! 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
O    0.8803692970   0.6450171939  -1.2409521867
N    0.9451538981  -2.2113024389  -0.6268036399
N    1.0107798449  -3.0792495566   0.3849711673
N   -0.9720639564  -3.2264157868  -0.6400136628
C    3.2125807827   0.8572474439  -0.3909971583
C    1.8525638782   0.0923707465  -0.4000569061
C    3.9345224106   0.2229854021   0.8126957021
C    1.5300438760   0.0467129525   1.0778306764
C    2.8284661715  -0.2229921163   1.7932567322
C    2.0530401253  -1.3384690811  -0.9291276040
C    2.9565813481   2.3410151532  -0.1131240652
C    3.9993774956   0.7308664097  -1.6884719113
C    0.3771350085   0.2794525238   1.6980056520
C   -0.2442388992  -2.3037992298  -1.2250927119
C   -0.1581383030  -3.6665340977   0.3394508167
H    4.6269281336   0.9302489840   1.2716479152
H    4.5379323698  -0.6299335471   0.4948541094
H    2.8706347749   0.3097091879   2.7434259488
H    2.9184836485  -1.2867370941   2.0283516581
H    2.9408530508  -1.8066329432  -0.5105415581
H    2.1810057817  -1.3073549636  -2.0114364395
H    3.9062115160   2.8695990638  -0.0139341635
H    2.4120125160   2.8273118824  -0.9258011800
H    2.4017248249   2.5078836467   0.8132707269
H    3.4328113610   1.1142873451  -2.5397904696
H    4.9234460277   1.3096143613  -1.6280132851
H    4.2862904440  -0.2977198239  -1.9122429346
H    0.5794369057   1.4892773105  -0.8915727179
H   -0.5299118788  -1.6976162235  -2.0694661717
H   -0.4315399775  -4.4462308733   1.0336882881
C   -0.9281970365   0.6467924882   1.1031030423
C   -3.4108648194   1.3645629914   0.0655871681
C   -1.9520425916  -0.2898791287   0.9900366360
C   -1.1908951112   1.9605057266   0.7168305277
C   -2.4206311713   2.3252544575   0.1890075449
C   -3.1889260645   0.0575603972   0.4696404911
H   -1.7848780453  -1.3105862625   1.3064978772
H   -0.4280654205   2.7219275793   0.8365930798
H   -2.6002197066   3.3472482242  -0.1168084174
H   -3.9686875340  -0.6867994784   0.3802660473
Cl  -4.9522065923   1.8060031922  -0.5932545865
H    0.3785830973   0.2146822074   2.7844378086
*