! 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  -1.2720376236   0.2066909113  -1.8202470722
Cl   2.4169283253   2.7089414259  -2.5497977277
Cl   0.0555866325   4.7219198122   0.7439755482
S    0.9413627740  -1.8425567039   2.4363712426
N   -2.0685900790  -3.5283997715   0.2904171750
N   -1.1200718537  -1.0535656605   0.7912047766
N   -3.3171695575  -3.5747685352   0.7580259292
N   -3.3164253957  -3.5167310647  -1.4803684298
C   -0.9448929486  -3.4080356835   1.1739155779
C    2.2564882744  -1.9978772615   1.1707317408
C   -0.4971996287  -1.9816318855   1.3611329132
C    2.3142472981  -0.8285644626   0.2403927428
C    2.6270183389   0.4441222936   0.7165743001
C    2.0442643056  -0.9884210460  -1.1111621367
C   -0.8274364838   0.2992932810   0.8431273946
C    2.6712660005   1.5307630699  -0.1350056036
C    2.0885091057   0.0924899498  -1.9824973407
C   -2.0829418414  -3.4768352444  -1.0425838301
C   -0.8704124122   1.0188617711  -0.3542874317
C   -0.5765821246   1.0036164115   2.0194094651
C    2.3968362810   1.3431290304  -1.4833954355
C   -0.5935764265   2.3737028403  -0.3968674695
C   -0.3224661639   2.3630782474   1.9996980851
C   -0.3102369782   3.0321560761   0.7870949559
C   -4.0296892886  -3.5741143932  -0.3380783454
H   -0.1125235761  -4.0018015253   0.7896825904
H   -1.2145986272  -3.8413749155   2.1373514940
H    2.1353286419  -2.9372944642   0.6310490701
H    3.1711434993  -2.0854690327   1.7602134305
H    2.8263165311   0.5941686103   1.7703969112
H    1.7944218000  -1.9667865511  -1.5033274465
H    2.9081431905   2.5142324511   0.2471950509
H    1.8693467683  -0.0464908312  -3.0319489776
H   -1.1856945170  -3.4202028174  -1.6386695812
H   -0.6027188896   0.4898475742   2.9692453651
H   -0.6021579883   2.9028567706  -1.3391082625
H   -0.1317460658   2.8889194088   2.9248736551
H   -5.1073748652  -3.6225106322  -0.3153739574
*