! 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   -1.9558845117  -0.6900417878  -0.8726722032
O   -0.7680553575  -0.4292673426   0.2269993738
O   -1.3104306306  -1.1392834410  -2.0826124224
O   -2.8163124819   0.4636342066  -0.9097321504
N    2.0156951206   2.4534210098  -0.3003653673
N   -0.2095636199   1.7724133919   0.1200723057
N   -2.7277398964  -1.9250915970  -0.1589433433
N    0.3537628668   3.9942956028   0.0282731625
C    1.8699815915  -1.3197814609  -0.4363801765
C    2.1465542713  -1.9979116573   0.9059181887
C    1.4767025649   0.1225957898  -0.3094488455
C    2.5357850589  -3.4616764159   0.7466702884
C    2.3849964297   1.1889343896  -0.4224169060
C    0.1882821752   0.5339074464  -0.0154719621
C    2.7655076684  -4.1605235941   2.0774157213
C    0.7262114872   2.7066392151  -0.0503196891
C    3.8330767418   0.9383927522  -0.6981383859
C   -0.9740086859   4.4358917334   0.3911837052
C   -2.0160668546  -3.1974084291  -0.0778837255
C   -3.5291389849  -1.6095693441   1.0213785646
C   -1.2438135656   4.4109834467   1.8869907606
H    2.7574523465  -1.4003094389  -1.0678593538
H    1.0907048120  -1.8733312631  -0.9645550604
H    1.2595181620  -1.9222376158   1.5424322368
H    2.9433558631  -1.4618166015   1.4318549692
H    1.7528858487  -3.9865941511   0.1898031024
H    3.4400490862  -3.5323972944   0.1341395341
H    1.8647795042  -4.1471278037   2.6946602485
H    3.0493833255  -5.2046588452   1.9367415281
H    3.5615952774  -3.6794021137   2.6492599466
H    4.2654816878   0.2425272670   0.0221753083
H    4.3938534920   1.8693937727  -0.6560323920
H    3.9750600903   0.5021935526  -1.6889513547
H    1.0933692098   4.6760658271  -0.0078035101
H   -1.0874356167   5.4508953328   0.0102627400
H   -1.7072515699   3.8209257233  -0.1307207644
H   -1.2849948222  -3.2140517079   0.7340014111
H   -1.5217028102  -3.4320797697  -1.0162508488
H   -2.7528955263  -3.9762331656   0.1076261910
H   -2.9179512902  -1.4781310616   1.9173106177
H   -4.1279401667  -0.7182207591   0.8605755738
H   -4.2119106826  -2.4402471586   1.1873816466
H   -2.2503382665   4.7778688351   2.0945493508
H   -0.5402808400   5.0454849562   2.4280052606
H   -1.1704914638   3.3998894592   2.2882039986
*