! 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   0.8535490823  -3.3892864237   0.3822841137
Cl  -7.6158829887   1.2561976724   0.4655714389
Cl   5.9888730194  -3.4376856128  -1.1885234702
S   -0.8525322259   1.1938112859   0.5817264654
N    1.9465696137   2.4718779518   1.0984849040
N    0.9372516859  -0.5367803556  -0.2562152728
N    2.4942969166   2.7858119783  -0.0765498203
N    1.9949153013   4.6364576785   1.0767771024
C    1.7158983187   1.0961591936   1.4560072554
C   -1.8042193688   0.1746181774  -0.5907959501
C    0.7313123089   0.4512451828   0.5014185855
C   -3.2584530897   0.4358478608  -0.3468669026
C   -3.9319703952   1.4332827871  -1.0435699894
C   -3.9522166943  -0.2990011627   0.6103083427
C    2.1606253057  -1.1694621990  -0.4143877438
C   -5.2727219307   1.6921193619  -0.8007223721
C   -5.2918086181  -0.0552240469   0.8642388699
C    1.6464394081   3.5837957866   1.7744997537
C    2.2439592610  -2.5474994504  -0.1981789844
C    3.2975094678  -0.5145063088  -0.8872951324
C   -5.9412017527   0.9430891146   0.1540354053
C    3.4136103706  -3.2507691977  -0.4250299670
C    4.4748335060  -1.2023863983  -1.1272896718
C    4.5242814544  -2.5660596865  -0.8917570010
C    2.5046578224   4.0932330837  -0.0457826607
H    1.3115418515   1.0718631855   2.4680947533
H    2.6608392686   0.5554164505   1.4695059098
H   -1.5441368071  -0.8691373274  -0.4167294945
H   -1.5098242369   0.4315371508  -1.6076184231
H   -3.4106302770   2.0192314877  -1.7907117982
H   -3.4451182948  -1.0775274949   1.1673500672
H   -5.7849650340   2.4690874142  -1.3518001371
H   -5.8195006300  -0.6379477341   1.6070486990
H    1.1920224492   3.5743551834   2.7530245874
H    3.2525702933   0.5497614618  -1.0826724450
H    3.4538227763  -4.3157329116  -0.2420942119
H    5.3413279388  -0.6721079321  -1.4975278179
H    2.8962580561   4.6786197250  -0.8630733649
*