! 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   0.1208080336  -1.1454844909   0.9738925530
Cl  -4.1726042876  -2.3437360696   1.6691126971
Cl   3.1952934798  -4.4829628506  -1.8999275068
S   -0.4006089118   3.0195277512  -0.5332986762
N    1.8905674282   2.6022195933   1.2347769843
N    0.3464788657   0.6602043782  -1.3934067689
N    1.2895150220   2.1354478132   2.3294137323
N    1.9731174173   4.2454600449   2.6431198848
C    1.9924314049   1.8004875414   0.0486731630
C   -1.9003236863   2.3528254755  -1.3156488295
C    0.6732709065   1.6452479853  -0.6777933186
C   -2.4811635492   1.1876221652  -0.5702754286
C   -2.8272768352   1.2984883875   0.7722718897
C   -2.6807197361  -0.0291222620  -1.2112719900
C    1.0797411361  -0.5143239287  -1.4721083879
C   -3.3522568628   0.2208354391   1.4660656927
C   -3.2106113940  -1.1169873424  -0.5351079863
C    2.2909200454   3.8631652981   1.4329804708
C    1.0209977970  -1.4780440883  -0.4603526618
C    1.8086934517  -0.8177760918  -2.6203352456
C   -3.5343481563  -0.9829436268   0.8037959089
C    1.6674068578  -2.6972704781  -0.5843093169
C    2.4658929925  -2.0273948257  -2.7582060384
C    2.3882151185  -2.9603848670  -1.7366543167
C    1.3633531194   3.1519824483   3.1466480573
H    2.4032258135   0.8263111481   0.3091296240
H    2.7014873210   2.2787390023  -0.6294809281
H   -1.6826477204   2.0985487600  -2.3520222120
H   -2.5872615912   3.2018412899  -1.3248852502
H   -2.6763541828   2.2342187165   1.2966831817
H   -2.4097655987  -0.1395857230  -2.2533751511
H   -3.6113330541   0.3204306411   2.5114707448
H   -3.3518617795  -2.0596971330  -1.0463142968
H    2.8014839513   4.4435697562   0.6801213273
H    1.8523143087  -0.0899420222  -3.4200280783
H    1.6079191940  -3.4270623073   0.2114119552
H    3.0285684296  -2.2372398599  -3.6574116992
H    0.9677037588   3.1071093048   4.1495014073
*