! 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  -3.7952114116   3.1643256804   0.2488281479
N   -0.2714073649  -2.1470036587  -0.6275681730
N   -1.3065609711  -1.9139356967  -1.4375925483
N   -1.8761900937  -3.3768380247   0.1567062512
N    1.7166383663  -1.2940320797   2.5041820656
C    1.1686832698  -0.2678427799   0.1622435068
C    2.3821361513   0.5891422045  -0.2751945203
C    0.9808051771  -1.4586715916  -0.8110037733
C    3.7108830465  -0.1478656052  -0.3873669803
C   -0.0905113945   0.5877185705   0.2218039915
C    4.8436149391   0.8041068651  -0.7549115041
C    1.4647052873  -0.8270549102   1.4839464919
C   -0.8199809927   0.7693171615   1.3891775781
C   -0.5362983767   1.2097472718  -0.9422582112
C    6.1841836856   0.0986276008  -0.8831488252
C   -1.9609857956   1.5600599603   1.4064273479
C   -1.6697122040   2.0025252851  -0.9418197359
C   -0.6256093046  -3.0211076419   0.3201142558
C   -2.3762607385   2.1730074892   0.2390460966
C   -2.2430755275  -2.6727335861  -0.9319962505
H    2.4767785745   1.4160156702   0.4327274989
H    2.1344576263   1.0352492188  -1.2411424110
H    1.7958565117  -2.1724317863  -0.7029971582
H    1.0011289053  -1.0935651968  -1.8360402185
H    3.6505853840  -0.9332797942  -1.1464580720
H    3.9529105331  -0.6452911425   0.5573366477
H    4.9153376485   1.5916001599   0.0012117400
H    4.6038803520   1.3068486123  -1.6967922006
H   -0.5175252954   0.3014553944   2.3170348006
H   -0.0048869275   1.0843514946  -1.8767533088
H    6.9774877063   0.7992790472  -1.1476102735
H    6.1577591712  -0.6720716539  -1.6561102022
H    6.4723569312  -0.3838879830   0.0528545778
H   -2.5120129526   1.6885843130   2.3280427374
H   -1.9969501775   2.4771636172  -1.8566150354
H    0.0479725760  -3.3715105345   1.0868934797
H   -3.2285852136  -2.7254090003  -1.3680342130
*