! 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   -0.7493723749  -2.8084604340  -0.1149808226
O    2.6129434176   2.2852461208   0.4849560410
O    0.6360736086   3.2915726448   0.1866546516
N   -0.9153908648  -0.5515304698   0.1138926260
N    1.0891425952  -1.6519631327   0.5464495963
N   -1.4530677282   1.5686242967  -0.0204816433
N    0.8487315531   0.9919660548   0.3384288602
C    2.8714223384  -2.7593939454  -0.7657334310
C    2.0331247357  -2.7492076766   0.5079628672
C   -2.3021230741  -0.4910749487  -0.0906191563
C    3.6010504784  -1.4494217008  -1.0575999032
C   -2.6263903495   0.8617160332  -0.1712357863
C   -0.4156486711   0.7362901374   0.1562275747
C   -0.1775545739  -1.7722153158   0.1636616670
C   -3.2938846217  -1.4549874536  -0.1883448057
C   -3.9204630509   1.3076983249  -0.3588126289
C    4.5140169662  -0.9741572575   0.0649191136
C   -4.5983355160  -1.0122884736  -0.3760196265
C   -4.9107657279   0.3415201295  -0.4631356972
C    1.2936073376   2.2734744588   0.3258664694
C    3.2554087578   3.5538999004   0.4879583434
H    2.2296261759  -3.0120865539  -1.6145425809
H    3.5973334140  -3.5733467078  -0.6750508355
H    2.6740730755  -2.6604899097   1.3863202181
H    1.4977335284  -3.6912183063   0.6137316778
H    4.1909094655  -1.5848421546  -1.9676016119
H    2.8761269215  -0.6638460075  -1.2916274162
H    1.4451701564  -0.7024429458   0.6556326172
H   -3.0822662756  -2.5092676386  -0.1243573448
H   -4.1476479671   2.3636617699  -0.4188025373
H    5.2331659698  -1.7455765883   0.3506821133
H    5.0815155043  -0.0943592452  -0.2414312873
H    3.9623731693  -0.6922590871   0.9638412875
H   -5.3888310412  -1.7463588222  -0.4569086631
H   -5.9379474376   0.6465661757  -0.6114943218
H    4.3141272224   3.3511162102   0.6292991109
H    3.1203782755   4.0816795482  -0.4573178584
H    2.9057263815   4.1873344293   1.3045316744
H   -1.3403492192   2.5728887536  -0.0289919923
*