! 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   -2.1086708425   0.3413541517   1.1116318029
O   -1.0260780882   0.2974345857  -2.4960420350
N   -1.8256763671  -0.2996642601  -0.4308087231
C    1.1778170834  -1.2568412586   0.4287973878
C    0.4811474393  -2.3788121396  -0.3358952942
C    2.6260394625  -1.0624909870  -0.0034731254
C   -0.9822716333  -2.6126581834   0.0424697796
C    3.3488615174   0.0633796918   0.7316979921
C   -1.9943623757  -1.7220543827  -0.6674071766
C    2.7790699632   1.4527774240   0.4640500612
C    3.5955535242   2.5592853510   1.1144106097
C   -1.3072256832   0.5904386367  -1.3408999006
C   -1.1674611097   1.8862866763  -0.6906995901
C   -1.5487093156   1.8762934329   0.5957797588
H    1.1455354533  -1.4787237528   1.5013834670
H    0.6377857393  -0.3178562958   0.3019110326
H    1.0345205430  -3.3057525097  -0.1581856456
H    0.5528367625  -2.1918037468  -1.4125430459
H    2.6575673754  -0.8650208330  -1.0808822629
H    3.1742138363  -1.9983598569   0.1470173898
H   -1.1068188283  -2.5381255194   1.1278578969
H   -1.2638744472  -3.6372397833  -0.2138901683
H    4.4042822284   0.0542561854   0.4401814493
H    3.3336106992  -0.1346022745   1.8095130867
H   -3.0088389393  -2.0079029199  -0.3813027680
H   -1.9225218493  -1.8595016770  -1.7459769787
H    2.7314195719   1.6206682891  -0.6168835891
H    1.7474464750   1.5134663297   0.8214658040
H    3.1711961092   3.5434955359   0.9090761452
H    3.6349295059   2.4408282863   2.1993854371
H    4.6244979054   2.5636075295   0.7485841752
H   -0.7830041452   2.7513445650  -1.2095121322
H   -1.5434540510   2.7008812135   1.2937735709
*