! 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    0.1643882969  -1.0257814310   0.1801085835
O   -2.0801183386   0.0399416655  -1.9384131656
O   -0.6972402917  -0.8446470527   2.2362005940
O   -0.5230705241   3.1712280841  -1.7745597333
N   -0.5374584635   1.6830177820  -0.0598337162
N    1.4744438684   2.3646252746  -1.0781834005
N    3.5173580638   3.1032047703  -1.4333259847
C    0.1228625280   1.1326064021   1.1197828049
C   -0.1984374168   1.9103976478   2.3939210080
C   -1.9967129299   1.6019453279  -0.0867514448
C   -0.2014360502  -0.3540322388   1.2559259515
C    0.0592491437   2.4408437284  -1.0039425932
C    0.1595106301   3.3829824912   2.2808745599
C   -2.4789968051   0.3295862224  -0.6816095308
C   -0.0714450612  -2.4423038475   0.1380071306
C    0.9886471051  -3.2272298166   0.8862879235
C   -3.2885518471  -0.6509690029  -0.2154888705
C    0.7323519558  -4.7294098915   0.7501901274
C    2.2795443241   1.2494474335  -1.1791191332
C    2.2786685503   3.4502668733  -1.2603054445
C   -3.3953961846  -1.6135775132  -1.2658639226
C   -2.6354384277  -1.1424595021  -2.2796881310
C    3.5293412040   1.7332733539  -1.3978441941
C    1.7537133375  -5.5390560430   1.4824217212
C    1.4909811492  -6.3553532371   2.4958085758
H    1.2030680883   1.1932343490   0.9774994953
H   -1.2465439119   1.7985732061   2.6776581882
H    0.3813630788   1.4592654932   3.2012472593
H   -2.3916856870   2.4606202217  -0.6283920051
H   -2.3875329620   1.6793973725   0.9273736393
H   -0.4638509696   3.9105321174   1.5575592576
H    0.0193667624   3.8790937823   3.2413006793
H    1.2035145028   3.5245218296   1.9937866481
H   -0.0557112629  -2.6905266565  -0.9228075363
H   -1.0703717069  -2.6628603991   0.5184139511
H    0.9894935585  -2.9563472456   1.9440450095
H    1.9770356917  -2.9820252969   0.4877679576
H   -3.7499377592  -0.6878945925   0.7584627019
H    0.7500565314  -4.9997820006  -0.3111728579
H   -0.2674800606  -4.9716743693   1.1207681461
H    1.8980435612   0.2446460655  -1.1214319352
H    1.8956033822   4.4585095208  -1.2319915423
H   -3.9556733910  -2.5344666973  -1.2584080864
H   -2.4057639659  -1.5186153356  -3.2638623987
H    4.4364904214   1.1666654047  -1.5375592497
H    2.7826131270  -5.4264026203   1.1497797933
H    2.2753193035  -6.9121838624   2.9930262285
H    0.4823244280  -6.5014389495   2.8665229097
*