! 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
F    4.8134689921   1.9684244698  -0.0051616461
F   -1.7576900562  -2.2713957462   0.4055935212
F   -2.2427322889  -1.8816118539  -1.6843928592
O   -1.6273490482   2.4807053594  -0.4830791454
N   -0.5318834223   0.5367247818  -0.0474481298
N   -5.0899059628   0.5081414571   0.4451236575
N   -4.7287554522  -0.7413336828   0.1998939363
C    4.0216325795  -0.8976814473   0.4314649912
C    2.9675772693  -1.9764488651   0.7846207687
C    1.6137439587  -1.5184057833   0.2180286053
C    3.1437784875   0.3061865333   0.1661144178
C    1.7957245648  -0.0246775178   0.1065123760
C    4.9741134357  -0.6888386385   1.6094886401
C    4.8293400504  -1.2683544133  -0.8158197755
C    1.2872618246  -2.1435897716  -1.1393321052
C    0.8106191564   0.9500345899  -0.0867360016
C    3.5126000390   1.6220203124  -0.0303213128
C    1.2191899862   2.2723768699  -0.2730168110
C    2.5679011518   2.6002385792  -0.2533818381
C   -1.6469045214   1.2916841759  -0.2060399215
C   -2.9482164411   0.6253596064   0.0082394943
C   -3.4388304609  -0.7000592420  -0.0623624901
C   -4.0693357165   1.3622101132   0.3348042268
C   -2.7917214307  -1.9768138041  -0.4433587207
C   -6.4564720363   0.8282808034   0.7933729691
H    2.8891591594  -2.0551701551   1.8713311446
H    3.2554312919  -2.9635910309   0.4166476867
H    0.8191846667  -1.7823032454   0.9221799976
H    5.4472968875  -1.6359831311   1.8779821016
H    5.7722324437   0.0173198601   1.3814900834
H    4.4439850226  -0.3252325567   2.4915785799
H    4.1911059784  -1.4460537110  -1.6818692995
H    5.5342222638  -0.4797267760  -1.0837292694
H    5.4074802858  -2.1779761560  -0.6395171855
H    1.1458073573  -3.2209895175  -1.0415316514
H    2.0907849274  -1.9774706067  -1.8574616190
H    0.3783961119  -1.7333841630  -1.5780622176
H    0.5031424724   3.0602676050  -0.4297545301
H    2.8727302984   3.6280957068  -0.4025971750
H   -0.6698067805  -0.4043321625   0.2847553018
H   -4.1869514046   2.4206489946   0.5028495545
H   -3.4935492884  -2.8102824874  -0.4253791080
H   -7.0498599546  -0.0777618303   0.7252340492
H   -6.5099659836   1.2156857185   1.8086672402
H   -6.8560510299   1.5688520431   0.1043021761
*