! 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   5.0228162317   3.4306366586  -0.5366743072
O   -2.0048466720  -1.3471119196   1.3764676711
N   -0.6295999997  -2.9366715338  -0.6126804704
N    0.4826310712  -2.7558455035  -1.3305140461
N    0.8382816894  -4.2587563092   0.2879618720
C   -1.9708953547  -0.9336936030   0.0304031562
C   -3.2446666541  -0.1482091280  -0.4444193903
C   -0.7777484874   0.0443202477  -0.1497660130
C   -2.7030468315   1.1812561117  -0.9955173319
C   -1.4086360878   1.4308873591  -0.2369164930
C   -4.3637011879   0.0175212713   0.6029033303
C   -1.8296606337  -2.1724888470  -0.8671974386
C    0.3287772152  -0.0634885103   0.9024116254
C   -4.0619698232   0.9990971881   1.7316888592
C   -5.6641682076   0.4179116960  -0.0910377277
C    1.5035217633   0.8093683397   0.5581677546
C   -0.4010819605  -3.8302904301   0.3509307452
C    2.3853686873   0.4405060828  -0.4562530257
C    1.7345558647   2.0108766688   1.2206620182
C    3.4662200936   1.2369472888  -0.7994675948
C    2.8102199595   2.8245619851   0.8914395432
C    1.3341210688  -3.5692898661  -0.7567682594
C    3.6698235242   2.4276529093  -0.1186581031
H   -3.7018880581  -0.7129195722  -1.2647824199
H   -0.3303138741  -0.1676457877  -1.1274443616
H   -3.4164870618   2.0028935554  -0.9078406699
H   -2.4839173511   1.0797403709  -2.0616816530
H   -0.7599639119   2.1518495433  -0.7365629065
H   -1.6109715060   1.8218426890   0.7640009933
H   -4.5568573527  -0.9638020929   1.0541255193
H   -1.8133599672  -1.8863696459  -1.9179183835
H   -2.6876145573  -2.8343892280  -0.7275006588
H    0.6727910112  -1.0959119476   0.9959150962
H   -0.0602298853   0.2238701189   1.8806818586
H   -2.8111922406  -1.8486091457   1.5378300226
H   -3.9589778432   2.0213699956   1.3613520701
H   -4.8833532443   1.0070783917   2.4512549450
H   -3.1551246835   0.7473706027   2.2787992390
H   -5.9548695031  -0.3074288563  -0.8534168116
H   -5.5826288793   1.3926051952  -0.5775786403
H   -6.4841790485   0.4842038610   0.6266762940
H   -1.1548286099  -4.1460223422   1.0546075364
H    2.2289737767  -0.4889492683  -0.9917654396
H    1.0675192240   2.3253319813   2.0145350729
H    4.1424107863   0.9284173844  -1.5856102743
H    2.9716420029   3.7535404523   1.4218895841
H    2.3490941926  -3.6707474048  -1.1096108180
*