! 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    1.1157138038   0.6257140100  -1.3495444395
N    1.0581702478  -2.2130189880  -0.7984622175
N    0.6647108848  -2.7762569170   0.3439024701
N   -0.7474090339  -3.3017954453  -1.3119331514
C    3.3647165672   0.8183179975  -0.3253891284
C    1.9899416784   0.0700975077  -0.4104245345
C    3.9732662752   0.2483140342   0.9655460136
C    1.5440068431   0.1193169584   1.0365072078
C    2.7793126969  -0.0898298035   1.8775040438
C    2.2308000383  -1.3788612585  -0.8683744856
C    3.1139220654   2.3196401748  -0.1598924649
C    4.2565103644   0.6093613026  -1.5425664361
C    0.3722656232   0.4374362614   1.5969855178
C    0.2097105790  -2.5350234344  -1.7786690869
C   -0.4207249636  -3.4178857857  -0.0094410483
H    4.6563986125   0.9617871090   1.4286521484
H    4.5649076276  -0.6444886430   0.7519972385
H    2.7498603045   0.5276974600   2.7760521338
H    2.8279209172  -1.1274082895   2.2197912024
H    3.0108848341  -1.8570978642  -0.2787011206
H    2.5612511477  -1.3799694212  -1.9066479637
H    2.4568551516   2.5519826879   0.6813190312
H    4.0598267188   2.8329420291   0.0211848924
H    2.6822058774   2.7667409026  -1.0579628552
H    5.1596900771   1.2167645779  -1.4535686301
H    4.5854903840  -0.4243545685  -1.6582877067
H    3.7557903935   0.9102614939  -2.4654486175
H    0.7928805417   1.4738564370  -1.0266552562
H    0.3309698944  -2.1962069501  -2.7955979147
H   -0.9967808518  -3.9942872447   0.6978102447
C   -0.9696305781   0.7063434278   1.0646286577
C   -3.5866871294   1.2872371285   0.2603524769
C   -1.5231131861   0.1202429756  -0.0753789152
C   -1.7873811720   1.5704529564   1.8026794060
C   -3.0801615562   1.8714589531   1.4103283451
C   -2.8161765517   0.4073991448  -0.4815892808
H   -0.9543934002  -0.5802012306  -0.6622670463
H   -1.4026702780   2.0245918370   2.7079582382
H   -3.6834795455   2.5485682698   1.9998387922
H   -3.2178561616  -0.0661441848  -1.3673201203
Cl  -5.2047183647   1.6458799548  -0.2442250002
H    0.4118437318   0.5491475667   2.6785039505
*