! 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   -2.2287660040   0.5573308694   1.5752270933
O    4.7061762747  -0.4811727278  -0.2424005030
O   -2.9188290066   1.7850835756   1.2343769460
O   -2.2291278426   0.0823746298   2.9396664402
O    1.2062746376   2.4376906080  -0.0793962119
O    0.1069077729  -1.2623565547   1.5728667593
O   -2.0136554004   1.3312718243  -1.4744434447
O   -4.1972134849   1.3443777016  -1.9532691551
N    3.1783109335   1.2320581689  -0.3291371662
N    1.5238517261   0.2252716210   0.6098903054
N   -0.6474655390   0.8288103682   1.1017180285
N    2.5487135373  -0.6910475712   0.5824647633
C   -2.8163567369  -0.7494997473   0.5289735778
C    3.5058497833  -0.0487391675   0.0176959610
C   -3.2817331086  -0.4923605350  -0.7629276597
C    1.8839545607   1.4347097760   0.0469504743
C    0.2981523815  -0.1565522486   1.1402691990
C    5.0169823599  -1.8330468372   0.1557874769
C   -2.9091026643  -2.0169280515   1.0839247468
C    6.4416469889  -2.1242793942  -0.2468292707
C    4.0328411978   2.1993514393  -0.9805119326
C   -3.8445989577  -1.5365390501  -1.4837121629
C   -3.4472557967  -3.0530523033   0.3367005383
C   -3.9132880868  -2.8126075964  -0.9442566862
C   -3.2338270497   0.8377863278  -1.4416972545
C    6.6820809841  -2.0886609760  -1.7483231121
C   -1.8436059757   2.6267459101  -2.0557487497
H   -0.4324944296   1.7339451902   0.6805465405
H    4.3188990998  -2.5181283808  -0.3318052902
H    4.8866302027  -1.9229592710   1.2363438129
H   -2.5741141297  -2.2040423419   2.0935503519
H    7.1162799859  -1.4345580276   0.2669062169
H    6.6708720663  -3.1197027873   0.1410437258
H    3.4864330716   3.1327512348  -1.0773699788
H    4.9263262044   2.3792223801  -0.3874132973
H    4.3147823569   1.8551325833  -1.9731391697
H   -4.2201097337  -1.3552880458  -2.4818594224
H   -3.5097797894  -4.0430107353   0.7668066563
H   -4.3417388967  -3.6162511964  -1.5274231251
H    6.0301242168  -2.7905936280  -2.2718245876
H    6.5102061332  -1.0974823703  -2.1689930068
H    7.7114646509  -2.3637674174  -1.9792935825
H   -2.4264693320   3.3778854646  -1.5235667035
H   -2.1219519128   2.6270345184  -3.1085899101
H   -0.7868958596   2.8571985795  -1.9639997498
*