! 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   5.1348731234   0.3858846742   0.9504258685
O   -1.3129306684   0.1456201950   1.1334092321
N   -0.1559231638  -1.9474027638  -0.5571080285
N    0.6248271683  -1.7943591837   0.5178977289
N    1.8192134112  -2.5859908026  -1.1937068676
C   -1.8260978614  -0.1457763111  -0.1411114589
C   -3.3730333899   0.0948909299  -0.1332846669
C   -1.2612872652   0.7947048731  -1.2629921926
C   -3.5692615948   1.3827738696  -0.9338221717
C   -2.5060197116   1.2782806086  -2.0121536391
C   -4.0654909736   0.0806576531   1.2348846190
C   -1.5633676378  -1.6154979016  -0.5112946937
C   -0.4306999888   1.9736750026  -0.7351935867
C   -5.5373585794   0.4639948763   1.0875247305
C   -3.9731977502  -1.2743302473   1.9315121144
C    0.9586355422   1.5971498754  -0.2955997105
C    0.5723334402  -2.4171951575  -1.5703462961
C    1.3732111251   1.7122190642   1.0278641225
C    1.8787206251   1.1207517069  -1.2278785096
C    2.6541715500   1.3500948979   1.4195217068
C    3.1617644983   0.7522746094  -0.8585059048
C    1.8005813624  -2.1836664867   0.0891288278
C    3.5377993482   0.8663728014   0.4701582034
H   -3.8274644503  -0.7121423978  -0.7267406182
H   -0.6197370415   0.2310856472  -1.9471220434
H   -3.3979457394   2.2621611277  -0.3034419565
H   -4.5758995907   1.4735337633  -1.3434494955
H   -2.8127256883   0.5338055528  -2.7531724405
H   -2.3335808854   2.2101723413  -2.5541862834
H   -3.5898909896   0.8302360447   1.8748437794
H   -1.9733053837  -1.8281525687  -1.4980822357
H   -2.0532998240  -2.2847580349   0.1976716054
H   -0.9512099623   2.4921048077   0.0718361059
H   -0.3420045834   2.6960891432  -1.5519245746
H   -0.4441679783  -0.2729426079   1.2326330638
H   -6.0600649385  -0.2123888964   0.4053015784
H   -6.0480469875   0.4101256914   2.0513502369
H   -5.6710695055   1.4792586962   0.7122913618
H   -2.9467159930  -1.5669633308   2.1468799735
H   -4.4296879968  -2.0616473333   1.3250241410
H   -4.5060083116  -1.2545272335   2.8848801525
H    0.1570817454  -2.6247101441  -2.5442507915
H    0.6863316318   2.0896315171   1.7752847890
H    1.5958337919   1.0334323185  -2.2706650442
H    2.9532409334   1.4421990126   2.4553136804
H    3.8565381538   0.3799579092  -1.5992809884
H    2.6707710633  -2.1785380100   0.7262751649
*