! 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    1.4023482609  -2.3054165723  -0.1214163955
O   -2.8460329279   2.2156830841  -0.5524021517
O    1.5114562548  -0.6378415843   1.3603578433
O    1.8599148467   0.7340533934  -1.3182867297
N   -0.1271728246   0.8743037800  -0.2562665595
N    1.0468756241   2.8108082976  -0.9220545271
N    0.5733393220   4.9062120766  -1.4049068651
C   -0.2207786972  -0.5817171239  -0.2992686437
C   -0.5401561328  -1.1479272647  -1.6822864856
C   -0.9209553431   1.5434737707   0.7759930565
C    1.0069897712  -1.1624011257   0.3994962649
C    0.9642326887   1.4015289526  -0.8453955446
C   -1.7953136848  -0.5399937349  -2.2890373897
C   -2.3770861808   1.5066527334   0.4978288190
C    2.5384398868  -2.9716575412   0.4557650848
C    2.1834539765  -3.7908413712   1.6782985508
C   -3.4006528497   0.8593720739   1.1053947488
C    1.1414062827  -4.8770158909   1.4124475592
C    2.2326015083   3.5071929949  -0.8437023067
C    0.0836403061   3.7117030675  -1.2784128871
C   -4.5805785278   1.1944072076   0.3735040439
C   -4.1780984438   2.0154120749  -0.6218316069
C    1.9116111267   4.7945625838  -1.1249940642
C    0.8510468914  -5.6685356408   2.6467145028
C    1.1250469882  -6.9569850331   2.8099651656
H   -1.0660413362  -0.8462622427   0.3461380346
H    0.3018204935  -1.0267022397  -2.3634553310
H   -0.6929472454  -2.2220736773  -1.5662457737
H   -0.5682541330   2.5651509879   0.9097841528
H   -0.7461163742   1.0404033997   1.7294697156
H   -2.6544079331  -0.6330426990  -1.6209801950
H   -1.6706572121   0.5141620555  -2.5340511733
H   -2.0480755131  -1.0572626815  -3.2158963082
H    3.3193737404  -2.2453504341   0.6866786032
H    2.9070032940  -3.6154489761  -0.3429598937
H    1.8562207179  -3.1385001885   2.4918772812
H    3.1128857842  -4.2572093912   2.0178632485
H   -3.3242397197   0.2186625091   1.9693998886
H    1.4915831961  -5.5394056075   0.6160480069
H    0.2145112881  -4.4163255288   1.0574462838
H    3.1632183861   3.0358733767  -0.5787415690
H   -0.9400863571   3.4275044403  -1.4580054243
H   -5.5888863941   0.8651372186   0.5643225671
H   -4.7015440790   2.5190114685  -1.4183557631
H    2.5694609485   5.6488258415  -1.1411222073
H    0.3967017989  -5.1198147896   3.4679728442
H    0.9001521556  -7.4716190319   3.7355561954
H    1.5790175759  -7.5493018689   2.0234014020
*