! 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   1.6372658592   0.2308196822   3.3176835757
Cl  -4.3387021174  -1.4474737130  -3.7477455559
Cl   4.1451154896  -3.4550092167   0.3295449185
S   -1.7423148435   2.5486374039   1.2868313581
N    1.8843189874   2.0631693629  -0.1053135065
N   -0.2747787484   0.3978396328   0.9891815973
N    1.5569729094   1.8523570671  -1.3812558185
N    3.6742746622   1.2344980326  -0.9973036127
C    0.9200019706   2.5849192187   0.8193653295
C   -2.9509478536   1.2047024034   1.4655149961
C   -0.2631744103   1.6561966333   1.0039759275
C   -3.2906571457   0.5412017453   0.1645575220
C   -3.9351429501   1.2520224384  -0.8441911852
C   -2.9823555099  -0.7962945556  -0.0557276346
C    0.8178159394  -0.4379308301   0.8276633090
C   -4.2616955164   0.6497499884  -2.0481448407
C   -3.3047526648  -1.4169992750  -1.2540107517
C    3.1473673849   1.6852832772   0.1120463678
C    1.7486286348  -0.6671056626   1.8424311457
C    0.9382543344  -1.1893409496  -0.3412488049
C   -3.9393139680  -0.6848562941  -2.2432600484
C    2.7699128933  -1.5918605648   1.7019348259
C    1.9582240291  -2.1064145007  -0.5065214838
C    2.8689975671  -2.3015519469   0.5194198712
C    2.6595306685   1.3543190160  -1.8771757188
H    0.5845391072   3.5619610844   0.4701208094
H    1.4068678528   2.7423646487   1.7822075035
H   -3.8270161184   1.6909803251   1.8983997699
H   -2.5763194880   0.4922264327   2.1995443857
H   -4.1877910720   2.2954308373  -0.6974094118
H   -2.4805353316  -1.3685095370   0.7129412854
H   -4.7620293446   1.2161399125  -2.8218994376
H   -3.0557668708  -2.4580193682  -1.4097578761
H    3.6287273468   1.7660416003   1.0740822389
H    0.2157548271  -1.0404906588  -1.1322517201
H    3.4784512023  -1.7453492409   2.5037365339
H    2.0354473274  -2.6648213379  -1.4289050572
H    2.7391415841   1.0688494202  -2.9141539574
*