! 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  -4.4956813303   1.7025068285  -3.0241439398
O    2.2474792458   1.5361815019   0.2714904286
O    1.6948903945  -2.5687518629  -1.2976188792
N    2.1891049155  -0.6807165090  -0.1412945760
N    1.1360548150  -2.5102577574   0.8991201671
N    1.0312828235  -3.6340779846   2.7879857970
C    1.8780973423   0.3406663001   0.9142497743
C    2.8900936345  -0.0424977194  -1.2815324700
C    3.3151913203   1.2512752080  -0.5979197211
C    0.3818205367   0.4231733364   1.2108694130
C    2.7242619494   0.1605836822   2.1702854295
C    4.1065033710  -0.8237619483  -1.7536505452
C    1.9356485771   0.2638488737  -2.4352513405
C   -0.0402427984   1.6638262312   1.9897775084
C    1.6928197160  -1.9157859942  -0.2760073676
C   -1.5539678621   1.6902929630   2.2307410900
C   -2.3389649306   1.7011972720   0.9492724610
C   -0.1485055354  -2.9880487518   0.9953083011
C    1.8065971141  -2.9508144959   1.9977505101
C   -2.3864397696   2.8481850865   0.1596112888
C   -2.9832536489   0.5586220998   0.4843022981
C   -0.1950330675  -3.6544691339   2.1795302256
C   -3.0473069373   2.8594233596  -1.0583988222
C   -3.6502746350   0.5480894137  -0.7327227643
C   -3.6730062090   1.7024221818  -1.4971568375
H    4.2609738685   1.1259392496  -0.0547748685
H    3.4336483463   2.0776306931  -1.2985815600
H    0.0713539112  -0.4549342218   1.7781816991
H   -0.1529232683   0.3902309556   0.2577173576
H    3.7677468093  -0.0475002193   1.9326417051
H    2.3565222794  -0.6403706310   2.8069392441
H    2.6953390553   1.0762736706   2.7611153880
H    3.8403650846  -1.6881362350  -2.3578615963
H    4.7155493436  -1.1617012019  -0.9140079153
H    4.7287738442  -0.1729137000  -2.3708167474
H    2.4676936582   0.8128541695  -3.2139252466
H    1.5371727044  -0.6422491008  -2.8865373441
H    1.0972760283   0.8811881663  -2.1091890749
H    0.4570320854   1.6915363540   2.9622477888
H    0.2550911110   2.5713275067   1.4593336610
H   -1.7968098184   2.5766573968   2.8217237545
H   -1.8423646533   0.8255367266   2.8338024330
H   -0.8959900229  -2.7878884599   0.2458841938
H    2.8597001250  -2.7682547726   2.1427999757
H   -1.8979056831   3.7550309023   0.4968421072
H   -2.9633604172  -0.3483983932   1.0770972119
H   -1.0445298079  -4.1466606672   2.6264713392
H   -3.0724375913   3.7605300654  -1.6565127695
H   -4.1409109302  -0.3523828401  -1.0773695638
*