! 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
I    4.8737466151   0.8424633999  -0.6013058797
S   -0.0890351054  -0.6868395768   1.7804941836
O   -0.7370899650  -1.9709410456   1.9600874190
O    0.6525396714  -0.0881637248   2.8655261391
O   -0.5313592701  -3.5780055966  -1.0396431232
O   -1.7137927093  -1.6862350061  -0.8882443438
O   -0.0133575939   2.1509972512   0.9596979075
O   -5.5131989127  -0.8949737847   0.6140161069
N   -1.3216267148   0.3312991080   1.3233156328
N   -2.1871252806   2.2657232064   0.3670245997
N   -4.2517064936   2.6833402463  -0.4980552197
N   -3.8150835959   0.6152811703   0.5275290257
N   -5.9377498092   1.0487053022  -0.3797431108
C    0.9798425649  -0.7849171307   0.3617016413
C    0.6556948823  -1.6058242308  -0.7173449017
C    2.1809470005  -0.0963057435   0.4141462020
C    1.5729422298  -1.7276443610  -1.7511864895
C    3.0666664184  -0.2136692426  -0.6470716668
C    2.7703920695  -1.0288751391  -1.7272088698
C   -0.6682247074  -2.2818156100  -0.8665629393
C   -1.0940106517   1.6107483351   0.8982738224
C   -3.4614826176   1.8293663922   0.1286629357
C   -5.4843634878   2.2419201538  -0.7342853946
C   -5.0638328135   0.2797525324   0.2508117099
C   -1.7201692859  -4.3379447021  -1.2756467318
C   -6.4185741635   3.1676714214  -1.4271506633
C   -4.6403886872  -1.7892781126   1.3057298217
H    2.4225054121   0.5156814932   1.2708088248
H   -2.2495914972  -0.0765526298   1.1486087170
H    1.3523667135  -2.3584821560  -2.6018457165
H    3.4578453574  -1.1319602894  -2.5552380784
H   -1.9949307767   3.2077899141   0.0495794477
H   -2.2210588738  -4.0164851651  -2.1883067316
H   -2.4098128033  -4.2643265853  -0.4350450168
H   -5.9072662153   3.7185937691  -2.2147842266
H   -7.2671423437   2.6318213400  -1.8447620082
H   -6.7989875507   3.9025126106  -0.7140466169
H   -3.7999282880  -2.0851909136   0.6787608305
H   -4.2766355191  -1.3559024296   2.2375215972
H   -5.2401935910  -2.6660544605   1.5329869361
H   -1.3961339199  -5.3684949136  -1.3837353919
*