! 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  -5.3537389212  -0.8701906249   0.0441895239
O    3.1101822394   1.5756669955   0.6247501258
O    2.2881831754  -1.9834130229  -1.8767501719
N    2.5843883478  -0.4364672643  -0.2435068523
N    0.6108496935  -1.7080892689  -0.3742968439
N   -0.9121719495  -2.6735149003   0.8874790127
C    2.0592319124   0.6410328680   0.6590493773
C    4.0012599510  -0.1724716061  -0.5906609126
C    4.3152691135   0.8655711547   0.4818794427
C    0.8196747382   1.3192207892   0.0839476401
C    1.8535006768   0.1575198410   2.0938355865
C    4.8901871035  -1.3955339973  -0.4293428496
C    4.1474077443   0.4486353351  -1.9787879882
C    0.3667699477   2.5519727615   0.8579612727
C    1.8974941529  -1.3786757997  -0.9010856904
C   -0.8926237216   3.1725186784   0.2439780410
C   -2.0431429181   2.2058646616   0.1829748608
C   -0.5632679846  -1.6772532281  -1.0892410609
C    0.3421247527  -2.3406143456   0.8006167865
C   -2.4909447502   1.6896286779  -1.0287032934
C   -2.6545619067   1.7570298059   1.3522224987
C   -1.4906431649  -2.2533121952  -0.2797904273
C   -3.5131574549   0.7528606432  -1.0836905671
C   -3.6733093099   0.8185033963   1.3199079611
C   -4.0928842737   0.3216934847   0.0958992265
H    4.6236894059   0.3908764821   1.4227714979
H    5.1015897148   1.5568659583   0.1784944549
H   -0.0045447676   0.6073012778   0.0689142326
H    1.0204397898   1.5920983982  -0.9571966936
H    1.8785115586   1.0105167038   2.7720030849
H    2.6321140692  -0.5374099054   2.4086908162
H    0.8912872993  -0.3306831715   2.2312411163
H    4.7028241752  -1.9028407851   0.5182958407
H    5.9349932329  -1.0790293473  -0.4326061576
H    4.7657087826  -2.1146004952  -1.2361258598
H    5.1929073596   0.7080040448  -2.1532848780
H    3.8426685434  -0.2358790192  -2.7671250953
H    3.5593843554   1.3627975167  -2.0723039709
H    0.1594575769   2.2898741592   1.8987888963
H    1.1534483508   3.3086435562   0.8775866430
H   -0.6664620092   3.5373862593  -0.7609837946
H   -1.1726986318   4.0482039188   0.8351803839
H   -0.6324102990  -1.2273762791  -2.0650361328
H    1.1090152698  -2.5536339524   1.5285255665
H   -2.0329064738   2.0172378085  -1.9543863488
H   -2.3316480308   2.1410486609   2.3130122219
H   -2.5441267019  -2.3810172809  -0.4710785818
H   -3.8425842784   0.3614613308  -2.0368692344
H   -4.1325134275   0.4807407266   2.2393242689
*