! 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   4.3917617372  -1.5092476414   0.1753794921
O   -1.8931143194   0.2768217600  -1.2960573165
N   -0.5980860936   2.4293507254   0.3119910585
N   -0.5558105406   2.7791016179  -0.9763639179
N    1.1029781894   3.7641861597   0.1481229312
C   -2.1228392618  -2.2945293328  -0.0031814940
C   -3.1060852445  -3.4223857726   0.0977329850
C   -2.9084941823  -2.7074290348  -1.2046083859
C   -2.3113634373  -0.9593288690   0.6964300950
C   -1.4296281765   0.1228535961   0.0195755837
C   -3.7690806719  -0.5250271664   0.8148194114
C   -1.5682003914   1.4643789967   0.7761116981
C    0.0371055039  -0.2997164314   0.0499833893
C    0.7087944945  -0.4420392312   1.2632151951
C    0.7427651537  -0.5476255463  -1.1210438714
C    2.0421469918  -0.8139663769   1.3127359971
C    2.0794278691  -0.9210006188  -1.0911543808
C    0.4010022908   3.0156206576   0.9682536524
C    2.7209979649  -1.0491644236   0.1277231320
C    0.4793647206   3.5813000063  -1.0281876033
H   -1.0886561383  -2.6223418208  -0.0109691134
H   -4.0403480727  -3.2697954540   0.6231978162
H   -2.7078764532  -4.4241357273   0.2024468683
H   -2.3844340639  -3.2188078069  -2.0025901724
H   -3.7065958914  -2.0625028388  -1.5495656456
H   -1.9275517134  -1.0803650763   1.7161127088
H   -4.2217141206  -0.3001564059  -0.1505744807
H   -3.8763218916   0.3594624053   1.4427109506
H   -4.3670665236  -1.3008006401   1.2925065811
H   -1.4212218548   1.3416737771   1.8482160799
H   -2.5635375289   1.8817168196   0.6247804742
H   -1.5219114954   1.0955085096  -1.6603429342
H    0.1990746281  -0.2667588953   2.2030136800
H    0.2555877665  -0.4623880066  -2.0822521247
H    2.5416634325  -0.9160821532   2.2666477248
H    2.6085301963  -1.1085403780  -2.0158784300
H    0.5714192101   2.8770525446   2.0242129804
H    0.7903562026   4.0511411495  -1.9481868720
*