! 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   -0.2468680576  -1.1677666531  -0.9199318668
O   -0.9237504719  -0.6951372640   1.1746220011
O    5.5901170212   1.6373916475   0.3079203086
O    3.5085037710   1.8337948239  -0.5105553247
N   -2.2536519884  -0.3052009744  -0.6527916437
N    4.3188433121  -0.1555096528   0.2872672465
C   -3.4226125783   0.2270763197  -0.0986053587
C   -5.6310771514   1.1249727455  -0.5734527127
C   -4.4253129622   0.5864189417  -1.0014747275
C    3.2403204586  -1.0212318437   0.1222436788
C    0.9819254159  -1.5752022911  -0.4353897443
C   -3.6325178712   0.4145980116   1.2660200302
C   -5.8312250663   1.3096289251   0.7932468863
C    1.9810206395  -0.6238526036  -0.3241068293
C   -4.8383373392   0.9551608210   1.6907524922
C   -6.7050098575   1.4723647731  -1.5606833089
C    3.4544816809  -2.3641472793   0.4450432047
C    1.1751540420  -2.9058839868  -0.1211194258
C    2.4338630978  -3.2882803385   0.3214354898
C   -1.1383807059  -0.7114938734  -0.0115080586
C    4.3883381009   1.1665538869  -0.0159619275
C    5.8276662432   3.0186973054   0.0504592008
H   -4.2576820919   0.4435103418  -2.0640875699
H   -2.8830364177   0.1543615715   1.9951728976
H   -6.7612004153   1.7325939075   1.1530694675
H    1.7671756522   0.4001438103  -0.5864404935
H   -4.9961827178   1.1024970916   2.7516104820
H   -2.2438543483  -0.3866927634  -1.6596916583
H    4.4282878141  -2.6865076616   0.7933570977
H    0.3724726735  -3.6241441186  -0.2213352502
H   -7.2827605494   2.3371828133  -1.2340966034
H   -6.2954948686   1.6954072596  -2.5456609651
H   -7.4069069628   0.6441544110  -1.6811809333
H    2.6216246074  -4.3225401936   0.5769402214
H    5.1544053477  -0.5682278540   0.6765469143
H    5.1280894964   3.6559903016   0.5914499310
H    5.7743383004   3.2443210687  -1.0147231079
H    6.8356082564   3.2163679341   0.4055612185
*