! 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   4.9431829248   4.6997012517  -0.3676213178
O   -0.9678804819  -1.4300028739   1.4050437493
N   -1.2581671097  -3.3840190208  -0.6937809335
N   -2.3279494160  -3.5704658296  -1.4707085923
N   -2.1491182234  -5.2324408327   0.0168962959
C   -0.9500543012  -1.0333834169   0.0518305237
C   -2.3184607418  -0.4799458566  -0.4702150402
C    0.0203966300   0.1593841853  -0.0673883008
C   -2.1194493089   1.0449562143  -0.6172291693
C   -0.8665854611   1.3727208119   0.1828639234
C   -3.5631792429  -0.8765051188   0.3483274577
C   -0.4342063393  -2.2012371913  -0.8022378501
C    1.2671902710   0.0760708667   0.8149464029
C   -3.7615093259  -0.0966863291   1.6483786783
C   -4.8099458007  -0.7433276942  -0.5216024261
C    2.2080852581   1.2159612661   0.5425794150
C   -1.1667796007  -4.3798622400   0.1918045466
C    2.2517928197   2.3292914533   1.3765655372
C    3.0346548972   1.2051154016  -0.5788078735
C    3.0871467813   3.4039438849   1.1068048696
C    3.8772048115   2.2675962318  -0.8666057423
C   -2.8299761448  -4.6885901151  -1.0101893570
C    3.8942971633   3.3636138285  -0.0178416916
H   -2.4752027564  -0.9036803369  -1.4649806803
H    0.3463537754   0.2020267596  -1.1153954817
H   -2.9871100870   1.6240551033  -0.2993145801
H   -1.9534687227   1.2968451143  -1.6672865612
H   -0.4000144824   2.3086327598  -0.1276974128
H   -1.0931911396   1.4614294510   1.2501078406
H   -3.4878520372  -1.9431365936   0.5987048260
H    0.5742725927  -2.4774531189  -0.4901109637
H   -0.3886219108  -1.9230274437  -1.8542231357
H    1.7890884816  -0.8700090575   0.6424037534
H    0.9778374529   0.0863457889   1.8668837883
H   -1.7423457539  -1.9742716879   1.5801360040
H   -4.5884852125  -0.5238769907   2.2189458077
H   -2.8846625403  -0.1028885335   2.2940607379
H   -4.0186962313   0.9466503882   1.4555132747
H   -4.9544261437   0.2855728263  -0.8604547739
H   -5.7075288972  -1.0327162189   0.0285225852
H   -4.7461947892  -1.3795382344  -1.4062427411
H   -0.3741482684  -4.4493591956   0.9204258270
H    1.6235277748   2.3656476518   2.2584826322
H    3.0289486851   0.3498985098  -1.2447831003
H    3.1052349197   4.2590857183   1.7692477212
H    4.5132764858   2.2375416473  -1.7411485249
H   -3.7163160968  -5.1330593557  -1.4359616812
*