! 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    3.5630234936   1.2616749276  -0.5752900976
O    0.4646836962   1.6505326851  -0.9259273075
O    2.3677346355   0.7391921091   1.2349416531
N    0.5672286774  -0.5597687420  -0.5722861096
C    2.0061979893  -0.4787689480  -0.8243054611
C   -0.0825028431  -1.8296035260  -0.4984741508
C   -0.3761903666  -2.5020461889  -1.6902542637
C   -0.3986980883  -2.3773687355   0.7480863161
C   -0.1192702728   0.6073376958  -0.6728459881
C   -1.6172616270   0.5900286214  -0.4563466551
C    2.7297154587  -1.7899462793  -0.5411225393
C    2.6227154148   0.5908092639   0.0670401469
C   -0.9923949898  -3.7467800326  -1.6146248693
C   -1.0180506501  -3.6245452797   0.7819380383
C   -2.0833129222   1.7480274503   0.3867359194
C   -0.0308259253  -1.9126200211  -3.0252277354
C   -0.1353449456  -1.6406923281   2.0255560552
C   -1.3104958728  -4.3060067847  -0.3870658166
C   -3.2211372913   2.4652598480   0.0321654522
C   -1.4265091582   2.0840885445   1.5700098031
C   -3.7002094982   3.4882091338   0.8416589876
C   -1.8998934698   3.1069404568   2.3775453801
C   -3.0415068289   3.8124214226   2.0181101882
C    4.2945014876   2.2402599663   0.1634364941
H    2.1839367985  -0.1996672939  -1.8665488684
H   -1.9588473570  -0.3459002428  -0.0129730669
H   -2.0848900257   0.6397336535  -1.4444008284
H    2.5883481670  -2.1248921678   0.4859180726
H    2.4035559797  -2.5842553839  -1.2103784474
H    3.7986448989  -1.6529981102  -0.7070092550
H   -1.2256012984  -4.2823373461  -2.5267045856
H   -1.2720438143  -4.0641172714   1.7389476620
H   -0.4556169065  -2.5104579671  -3.8308747110
H   -0.4057479386  -0.8947422496  -3.1441864993
H    1.0485986402  -1.8781568389  -3.1908142482
H   -0.9137690206  -0.8964308488   2.2160309924
H   -0.1395096478  -2.3252851155   2.8731356378
H    0.8151762716  -1.1115392139   2.0200233327
H   -1.7893759835  -5.2757540187  -0.3417902141
H   -3.7455638579   2.2230637098  -0.8848955789
H   -0.5318676151   1.5513706197   1.8717392758
H   -4.5889436764   4.0323291249   0.5480351419
H   -1.3733188939   3.3540295518   3.2906170351
H   -3.4110136418   4.6099696242   2.6498527331
H    3.6410502333   3.0346221084   0.5249648677
H    5.0162286116   2.6610545416  -0.5317256148
H    4.8253198518   1.7963289810   1.0064329257
*