! 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   -0.7444452278  -2.5594178370   0.4080412603
O    2.4161933018   2.7487160189   0.2134229938
O    0.3874445338   3.5810142668  -0.2264471488
N   -0.9585871872  -0.3089961355   0.1858559009
N    1.0990463826  -1.2704534081   0.7086167429
N   -1.5826563117   1.7521977829  -0.2193652884
N    0.7392237788   1.3316429896   0.1984737163
C    3.0874506776  -2.3863830052  -0.2164860659
C    2.0568985084  -2.3383426954   0.9035378322
C   -2.3480222053  -0.3310111434  -0.0196684887
C    4.1339111092  -3.4701235579   0.0053188179
C   -2.7252275021   0.9859906252  -0.2746826515
C   -0.5123713960   0.9930185653   0.0586340907
C   -0.1846797363  -1.4804155599   0.4397350512
C   -3.3029636751  -1.3369697399  -0.0010300721
C   -4.0332113754   1.3551094881  -0.5219001255
C    5.1839097012  -3.4997983647  -1.0949055083
C   -4.6214814414  -0.9717092642  -0.2480489691
C   -4.9856095186   0.3469383889  -0.5055596302
C    1.1038521928   2.6293360864   0.0379170460
C    2.9725479831   4.0509324136   0.0772813485
H    3.5824267088  -1.4126385031  -0.2938120522
H    2.5761013619  -2.5529497449  -1.1693567158
H    2.5565866867  -2.1813442477   1.8626402585
H    1.5255086046  -3.2859213793   0.9755438296
H    4.6237722349  -3.3131209411   0.9711957772
H    3.6421423464  -4.4455197157   0.0682665516
H    1.4383394672  -0.3107062370   0.6563240234
H   -3.0538757568  -2.3659976272   0.1946265733
H   -4.2970034969   2.3856219911  -0.7176367089
H    4.7328983778  -3.6861766026  -2.0715389029
H    5.7206318504  -2.5509933637  -1.1570385858
H    5.9230231970  -4.2830187886  -0.9205395653
H   -5.3822520698  -1.7406861865  -0.2390321446
H   -6.0224035584   0.5906509330  -0.6945271297
H    2.8210836640   4.4550070000  -0.9245311671
H    2.5632991944   4.7471010588   0.8104209943
H    4.0392627691   3.9392036345   0.2544934184
H   -1.5090074317   2.7502068399  -0.3613941477
*