! 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  -4.2336929281   1.1946059991  -2.7795005253
O    1.7324591107   1.4030722697  -0.5498752517
O    1.9074028099  -1.3549163257   2.5152641721
N    1.6563591701  -0.6403786393   0.3752384662
N    1.7103092521  -2.9285905431   0.8897389278
N    2.4385697492  -4.8915859168   0.2125051424
C    1.8071071501   0.8045730272   0.7186150703
C    1.1162595556  -0.7893532939  -1.0042415406
C    0.7819242375   0.6807997652  -1.2877933278
C    0.6422764241   1.2650527807   1.6111524781
C    3.1663812746   1.1422960879   1.2977094288
C    2.1696528095  -1.2727971726  -1.9947721220
C   -0.1542963966  -1.6230216438  -1.0952361470
C    0.4602755117   2.7821499517   1.6719378044
C    1.7605213008  -1.5680381933   1.3302271027
C   -1.0047643018   3.1795876681   1.9012233483
C   -1.8810727300   2.7327089283   0.7638190387
C    0.7670820739  -3.8472102527   1.2795598652
C    2.7056786524  -3.6194675014   0.2718837647
C   -1.8111679118   3.3680082836  -0.4750454712
C   -2.7164827941   1.6254935400   0.8831169985
C    1.2263306597  -5.0455779696   0.8289230741
C   -2.5349193532   2.9097407764  -1.5646027878
C   -3.4452061436   1.1463638197  -0.1968618653
C   -3.3418887072   1.7918981940  -1.4170827723
H    0.8829399047   0.9322325930  -2.3434393080
H   -0.2431577145   0.9233224304  -0.9794214048
H    0.7812671715   0.8697504698   2.6166296466
H   -0.2731360163   0.7998427248   1.2375872632
H    3.9689939412   0.7410091058   0.6781261748
H    3.2826711797   0.7608461625   2.3086451837
H    3.2844525163   2.2259562747   1.3403965620
H    2.4332346810  -2.3176301963  -1.8452367455
H    3.0808650901  -0.6764183693  -1.9363329745
H    1.7788235788  -1.1887261711  -3.0098131819
H   -0.8642728840  -1.3639652331  -0.3079818839
H   -0.6403457973  -1.4164017970  -2.0508671590
H    0.0288166750  -2.6952319013  -1.0610208164
H    1.0702673446   3.2059488558   2.4729574505
H    0.8006339702   3.2524052065   0.7472165543
H   -1.0614348965   4.2651672383   2.0120145754
H   -1.3652623027   2.7501267265   2.8393029151
H   -0.1319544057  -3.5663355342   1.8019845325
H    3.6051479935  -3.1401881183  -0.0819313576
H   -1.1742486456   4.2358836616  -0.6006106809
H   -2.7979005147   1.1133806038   1.8345920369
H    0.7483058615  -6.0089617403   0.9133572451
H   -2.4639624234   3.4160087653  -2.5181047521
H   -4.0795999796   0.2775558354  -0.0825552464
*