! 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    1.8341310444  -1.0312788924   1.4976744051
O    1.8563167434   0.1018213541   2.3912818328
O    2.3258090272  -2.3105401532   1.9483992727
O    1.7099517946   2.5195533336  -1.5885449400
O    0.6386149369   1.6123745931   0.1559776890
O    0.6648970931  -2.8517754685  -0.4672281564
O   -2.9642911389   1.6463137897   2.0244873586
O   -5.4101201116  -0.0594492902  -1.5284212132
N    3.6846067145  -1.3235095975  -0.5324835340
N    0.2585344162  -1.1768606273   1.0103399497
N    4.1616162515  -0.7443010259  -1.6246968477
N   -1.3783105676  -1.8929826077  -0.4735235081
N   -2.1481497991  -0.1118039843   0.8107825476
N   -3.3959072856  -0.9877073919  -0.9896038884
C    2.6841848711  -0.6043863498   0.0071915130
C    2.5073123752   0.5158496118  -0.7949429367
C    3.4681912081   0.3593154536  -1.8006304868
C    4.2823270035  -2.5770206851  -0.1088287295
C    1.5194131145   1.5893551103  -0.6675349951
C   -0.0979778119  -2.0338044552  -0.0002479196
C    0.8042645333   3.6348991660  -1.6288840015
C   -2.3449111023  -0.9486838874  -0.1924668124
C    1.1576028907   4.6972722021  -0.6145126305
C   -3.1019689435   0.7877579824   1.0329329086
C   -4.3370582689  -0.0836733673  -0.7592659180
C   -4.2498770441   0.8561063799   0.2604907614
C   -1.8076415038   1.5754693634   2.8548465963
C   -5.5105379409  -0.9935378758  -2.5990957440
H    3.6715822809   1.0043162473  -2.6405550047
H   -0.4072501484  -0.4351099365   1.2688666815
H    5.0434564792  -2.8189454354  -0.8427425401
H    3.5421085830  -3.3706167611  -0.0860550834
H    4.7503876442  -2.4766108238   0.8662843963
H   -0.2222990880   3.2882422852  -1.5008214494
H    0.9012702279   4.0242696281  -2.6409465676
H    1.0479000506   4.3453345368   0.4105935814
H    2.1773220009   5.0572617143  -0.7530817642
H    0.4854531431   5.5461995102  -0.7462721607
H   -5.0234242206   1.5882448281   0.4409194720
H   -1.7234662133   0.6066004000   3.3483925565
H   -0.8963734168   1.7871588682   2.2957113607
H   -1.9433629590   2.3443113485   3.6110116631
H   -4.7015399443  -0.8706605913  -3.3195238077
H   -5.5177826311  -2.0225881980  -2.2397974347
H   -6.4578662477  -0.7792109880  -3.0869850783
H   -1.6107300067  -2.5211561650  -1.2319018699
*