! 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   -3.8080848255   1.8951819495  -1.2630273256
S   -0.3595931844   1.3988732262  -0.7758387457
O   -5.2021200618   2.0883732489  -0.8709053271
O   -2.9921342845   3.0728799766  -1.5250989276
O   -0.8027116854   1.3620378311  -2.1493255484
O    0.2370831431   2.5963779464  -0.2228794623
O   -0.6059920812  -1.4767809270  -1.1746304025
O    5.2504455512  -3.7872845135   1.3782896219
O    4.6558281986   0.8174514340   1.3399882199
N   -1.1883326248   0.3429011481   1.4309546653
N    0.7687806862   0.2127313820  -0.5412628296
N    1.4271406669  -2.0044214280  -0.3408700416
N    3.3344176239  -2.8972576232   0.5167218383
N    3.0355662979  -0.5593377325   0.5103439794
C   -3.0478017612   1.0006390222   0.0978503528
C   -3.8058830618   0.7765158429  -2.6582809789
C   -1.6849768384   0.8662069901   0.3351630601
C   -3.9084488390   0.4992993227   1.0677102382
C   -4.3905958988  -0.5791934743  -2.3206372855
C   -3.3872360957  -0.0883664292   2.2051633243
C   -2.0123445761  -0.1256467093   2.3556240170
C    0.4577145430  -1.1105822346  -0.7237181858
C    2.6533427688  -1.7984977712   0.2551568646
C    4.5199796478  -2.7281097624   1.0852661836
C    4.2285061777  -0.4022442307   1.0755006847
C    5.0411799260  -1.4766498153   1.3952310567
C    4.7371026608  -5.0826812941   1.0792759683
C    3.8286098594   1.9282545929   1.0018665551
H   -2.7859040667   0.7011406397  -3.0228533592
H   -4.4014539522   1.3010414116  -3.4101624899
H   -4.9794601023   0.5694907202   0.9407387830
H   -4.4509469250  -1.1631968489  -3.2383642404
H   -5.3961468968  -0.5093562936  -1.9089853731
H   -3.7579701601  -1.1332710543  -1.6277592846
H   -4.0371757338  -0.4930672059   2.9671169990
H    1.6360784270   0.4315755205  -0.0307972667
H   -1.5572526928  -0.5471995854   3.2424435560
H    1.1827767316  -2.9743788030  -0.4931419315
H    6.0108822084  -1.3511200620   1.8542941578
H    4.5658073356  -5.2125789121   0.0106200973
H    3.8115245378  -5.2848266456   1.6184816663
H    5.5014334312  -5.7827288385   1.4064115468
H    2.8872997207   1.9139913845   1.5530807453
H    3.6328797584   1.9752849655  -0.0700634812
H    4.3896424803   2.8119295901   1.2938410702
*