! 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
Cl  -1.5389213843  -0.0302440553   3.1149578668
Cl   3.8817274104   2.2501931891  -3.0932056162
Cl  -3.3966735591   3.6334329615  -0.3511476285
S    1.6611169393  -3.0173258158   0.7606633714
N   -2.1056080123  -2.1886511158  -0.1367045479
N    0.2805263193  -0.7982803469   0.9163901736
N   -2.7638356987  -1.4810910263  -1.0590120699
N   -4.0057380061  -1.7121130796   0.7891850806
C   -0.7721141669  -2.6729394684  -0.3659543042
C    2.9159495108  -1.7930228585   1.2471138245
C    0.2813204520  -1.9745565260   0.4707285725
C    3.1865619080  -0.7842305079   0.1711961802
C    2.9579240953   0.5677905304   0.3995017136
C    3.6498056148  -1.1811357740  -1.0796921435
C   -0.6367480348   0.1867367622   0.5883643839
C    3.1756165292   1.5092110747  -0.5952363042
C    3.8707369544  -0.2551571194  -2.0862055463
C   -2.8591152023  -2.3190650496   0.9608328530
C   -1.5169849344   0.6886283960   1.5458714245
C   -0.6130601211   0.8004405329  -0.6628263229
C    3.6251558425   1.0863589851  -1.8347337489
C   -2.3773091582   1.7356224551   1.2645431251
C   -1.4505101911   1.8603630735  -0.9577060889
C   -2.3331019601   2.3156358993   0.0079275692
C   -3.8949444381  -1.2147804047  -0.4609381623
H   -0.5398002724  -2.5388102594  -1.4227795649
H   -0.7404726901  -3.7471735579  -0.1725014657
H    3.8003130336  -2.3947728301   1.4661119509
H    2.6060898361  -1.3167348379   2.1759747521
H    2.5922453973   0.8963377870   1.3634600250
H    3.8337228488  -2.2290183110  -1.2841268954
H    2.9837901367   2.5562466306  -0.4035240294
H    4.2265894070  -0.5787361429  -3.0550287255
H   -2.5352454309  -2.8571616884   1.8378589063
H    0.0834140776   0.4448554142  -1.4110430836
H   -3.0654095870   2.0922940613   2.0184845494
H   -1.4140054332   2.3214313670  -1.9351553767
H   -4.6735573650  -0.6449547838  -0.9432421291
*