! 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   1.2171616694  -0.8309384413   2.4109255208
Cl   4.2014760326  -3.4598069825  -1.1300209760
O   -1.1072801663   0.5396473933  -1.2122481003
O   -1.2388175183  -0.0917893077   0.9210928088
N   -0.8294888791   2.7024958294   0.5754706524
N   -1.1945877645   3.5438199196  -0.3939797481
N   -2.4749693934   3.8358589301   1.4188095622
C   -0.3543763948   0.3717817432  -0.0478801961
C   -2.3414816739  -0.1713386014  -1.0982326200
C   -2.1802977844  -0.8967758626   0.2364759447
C    0.2104660534   1.7301348459   0.3788054329
C    0.7908865530  -0.6136211867  -0.2872419026
C   -3.5104924873   0.7976482967  -1.1477617536
C   -4.8468272394   0.0781695833  -1.2475020430
C    1.5369259418  -1.1820074670   0.7450117112
C    1.1467040707  -0.9536518649  -1.5890798679
C    2.5841367974  -2.0564177352   0.4949492531
C    2.1856134188  -1.8252593843  -1.8676223267
C   -1.6049082150   2.8826680601   1.6484544149
C    2.8977312813  -2.3717761874  -0.8151834498
C   -2.1791277041   4.2056769398   0.1558523806
H   -2.4148139769  -0.8834838296  -1.9263143309
H   -3.0936004545  -0.9417699435   0.8294195706
H   -1.8065829193  -1.9179672791   0.1035105588
H    0.8869534528   2.1047386914  -0.3873872966
H    0.7823593750   1.6325294947   1.2999573769
H   -3.3852405892   1.4553994637  -2.0111011302
H   -3.4967074600   1.4375862627  -0.2604575415
H   -4.9049773899  -0.5376787966  -2.1470784155
H   -5.0297795692  -0.5733661038  -0.3906629697
H   -5.6687957864   0.7932123406  -1.2868619497
H    0.5972322233  -0.5273682772  -2.4163079562
H    3.1447558924  -2.4831169137   1.3150162615
H    2.4303918242  -2.0699116905  -2.8918591435
H   -1.4941150073   2.3161699735   2.5594588546
H   -2.7031911165   4.9887558284  -0.3700394568
*