! 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  -5.6018848607  -0.3485930257   0.5543424892
O    2.8243359010  -0.4469697996  -1.6965680620
O    0.0907321031  -0.8428220501  -0.7448022636
N    1.1287516414   1.1516787762  -0.1592765117
N    1.1680906914   1.9804561615   0.8895741298
N    0.9946620238   3.1386760086  -1.0158359467
C    3.5579852830  -1.0505799211   0.5852282355
C    2.4224513975  -0.9764903737  -0.4600091882
C    1.1254150829  -0.2889078581   0.0203064961
C    4.7361286417  -1.7921091668  -0.0554435332
C    4.0351390163   0.3226861854   1.0612071558
C    3.0814219650  -1.8647120588   1.7905593351
C    1.0155269070   1.8581877574  -1.2922754268
C   -1.2056265916  -0.6663312828  -0.3782052623
C    1.0964603541   3.1586324304   0.3286032572
C   -2.1459132210  -1.2706718770  -1.2091439455
C   -1.6286793424   0.0442958408   0.7386943997
C   -3.4951708354  -1.1758318304  -0.9253932490
C   -2.9857550671   0.1385883129   1.0220573549
C   -3.9106422683  -0.4695306520   0.1943897232
H    2.1300222375  -2.0130482247  -0.6601833453
H    0.9690835895  -0.4606299444   1.0879413531
H    4.4373256984  -2.7697791788  -0.4404607110
H    5.1863529055  -1.2352873706  -0.8781405804
H    5.5199620897  -1.9585690425   0.6854416271
H    4.3489874883   0.9771512004   0.2431219931
H    4.9067784580   0.2037886435   1.7074611664
H    3.2793903990   0.8550866068   1.6381613430
H    2.6937667352  -2.8416196071   1.4916831034
H    2.3034049357  -1.3617464499   2.3673132076
H    3.9111706657  -2.0409377113   2.4774506077
H    3.4042505623   0.3097008637  -1.5568945306
H    0.9367078108   1.4148810202  -2.2715827409
H    1.1112912141   4.0670822439   0.9104340222
H   -1.8184095668  -1.8233608097  -2.0805195672
H   -0.9406466007   0.5414155626   1.4082776643
H   -4.2139328964  -1.6530030080  -1.5776056549
H   -3.3041558854   0.6949512114   1.8930721727
*