! 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    1.9485694954  -0.6884201219   0.7608571386
O   -2.3432948156   1.3444878736   0.1595778954
O    0.0558074638  -1.6075597103  -0.9477128140
O    6.1153018270  -1.3851007823  -0.8012329952
O   -6.1219206324   0.0972984879  -1.9589116716
O    4.6601445854   2.9271969558   0.1310481235
O   -3.6527655633  -3.0135575226   0.4490407068
O   -0.7105679267   0.2584834692  -1.8971137323
N    4.0027614970  -1.0417919350  -0.0036089047
N   -4.2081956963   0.7434236323  -0.8919026780
N    3.2602142683   1.1529101419   0.4472914729
N   -2.9599392470  -0.8416989082   0.3334391613
C   -0.1873662898   0.2840080799   0.4161401685
C    0.9394732007   0.1200123668   1.2155426711
C   -1.2243955309   1.0815898002   0.9077864853
C    1.0406708365   0.7198008772   2.4600842952
C   -1.1448564692   1.6766132932   2.1503756869
C   -0.0059387504   1.4951067838   2.9217981902
C   -0.3077806183  -0.3392159256  -0.9303872239
C    3.1217914356  -0.1487198089   0.3890831268
C   -3.2020840701   0.3559614065  -0.1413221629
C    5.1760133162  -0.5540706789  -0.3827471860
C   -5.0779534563  -0.2069336816  -1.2076335663
C    4.4455342529   1.6239621917   0.0785336333
C   -3.8378582288  -1.7826166098   0.0056221148
C    5.4734859673   0.8035686539  -0.3612943263
C   -4.9487842700  -1.5241823091  -0.7825251864
C    5.8248828894  -2.7785832900  -0.8525105912
C   -6.2749734842   1.4390646803  -2.4115089189
C    3.6152677458   3.7699820681   0.6085212492
C   -2.5206428113  -3.2780135451   1.2738153093
H    1.9281863844   0.5758361848   3.0610784329
H   -1.9686591546   2.2779550158   2.5110009502
H    0.0610527539   1.9618197330   3.8949822629
H    6.4352703438   1.1906202896  -0.6649613787
H   -5.6632536846  -2.2899873093  -1.0471330619
H   -0.0318834009  -1.9641529016  -1.8458796725
H    5.5966984813  -3.1822112218   0.1341785225
H    4.9964456324  -2.9945372204  -1.5274726125
H    6.7268969319  -3.2520674486  -1.2319341731
H   -5.4400385009   1.7525536093  -3.0384509259
H   -7.1875868225   1.4465269007  -3.0020566306
H   -6.3805809373   2.1370582469  -1.5808364899
H    3.3291100059   3.5200410501   1.6304430164
H    4.0188020728   4.7790798322   0.5857112410
H    2.7321676769   3.7214278724  -0.0286180046
H   -2.5768744407  -4.3352055574   1.5187900855
H   -1.5852202446  -3.0778027046   0.7528908622
H   -2.5467658303  -2.6947509964   2.1939389459
*