H    4.8811538838   1.7163553240  -0.8848943107
H    5.0957193941   2.8656633672   0.4571132391
H   -5.9085546776  -1.4162966466   0.4827968196
H   -5.1551009089  -0.9101144963   2.0107206485
H   -6.6939312896  -0.1907120264   1.4976436662
H    0.1146007061   2.8498381339  -2.9062411365
H    0.5738149434   1.5627321786  -1.7870863799
H   -0.3130354750   1.1697751327  -3.2806447287
*