! 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   -2.1631351332  -1.2272931786  -0.9457119071
O   -0.9994352364   1.2110607066   0.1434916349
O   -2.9450330017  -2.4445974489  -0.9767236795
O   -1.8851473995  -0.5266189474  -2.1839817881
O   -0.0655077671   3.1325533312  -1.7693749024
O   -1.3173507548  -2.4879347240   1.6222157384
O    2.9712780077   0.3364997084  -1.9923959563
O    5.2632322739  -0.8280536994   1.6220056736
N   -0.6446324064  -1.5664933564  -0.3437106724
N    0.8713212457  -1.9893674444   1.3650030771
N    3.0750720796  -1.4421859504   1.5410681971
N    1.8703760360  -0.8229236158  -0.3768466237
N    4.1374107046  -0.2374276301  -0.1905555853
C   -2.9036115914  -0.1265024331   0.2180470822
C   -2.2484126622   1.0577763805   0.5879821839
C   -4.1790829861  -0.4210598580   0.6779341020
C   -2.9244954450   1.9519621238   1.4145546821
C   -0.2464009694   2.3741398404   0.4621628957
C   -4.8365951197   0.4737357618   1.5036182860
C   -4.2043564694   1.6555568105   1.8582421324
C   -0.5122171431   3.5084360012  -0.4950101615
C   -0.4407543582  -2.0433381400   0.9184485828
C    1.9710919179  -1.3964622138   0.8134527770
C   -0.3398483973   4.0914295072  -2.7572541473
C    2.9840976401  -0.2587481649  -0.8273568924
C    4.1187314608  -0.8463893469   0.9854482181
C    1.7654347841   0.3368119080  -2.7621839204
C    5.3551249506  -1.4486814848   2.9031241721
H   -4.6600675070  -1.3453013772   0.3901904506
H   -2.4723860086   2.8835667454   1.7235987466
H    0.1495060028  -1.0985198071  -0.8001739933
H    0.7981236778   2.0682124960   0.3963554179
H   -0.4173448351   2.6944924487   1.4921770053
H   -5.8316625155   0.2505284782   1.8615630405
H   -4.7097801812   2.3674538931   2.4974236938
H   -1.5809975294   3.7680857263  -0.5076677355
H    0.0220272746   4.3949804814  -0.1236360741
H    1.0164831722  -2.3923225970   2.2822274711
H    0.1394807772   5.0552004562  -2.5470752424
H    0.0502621370   3.7158693818  -3.7031021807
H   -1.4156757834   4.2672007043  -2.8759440407
H    2.0048744962   0.8780648891  -3.6733071368
H    0.9563451709   0.8524221595  -2.2471002880
H    1.4613878052  -0.6770603449  -3.0218238686
H    6.3798083252  -1.2932900036   3.2292672036
H    5.1536116303  -2.5178805869   2.8455317236
H    4.6753649638  -0.9901910141   3.6206291498
*