! 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    0.6847643649   1.9266546556  -1.1290547847
N   -1.1728677718   0.8090586763  -0.5194893574
N   -1.2438622349  -1.4905424606  -0.1971729062
N   -3.1425132891  -0.2483290940   0.0965286059
C    2.3012434691  -0.4818346176  -1.1225309760
C    3.1851090016  -0.5359468519   0.1274451733
C    0.8285986358  -0.4319866185  -0.8314278034
C    3.0159457375   0.6482630182   1.0699748872
C    0.0719155761  -1.5344606061  -0.5085236291
C    0.1771970421   0.8440786415  -0.8519765862
C   -1.8381045487  -0.3242460886  -0.2022646162
C    3.9450576632   0.5716761369   2.2722227451
C    0.6652676471  -2.9075052585  -0.4461717280
C   -3.9033252173   0.9641519520   0.3167045602
C   -3.6505622817   1.6170643202   1.6664945526
H    2.5327172763  -1.3461564230  -1.7500926124
H    2.5776686206   0.3936163110  -1.7136132852
H    2.9873858515  -1.4627970886   0.6765596486
H    4.2307183002  -0.5951581063  -0.1926898520
H    3.1950637353   1.5789961338   0.5244826014
H    1.9807167228   0.6957231898   1.4197652371
H   -1.6519615454   1.7000989267  -0.5419075426
H    3.7957387022   1.4153149996   2.9481897043
H    4.9942111150   0.5776145417   1.9690171693
H    3.7765039945  -0.3411422249   2.8478798095
H    1.4531864738  -3.0615993280  -1.1815483370
H   -0.1062213806  -3.6594723285  -0.6031376722
H    1.1016615304  -3.0928667612   0.5379560924
H   -3.5536701336  -1.1206836157   0.3890390193
H   -3.7193601837   1.6717866470  -0.4953358197
H   -4.9534943181   0.6907287133   0.2295299838
H   -2.6137505555   1.9343909238   1.7853121049
H   -4.2793472492   2.5012383737   1.7767690504
H   -3.8881484049   0.9328569583   2.4815535891
*