! 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   -3.5693282452  -1.0416142216  -1.6256290420
O   -1.0516471101  -1.0364977935  -0.5990418824
N   -2.0682625706   0.9792824376  -0.0159835003
N   -2.3638593612   1.5042196449  -1.2104454461
N   -1.9899638533   3.1257192972   0.2815694499
C   -4.6242129387  -0.7734571804   0.5839589406
C   -3.3655546102  -1.1409043709  -0.2417546088
C   -2.0554706165  -0.4546736445   0.1828474441
C   -4.3336331435  -0.9158764092   2.0792884443
C   -5.1683121686   0.6285692253   0.2998798938
C   -5.7091824214  -1.7884185814   0.2053593808
C    0.2609655695  -0.7906561483  -0.3527972825
C   -1.8453271520   1.9619653476   0.8637185900
C    0.7641649357  -0.2214878639   0.8101481192
C    1.1393264780  -1.1783467751  -1.3612520870
C   -2.3074696918   2.7911241319  -0.9849903519
C    3.0266332903  -0.4147531344  -0.0510401249
C    2.1333588548  -0.0348325708   0.9460993766
C    2.4999267866  -0.9989944249  -1.2052989190
C    4.4800379583  -0.2095911066   0.1034524518
C    4.9813156258   0.9708763177   0.6547358588
C    5.3865564747  -1.1909393469  -0.3017154356
C    6.3475628185   1.1643027920   0.7959195416
C    6.7526320417  -0.9977700544  -0.1599486104
C    7.2392149868   0.1809131989   0.3891862504
H   -3.1777143740  -2.2025938752  -0.0401658280
H   -1.8876870706  -0.6232080610   1.2496598814
H   -5.2599594982  -0.8367789887   2.6512813219
H   -3.8883093645  -1.8847308298   2.3198092761
H   -3.6678527783  -0.1383843001   2.4601145954
H   -6.1305441678   0.7522484373   0.8012481884
H   -5.3463228004   0.7987931902  -0.7631273473
H   -4.5271983226   1.4282791519   0.6712408338
H   -5.9779539090  -1.7239987664  -0.8494465199
H   -6.6162908733  -1.6106551676   0.7860317858
H   -5.3900756644  -2.8141997766   0.4053663293
H   -3.4807398355  -0.1168011578  -1.8955039281
H   -1.5940373088   1.7861140442   1.8983568460
H    0.1282901936   0.0615060162   1.6372191207
H    0.7479510706  -1.6173462465  -2.2704310119
H   -2.4976062540   3.5152305808  -1.7615993107
H    2.5030550030   0.3978351870   1.8673407842
H    3.1589128385  -1.2962222176  -2.0115723403
H    4.2998130691   1.7573049412   0.9556435762
H    5.0225496079  -2.1247682559  -0.7126970273
H    6.7161166127   2.0911725167   1.2165789510
H    7.4382749199  -1.7749171814  -0.4727129151
H    8.3053120182   0.3320107047   0.4988121988
*