! 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   -2.2669301436  -1.5657173624  -0.0896244207
O   -1.5625548472   1.0199381213   1.0469251406
O   -2.0092034268  -1.8648193233   1.3053962104
O   -2.9004937365  -2.5655697802  -0.9228040801
O    1.0106213261   2.8290023250   2.8230842300
O   -1.4230562459  -0.6083835682  -2.7785838257
O    3.0058828846  -1.5432276127   1.5893287395
O    5.2096935919   0.1352003414  -1.9477378683
N   -0.7543855714  -1.2156792776  -0.6962194271
N    0.7716976738  -0.4507304071  -2.2726341243
N    3.0209018384  -0.1535613220  -2.1171826499
N    1.8282726325  -1.0021951209  -0.2775914731
N    4.1536672337  -0.7166185683  -0.1234866380
C   -3.1685171768  -0.0622505088  -0.2537416947
C   -2.7143143174   1.1032006488   0.3796191831
C   -4.3435208876  -0.0697599394  -0.9909333592
C   -3.4725953720   2.2637426952   0.2540663098
C   -1.0139430532   2.1842077329   1.6472030036
C   -5.0942326500   1.0875376606  -1.0997553651
C   -4.6514163399   2.2442339880  -0.4759603431
C    0.3104838609   1.7530659667   2.2605985198
C   -0.5423855345  -0.7595566228  -1.9634256177
C    1.9100486439  -0.5407214727  -1.5231355611
C    0.4990150636   3.2813299626   4.0560793262
C    2.9807666549  -1.0777847574   0.3662809788
C    4.1078944299  -0.2600818971  -1.3618306636
C    1.7919163735  -2.0126613749   2.1778057022
C    6.4386674285   0.0696787156  -1.2240293292
H   -4.6719310780  -0.9755115683  -1.4807806105
H   -3.1579350753   3.1870133934   0.7203235345
H    0.0493045323  -1.2780289932  -0.0606607765
H   -1.6996210486   2.5742092947   2.4056974076
H   -0.8436086170   2.9634484576   0.8976080077
H   -6.0119275584   1.0850771536  -1.6707183461
H   -5.2280233133   3.1560787329  -0.5583420965
H    0.1319251927   0.9617488090   3.0019824909
H    0.9468071410   1.3408307671   1.4735660648
H    0.9055674579  -0.1003080833  -3.2130720495
H   -0.4598017834   3.8014040230   3.9594619811
H    0.3713876492   2.4618608115   4.7729972435
H    1.2185753980   3.9867310167   4.4712427600
H    1.0643131261  -1.2091361984   2.2933576334
H    2.0672357575  -2.3796134686   3.1622562193
H    1.3561792207  -2.8280994375   1.6008985157
H    7.1964181517   0.4510092729  -1.9027135805
H    6.6842851288  -0.9546582930  -0.9459041754
H    6.4091786714   0.6908039862  -0.3294490619
*