! 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    1.9211824713  -0.8893589550  -1.5330861016
O    2.4757571617  -2.0992251541  -2.0929480694
O    1.9732433286   0.3385897311  -2.2911371422
O    1.5953885318   2.3649355115   1.8445526263
O    0.6025798047   1.5896609541  -0.0063158588
O    0.6744080094  -2.9140026743   0.1703289072
O   -2.7986677013   1.8589765957  -1.9814701728
O   -5.3409661061  -0.0743914133   1.3835317840
N    3.6176891365  -1.3959593183   0.5856211851
N    0.3230619669  -1.1179024490  -1.1733030559
N    4.0219051726  -0.9233517595   1.7555037829
N   -1.3669177293  -1.9500037775   0.1869608922
N   -2.0690452733  -0.0409960286  -0.9391723803
N   -3.3629048158  -1.0300253869   0.7665377780
C    2.6638800389  -0.6162346047   0.0453442861
C    2.4393911535   0.4299202997   0.9314253159
C    3.3274446261   0.1707858352   1.9817425948
C    4.2204336564  -2.6274672766   0.1027674120
C    1.4515155845   1.5095038855   0.8458964289
C   -0.0710950607  -2.0566365301  -0.2512369542
C    0.6555384681   3.4499246597   1.9515876152
C   -2.3036199162  -0.9563067455  -0.0161758004
C    0.9730144368   4.5878992360   1.0112135076
C   -2.9802539174   0.9175006494  -1.0758079280
C   -4.2639476661  -0.0690216843   0.6205268533
C   -4.1277968996   0.9622210011  -0.3012569067
C   -1.6422159561   1.8134358472  -2.8146461540
C   -5.4949258232  -1.1105437285   2.3498836478
H    3.4770979314   0.7348700279   2.8884988786
H   -0.3378531080  -0.3559440055  -1.3853088402
H    4.7824828148  -2.4565482686  -0.8109089015
H    3.4633113693  -3.3871082829  -0.0628942973
H    4.8991813946  -2.9617465159   0.8799292881
H    0.7404062926   3.7744194747   2.9873351207
H   -0.3590142527   3.0782016918   1.7991089015
H    0.8346315314   4.3149292293  -0.0338751651
H    0.3008059937   5.4192429771   1.2283984303
H    1.9940625994   4.9450641176   1.1481199075
H   -4.8678926849   1.7413076152  -0.4115282125
H   -1.5925023709   0.8869512882  -3.3875886197
H   -1.7449213774   2.6482137350  -3.5030395045
H   -0.7263797766   1.9422190400  -2.2383827137
H   -5.5669242773  -2.0920528265   1.8810529562
H   -4.6771018570  -1.1159363960   3.0705113952
H   -6.4256523252  -0.8920990742   2.8668154936
H   -1.6212279730  -2.6364916557   0.8855333367
*