! 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   4.9724523505   2.9972181187   1.4533291170
O   -2.5408096917  -1.6257263961   0.9733447805
N   -1.0168343967  -2.7716978842  -1.0831706481
N    0.2919082233  -2.6196070758  -1.2999029846
N   -0.1259348573  -4.6529376732  -0.4664653244
C   -2.1552011208  -0.7994289538  -0.1121535748
C   -3.2948867348   0.2550835790  -0.3197385784
C   -0.9235615246   0.0198669340   0.3304974070
C   -2.8364615830   1.4662423560   0.5398404044
C   -1.5675227733   1.0354993508   1.2773324019
C   -1.9625688885  -1.7068785483  -1.3340310215
C   -0.1272854691   0.7089027373  -0.7895916220
C   -4.6541559867  -0.2711288231   0.1457479935
C   -3.4527110079   0.6782249788  -1.7845508881
C    1.1508350437   1.2971414465  -0.2612065043
C   -1.2505874121  -3.9862063944  -0.5817748455
C    1.2913968248   2.6642231100  -0.0454831274
C    2.2249618826   0.4678014228   0.0583028276
C    2.4611415811   3.1971796920   0.4792354544
C    3.4003825112   0.9790855325   0.5837598586
C    0.7851850965  -3.7707394812  -0.9184298977
C    3.5069096951   2.3460386121   0.7930888474
H   -0.2211117507  -0.6371881605   0.8576072386
H   -3.6181007103   1.7947463005   1.2273215600
H   -2.6228001195   2.3227191989  -0.1055819977
H   -0.9105738116   1.8749912346   1.5108398626
H   -1.8148514889   0.5616361138   2.2284578486
H   -1.6229474362  -1.1676531384  -2.2150100741
H   -2.9153680626  -2.1731529518  -1.5899812987
H   -0.7150782360   1.4978010806  -1.2612172113
H    0.1201543420  -0.0116764667  -1.5699988544
H   -5.4274344989   0.4647458479  -0.0849512788
H   -4.9342702462  -1.1976466012  -0.3620257921
H   -4.6910666833  -0.4528501862   1.2187818721
H   -2.5247810942   1.0249295326  -2.2404009435
H   -3.8496786234  -0.1239099290  -2.4103953075
H   -4.1621410084   1.5056814121  -1.8475368627
H   -1.7533649612  -1.9544603923   1.4195017855
H   -2.2381972280  -4.3401624071  -0.3309797016
H    0.4768230753   3.3349304246  -0.2918953796
H    2.1452098954  -0.5999725150  -0.1109631492
H    2.5495300662   4.2632797650   0.6401724401
H    4.2225148779   0.3186366985   0.8250854279
H    1.8413648388  -3.9844189027  -0.9770056620
*