! 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    1.8850617830  -0.9102646914  -1.5014992576
O    2.3393587688  -2.1777606060  -2.0203016051
O    1.9466579483   0.2630933805  -2.3394633459
O    2.0943107672   2.6444360657   1.5443172913
O    0.8456264798   1.7488255775  -0.0855309909
O    0.6557863483  -2.7666188978   0.3941120864
O   -2.8278799949   1.8693162828  -2.0196626414
O   -5.5539131439  -0.1536602465   1.1441398097
N    3.6643823469  -1.4032266225   0.5537147946
N    0.3060413202  -1.0305295344  -1.0257994905
N    4.1798036085  -0.8795795982   1.6556233633
N   -1.3897252900  -1.8143231855   0.3515589735
N   -2.0849298998   0.0436365885  -0.8626132754
N   -3.4714569052  -0.9928995252   0.7387974475
C    2.7431767948  -0.5886432096   0.0085025541
C    2.6635349382   0.5376632790   0.8169297717
C    3.5946901889   0.2858425581   1.8306335361
C    4.1307770117  -2.7124363034   0.1354134978
C    1.7668622105   1.6887536992   0.6898563274
C   -0.0885399326  -1.9291827331  -0.0687539584
C    1.2841984175   3.8324733189   1.5785730822
C   -2.3516661602  -0.8720693628   0.0516412953
C    0.0145254188   3.6363657042   2.3736698051
C   -3.0373348360   0.9379580756  -1.1099201315
C   -4.4111329386  -0.0927227779   0.4863145806
C   -4.2533392796   0.9255904632  -0.4465172613
C   -1.5934023639   1.8792492170  -2.7340826486
C   -5.7392096235  -1.1890599269   2.1052204384
H    3.8475882622   0.9028884354   2.6781593959
H   -0.3477738290  -0.2721679104  -1.2703475923
H    4.6552715413  -2.6566552958  -0.8142980245
H    3.3030321248  -3.4099791479   0.0611415397
H    4.8189408693  -3.0543737474   0.9008745520
H    1.0706943020   4.1685583817   0.5625894287
H    1.9211574289   4.5792574373   2.0494295019
H   -0.5066229316   4.5919416566   2.4471379383
H   -0.6638166519   2.9249096901   1.9034718161
H    0.2287226772   3.2976793736   3.3879769510
H   -5.0264586649   1.6536914241  -0.6451937543
H   -1.6719947535   2.7000519541  -3.4422215337
H   -0.7481785438   2.0630616068  -2.0721976619
H   -1.4397683422   0.9518429320  -3.2873014332
H   -5.6991800038  -2.1772530289   1.6461973814
H   -5.0013670371  -1.1355419816   2.9059528964
H   -6.7304404228  -1.0285029117   2.5212646449
H   -1.6581967668  -2.4832620406   1.0614140358
*