! 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   6.0871262465   1.5138047438  -0.4425207823
O   -2.5026045556  -0.8089621864  -1.3125989574
N   -2.7608594656   1.5102631387   0.2867490652
N   -1.8134150492   2.4466680246   0.3757936309
N   -3.5250576395   3.1888786264  -0.8588962874
C   -1.8270627326  -0.7571792677  -0.0719481913
C   -1.7759220988  -2.1774442765   0.5309241266
C   -0.3407368787  -0.4164554725  -0.3115015412
C   -0.4973593531  -2.8205858979  -0.0565933416
C    0.1784747962  -1.7308989554  -0.8993320560
C   -3.0650667086  -3.0165202335   0.4278290203
C   -2.5924480030   0.1927183959   0.8569200489
C    0.4313883439  -0.0122464132   0.9551005694
C   -3.2853561926  -3.7257076781  -0.9069964472
C   -3.0984469257  -4.0468145949   1.5548017888
C    1.8511659108   0.3648301851   0.6413392744
C   -3.7718360195   1.9642374056  -0.4565319758
C    2.1267944128   1.5778290155   0.0119128431
C    2.9181481344  -0.4779815086   0.9352685159
C    3.4212017424   1.9397062920  -0.3242580351
C    4.2228425875  -0.1339624523   0.6083960233
C   -2.3156831170   3.4343640338  -0.3214367390
C    4.4623807721   1.0741424666  -0.0236603746
H   -1.6077735808  -2.0253542530   1.6032891597
H   -0.2545062517   0.4110329144  -1.0257956764
H   -0.7090660633  -3.7039741803  -0.6568230841
H    0.1600597629  -3.1535623326   0.7473530354
H    1.2671835063  -1.7995743502  -0.8856449083
H   -0.1221788203  -1.8162351295  -1.9446928871
H   -3.9151881808  -2.3422483055   0.5846216131
H   -2.1088094184   0.2992790311   1.8261708561
H   -3.5906349574  -0.2072440951   1.0412090933
H    0.4203500549  -0.8192567313   1.6925618204
H   -0.0530579405   0.8465745956   1.4212174050
H   -2.2163210250  -0.0735651968  -1.8640711268
H   -2.6027891492  -4.5678870362  -1.0360492088
H   -4.2961312704  -4.1369315534  -0.9460106374
H   -3.1654967139  -3.0649301877  -1.7620214992
H   -2.2460516438  -4.7286571901   1.4965621844
H   -4.0031825025  -4.6562364375   1.5077681773
H   -3.0736611968  -3.5733212381   2.5382446798
H   -4.6558535731   1.3824142362  -0.6640024362
H    1.3143023044   2.2584966028  -0.2166505104
H    2.7372131658  -1.4236964918   1.4319855517
H    3.6135905288   2.8861164432  -0.8115814899
H    5.0379055039  -0.8046183662   0.8453152081
H   -1.7915994970   4.3697666648  -0.4424855427
*