! 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   -3.5914057227  -1.2623632722  -1.4083640214
O   -1.0448730406  -1.0764265292  -0.4574167279
N   -2.1081419145   0.9858188758  -0.2242853770
N   -2.0806413731   1.9960883689   0.6516783057
N   -2.2434352486   2.7766027975  -1.4377036256
C   -4.6120924168  -0.7112357896   0.6941273802
C   -3.3360253609  -1.1903078582  -0.0297454164
C   -2.0519079554  -0.3872070624   0.2328226231
C   -5.6485108625  -1.8332667786   0.5563634671
C   -4.3226464507  -0.4993583495   2.1812208052
C   -5.2110504708   0.5682285582   0.1043472614
C    0.2692269353  -0.7936145460  -0.2513623433
C   -2.2046333539   1.4668443316  -1.4697591974
C    1.1620115608  -1.5276449931  -1.0278214288
C    0.7528908912   0.1421575059   0.6543462852
C   -2.1672272930   3.0490572213  -0.1191866097
C    3.0336578942  -0.3871372492   0.0002336590
C    2.5222183583  -1.3269021151  -0.8979317675
C    2.1238627459   0.3340246224   0.7678701627
C    4.4879107204  -0.1652897677   0.1222660537
C    5.0051429025   1.1234013833   0.2674791434
C    5.3805983191  -1.2382839033   0.0878288342
C    6.3719999924   1.3325658827   0.3751063398
C    6.7475096143  -1.0291404004   0.1950395559
C    7.2494303144   0.2572603841   0.3390606857
H   -3.1110983709  -2.1870747614   0.3782784887
H   -1.8490404300  -0.3454459440   1.3054134294
H   -5.2827488458  -2.7735423190   0.9764691668
H   -6.5647358673  -1.5728231168   1.0896637232
H   -5.9175353920  -2.0165525710  -0.4844100889
H   -5.2541099799  -0.3185307146   2.7212376276
H   -3.6789590059   0.3626310500   2.3656440496
H   -3.8516779381  -1.3747471652   2.6358163401
H   -4.5917033224   1.4489308545   0.2710437702
H   -6.1704432466   0.7722054986   0.5852236892
H   -5.4020883290   0.4816026219  -0.9654192579
H   -2.9673627873  -1.8735420981  -1.8130892053
H   -2.2359523678   0.8476739488  -2.3505890407
H    0.7828955246  -2.2517288621  -1.7381675160
H    0.0984722672   0.7311430601   1.2821398771
H   -2.1733416892   4.0502868225   0.2827394724
H    3.1946587743  -1.8974752193  -1.5263326605
H    2.4806718040   1.0571330931   1.4906537047
H    4.3361169959   1.9752943169   0.2731565714
H    5.0046921110  -2.2501295682  -0.0035251274
H    6.7525282342   2.3408591358   0.4769407944
H    7.4219105297  -1.8756656425   0.1734139829
H    8.3162063166   0.4205049377   0.4214378663
*