! 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  -5.9471226194   1.6434886926  -1.9579289006
O    2.9296369160   1.6764072981   0.0555128518
O    1.8390211194  -1.5914515784   2.3229832924
N    2.3476431568  -0.4672747341   0.4196507846
N    1.5763031137  -2.6846236169   0.3517006239
N    1.5028113338  -4.8109448807  -0.2080321342
C    2.5820703615   0.8276261307   1.1207807455
C    2.8357729669  -0.4013717172  -0.9837937724
C    3.6311779913   0.9043009595  -0.8846350865
C    1.3236193410   1.3878967845   1.7794770401
C    3.7347034055   0.7443542224   2.1187264100
C    3.7627847098  -1.5430051321  -1.3757853187
C    1.7143955833  -0.2368248484  -2.0050113594
C    0.0905918843   1.4361211765   0.8898678079
C    1.9399523869  -1.5323298296   1.1158481636
C   -1.1265110193   1.9987500963   1.6267025363
C   -2.3576572148   1.9370840510   0.7685105761
C    0.4505737758  -2.8439815004  -0.4199868915
C    2.1551450888  -3.9090497535   0.4657662347
C   -3.1124969843   0.7678110657   0.7028577900
C   -2.7418827459   3.0128353109  -0.0272312106
C    0.4324850628  -4.1613186800  -0.7593742031
C   -4.2162420648   0.6653534044  -0.1293890931
C   -3.8446675476   2.9317165546  -0.8658283521
C   -4.5707757896   1.7534216354  -0.9106987624
H    4.6647263917   0.7147102591  -0.5672952051
H    3.6656043216   1.4410342222  -1.8327414292
H    1.5718231103   2.3975306298   2.1215755329
H    1.1074119427   0.8125791422   2.6808074224
H    3.9620205117   1.7470390784   2.4834910702
H    4.6409586997   0.3397313820   1.6655847698
H    3.4886632995   0.1253586230   2.9771849796
H    4.3306653832  -1.2444378032  -2.2591948637
H    3.2296518954  -2.4540549394  -1.6418224999
H    4.4820710138  -1.7727004708  -0.5886177229
H    1.1091615202  -1.1346043050  -2.1076939091
H    1.0572143670   0.5968316589  -1.7590045856
H    2.1508437589  -0.0375046404  -2.9849465531
H    0.2824500598   2.0430443187   0.0018555799
H   -0.1573674126   0.4331573275   0.5315169819
H   -0.9292727956   3.0302019263   1.9295037221
H   -1.2897242577   1.4285522156   2.5453980345
H   -0.2396868876  -2.0427452059  -0.6206992742
H    3.0587566184  -4.0636990757   1.0349492655
H   -2.8390233283  -0.0845830952   1.3138868586
H   -2.1750116022   3.9357847069   0.0045892664
H   -0.3011230255  -4.6745067875  -1.3611106634
H   -4.7903729331  -0.2508288707  -0.1642629747
H   -4.1381362427   3.7746495980  -1.4775950468
*