! 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   5.1837606086  -0.9157396688  -0.7084375371
N   -3.8183422668   0.6390449625   0.1687287435
N   -4.2901002793   0.7897461335   1.4103039725
N   -5.7427636988  -0.3620979494   0.1563639284
N   -1.8947366464  -2.0725309592  -0.9514710256
C   -1.3231269422   0.2661679929   0.0615711649
C   -1.1086411783   0.0880273155   1.5841771043
C   -2.5472396656   1.1788883143  -0.2364471157
C   -0.1208975095   0.9108493125  -0.6270783640
C   -0.1865990380  -1.0592690916   2.0041628352
C    1.1772505777  -1.0545064052   1.3712841606
C   -1.6179243291  -1.0439937923  -0.5180474620
C    0.5816184916   0.2902507041  -1.6523128496
C    0.2716630465   2.1858386885  -0.2238121260
C    2.0642471056  -0.0038057812   1.5953956580
C    1.5746111797  -2.0804495253   0.5223317411
C    1.6651775672   0.9202266094  -2.2482021628
C    1.3453931992   2.8200083207  -0.8273589167
C   -4.6977677957  -0.0490793926  -0.5676066340
C    2.0509270093   2.1867606015  -1.8404242452
C    3.2956976919   0.0439555952   0.9667757668
C    2.8088389072  -2.0557008586  -0.1126388346
C   -5.4420915697   0.1736330408   1.3560957048
C    3.6542078847  -0.9837787540   0.1073373449
H   -2.0742676767  -0.0789137399   2.0623136807
H   -0.7387799878   1.0368171668   1.9763822952
H   -2.4099210788   2.1324079451   0.2694174590
H   -2.5931064661   1.3750437946  -1.3064628382
H   -0.6779498070  -2.0133695129   1.8011692327
H   -0.0906647433  -1.0015854211   3.0916035328
H    0.3055499855  -0.6992556139  -1.9926619762
H   -0.2479759896   2.6984228437   0.5767716598
H    1.7878319785   0.8054817679   2.2608485645
H    0.9066142809  -2.9123327897   0.3334649682
H    2.2088026433   0.4118252585  -3.0337679280
H    1.6333485696   3.8100666956  -0.4980955671
H   -4.5368486882  -0.2831396938  -1.6085234618
H    2.8950415320   2.6773131571  -2.3073983916
H    3.9647665283   0.8759669976   1.1403421461
H    3.0956035724  -2.8586241937  -0.7784586972
H   -6.0948948492   0.1120559205   2.2128889320
*