! 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
Cl  -2.6724912046  -3.4775481125  -0.1990606058
F    0.8288322664   1.0218355019  -1.0269117168
F    2.3124895673   1.6822032373  -2.4300033353
F    2.2591195837  -0.3755678544  -1.8215283440
F   -4.1401421586   1.2582750368  -2.0359707026
F   -5.0066808796   1.6389374763  -0.1079791692
F   -3.2641456869   2.7323970717  -0.7345429810
O    3.5384110736  -2.1184533396   0.4700385950
N    1.5289748871  -1.2723085216   1.0587790023
N   -1.2141405859  -0.1316239805   1.3134477900
C   -0.5243398014  -2.3815607535   1.7924769499
C    0.8335552276  -2.5410986750   1.1139655092
C   -1.4238214746  -1.4227782536   1.0735753513
C    3.3511973097   0.2391751212   0.7248186800
C    2.8149012755  -1.1660086733   0.7159740989
C    3.0475385771   1.1937003797  -0.2477512338
C   -2.4168165193  -1.8126923684   0.1736481236
C   -2.9748862939   0.4741984035  -0.1567221800
C   -3.2107187014  -0.8621937519  -0.4386031168
C    4.2274467142   0.5705459410   1.7513573870
C    3.5984742704   2.4675355872  -0.1638226543
C   -1.9496846329   0.7926593680   0.7195419944
C    2.1154044126   0.8793771128  -1.3808866142
C    4.7686656797   1.8432486528   1.8359181203
C    4.4507382668   2.7934707257   0.8786420375
C   -3.8432765628   1.5306635257  -0.7613653272
H   -0.9774133337  -3.3678886613   1.8732202090
H   -0.3773173898  -2.0134360598   2.8094126529
H    1.4209949215  -3.2633117158   1.6826425424
H    0.7093294710  -2.9495507927   0.1074105346
H    1.0141161338  -0.4396379811   1.3093800118
H   -3.9922108146  -1.1688986879  -1.1215784188
H    4.4793023619  -0.1703701123   2.4991705462
H    3.3737654254   3.2177461920  -0.9093756334
H   -1.7103930826   1.8193749341   0.9662337432
H    5.4390203423   2.0900059342   2.6482542383
H    4.8689445406   3.7892179939   0.9351176358
*