! 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   -1.7313832134  -0.4744260773  -1.9551732794
S   -3.6710281972   1.3940802623   1.3680818999
O   -2.4129091684  -1.6346879332  -2.4849550620
O   -1.3644801027   0.6041332916  -2.8440541867
O   -1.2279357858   2.7644337914   1.3733930087
O   -1.2528643692  -2.5326479078   0.1007347987
O   -0.2484346276   1.8651015569  -0.4285191148
O    5.1456783778  -1.1279011407   1.8476931701
N   -0.3127323529  -0.9491799811  -1.2330457327
N    0.9208290310  -2.0222550525   0.4212879168
N    2.1772028299  -0.3723504917  -0.6262292387
N    3.0330820032  -1.6213820438   1.1691727497
N    4.3371515994   0.0674064680   0.1610025401
C   -2.7236569586   0.1268968562  -0.6200802028
C   -2.4005178105   1.1426133173   0.2484904388
C   -3.9949428227  -0.4385812514  -0.3761830955
C   -4.6181256527   0.1648927344   0.6742690895
C   -0.2906542874  -1.8776315918  -0.2279623311
C   -1.1735002543   1.9483987316   0.3358553369
C    2.0798429315  -1.3061909751   0.3030188307
C    3.3293431855   0.2999302521  -0.6551850400
C    4.1332563409  -0.9060959472   1.0464819718
C    3.4578672981   1.3661795399  -1.6816672175
C   -0.0964148050   3.6047223549   1.6107487805
C    5.0266016792  -2.1394890457   2.8475865207
H   -4.4257486310  -1.2494389181  -0.9423945719
H    0.5290851507  -0.3669214590  -1.3691433874
H   -5.5948361834  -0.0654241445   1.0725335507
H    4.3592913492   1.9540261871  -1.5317888889
H    3.4941177010   0.9177416613  -2.6763320902
H    2.5863529663   2.0207130343  -1.6596629263
H    0.0654914324   4.2941820821   0.7825842290
H   -0.3293940640   4.1683912934   2.5092561426
H    0.8050661580   3.0153084542   1.7766539422
H    4.8609290671  -3.1217619970   2.4059782589
H    4.2213611951  -1.9166502267   3.5471993767
H    5.9748532944  -2.1382745327   3.3777527537
H    0.9162434409  -2.7201957405   1.1545928939
*