! 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  -2.9889223338   3.4686080765   0.2217586221
N   -0.6108180775  -2.3969518283  -0.6668246841
N   -1.6386761848  -1.8746546056  -1.3397464646
N   -2.3700748490  -3.3147940385   0.2083503003
N    1.5898442738  -2.0113411100   2.3603591685
C    1.2165640177  -0.8530847612   0.0459540055
C    2.5891040707  -0.3448003930  -0.4474385592
C    0.7373995290  -1.9640226345  -0.9234632394
C    3.2209893807   0.7175435329   0.4406623158
C    0.1773981897   0.2545502386   0.1371136462
C    4.5686676919   1.2061589436  -0.0842272956
C    1.4169630017  -1.4792063527   1.3555422363
C   -0.5840838327   0.4705283328   1.2774039901
C   -0.0604418887   1.0510150619  -0.9800670349
C    4.4871214020   1.9335996806  -1.4187196885
C   -1.5593877959   1.4576562299   1.3128066076
C   -1.0268768041   2.0403988353  -0.9611674446
C   -1.0621389538  -3.2542510423   0.2550055886
C   -1.7738560422   2.2357553535   0.1906264626
C   -2.6698600329  -2.4524436290  -0.7832492931
H    2.4476603331   0.0342039324  -1.4614479102
H    3.2617806140  -1.2032168282  -0.5355965526
H    1.4088636596  -2.8204547525  -0.8693885314
H    0.7701166995  -1.5837559364  -1.9427485840
H    3.3610071920   0.3162152488   1.4491865655
H    2.5441300408   1.5716189425   0.5402782008
H    5.2584623129   0.3605853227  -0.1662624587
H    5.0022108470   1.8773721354   0.6614151112
H   -0.4366249401  -0.1250913087   2.1689588430
H    0.5021993026   0.9099078139  -1.8938959521
H    5.4572980569   2.3462361836  -1.6992749349
H    3.7790755395   2.7642319311  -1.3740528583
H    4.1733797561   1.2775007269  -2.2322619548
H   -2.1401136629   1.6078836974   2.2124476220
H   -1.1952012467   2.6480523094  -1.8393665955
H   -0.4143013102  -3.8067335222   0.9172009956
H   -3.6783783814  -2.2520419797  -1.1090683795
*