! 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  -5.5699050529   3.1238884202   1.7480298311
O    2.1180125494   1.3217483284   0.8697216952
O    3.7222234350  -2.4244488321  -0.9441672631
N    2.5710832361  -0.6070754671  -0.2222000535
N    1.5997302988  -2.7492246016  -0.2038948292
N   -0.2438842095  -3.8848779419  -0.6008845394
C    1.5914492648   0.0226899866   0.7140582054
C    3.6421489585   0.3498717495  -0.5851292152
C    2.9295532713   1.6486277829  -0.2316248959
C    0.1565794563   0.0980928517   0.1810876000
C    1.6041225723  -0.6246116706   2.0924566534
C    4.8843837879   0.1682335631   0.2854846696
C    3.9918504138   0.3282227930  -2.0656641766
C   -0.0304283809   0.6516434530  -1.2251465369
C    2.7282533629  -1.9114219355  -0.4794447694
C   -1.4568481195   0.4514570685  -1.7478383084
C   -2.5001486660   1.1099942014  -0.8897072352
C    1.5867245056  -3.7929913304   0.6897253940
C    0.4836177432  -2.8730600264  -0.9721447086
C   -2.6846474565   2.4904907196  -0.9304935707
C   -3.2857305319   0.3693705477  -0.0114339462
C    0.4289299488  -4.4623387287   0.4424627374
C   -3.6223946444   3.1174135817  -0.1250149583
C   -4.2292228273   0.9774277025   0.8043764419
C   -4.3894985586   2.3513039099   0.7394357437
H    3.6246216901   2.4349066613   0.0645534597
H    2.3415037912   2.0204776366  -1.0780374010
H   -0.3920545959   0.7201970137   0.8932979795
H   -0.3038168687  -0.8884683705   0.2562783161
H    1.0723562443   0.0173161351   2.7957239718
H    2.6219387412  -0.7591989602   2.4598809291
H    1.1016384550  -1.5893784931   2.1005444975
H    5.6188390573   0.9363016062   0.0384541753
H    5.3557872768  -0.7995183057   0.1253289842
H    4.6515630330   0.2646416724   1.3469513599
H    4.5390821972   1.2396468749  -2.3132092925
H    4.6226072531  -0.5149982411  -2.3363652029
H    3.0955487939   0.3048861511  -2.6877241522
H    0.2073240940   1.7177626035  -1.2482514362
H    0.6564856025   0.1692638955  -1.9267671722
H   -1.6713656344  -0.6179306598  -1.8239503763
H   -1.5126835927   0.8485566693  -2.7640868480
H    2.3703012931  -3.9438124050   1.4135197084
H    0.2758471535  -2.2063996849  -1.7950021922
H   -2.0913224490   3.0945287700  -1.6071011758
H   -3.1676177116  -0.7064768994   0.0405364846
H    0.0434809184  -5.3266464561   0.9601111754
H   -3.7549473747   4.1898744921  -0.1754314059
H   -4.8306232396   0.3821947551   1.4783353181
*