! 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    1.1418617023  -1.5070337263   1.0253234309
O   -2.2622563218  -0.2152763905  -1.4661244384
O    0.5298674326  -0.9326241593  -1.0452636930
O   -0.4170769845   3.6369394944  -1.1848770622
N   -0.1496509742   1.6228797764  -0.1651380608
N    1.6502475196   2.7206865008  -1.2162177139
N    3.6112441404   3.6294241856  -1.6363544985
C    0.7182531551   0.7789657664   0.6454862703
C    0.4286975277   0.9061294023   2.1452293709
C   -1.5912952828   1.5235397021   0.0796415675
C    0.7434284615  -0.6500622224   0.1052839343
C    0.2789950645   2.7006136864  -0.8577434962
C    0.5105147722   2.3466998921   2.6257293558
C   -2.1328412488   0.1693415265  -0.1789349600
C    1.3667646907  -2.8777143948   0.6511520442
C    0.1022613850  -3.7082476422   0.7047325038
C   -2.5735859726  -0.8157577518   0.6418420278
C   -0.5418219961  -3.7331357217   2.0820278731
C    2.4237346071   1.7312728749  -1.7861870194
C    2.4201510127   3.8458981236  -1.1694169621
C   -2.9928938697  -1.8858518069  -0.2045377903
C   -2.7707630783  -1.4628299268  -1.4697476319
C    3.6222373160   2.3179046731  -2.0358521050
C   -1.7458214527  -4.6108854552   2.2123589005
C   -2.3106815477  -5.3383780498   1.2550794700
H    1.7467897675   1.1280928568   0.5167602047
H   -0.5367090663   0.4675041448   2.4054451582
H    1.1775027454   0.3188903446   2.6755076455
H   -2.0933089661   2.2512474210  -0.5550271896
H   -1.8232426342   1.8049053633   1.1084567593
H   -0.2618845176   2.9867696143   2.1971445723
H    0.3931823810   2.3880288927   3.7086696346
H    1.4787860992   2.7913064354   2.3871263641
H    2.0967508091  -3.2397337127   1.3755144972
H    1.8245500856  -2.9254368659  -0.3378992699
H    0.3904190580  -4.7220465685   0.4104110597
H   -0.6095615075  -3.3575007173  -0.0459289900
H   -2.6053924177  -0.7833303588   1.7194336446
H   -0.8286310482  -2.7200590767   2.3836612635
H    0.1953431326  -4.0508482203   2.8290081399
H    2.0489970913   0.7453096722  -1.9991202449
H    2.0516331924   4.7755092148  -0.7647689025
H   -3.3954081021  -2.8398358562   0.0944860673
H   -2.9299784949  -1.9174264038  -2.4345931359
H    4.4905564135   1.8670466301  -2.4899869693
H   -2.1861386054  -4.6351165419   3.2054142658
H   -3.1865709889  -5.9414345758   1.4592270768
H   -1.9343702901  -5.3713523788   0.2398901108
*