! 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   5.1245548396   0.4897505325   0.9295435472
O   -1.3221653432   0.0301457286   1.1274957996
N   -0.0596749840  -1.9957906116  -0.5606165108
N    0.7066025903  -1.8192847319   0.5212432334
N    1.9434528608  -2.5579647315  -1.1844165871
C   -1.8101855202  -0.2638986416  -0.1561295492
C   -3.3633345833  -0.1169476290  -0.1612899955
C   -1.3020345379   0.7239368811  -1.2635825511
C   -3.6330248186   1.2036130629  -0.8773994078
C   -2.5794775156   1.1974288453  -1.9722819450
C   -4.0820239027  -0.3364447634   1.1796275559
C   -1.4805056485  -1.7178207816  -0.5262684460
C   -0.4982046507   1.9115340766  -0.7165580050
C   -4.1081175361   0.8910622453   2.0858102144
C   -5.5109262913  -0.8172992983   0.9322724809
C    0.9024536413   1.5670925274  -0.2869568402
C    0.6933763944  -2.4325535102  -1.5700550578
C    1.3219083207   1.6923028791   1.0339968129
C    1.8305531418   1.1197233913  -1.2246858016
C    2.6164667301   1.3718510341   1.4167440349
C    3.1272426620   0.7919844384  -0.8643564726
C    1.8987888413  -2.1660359043   0.1005641954
C    3.5086741716   0.9183295890   0.4608690696
H   -3.7323646602  -0.8995823337  -0.8380436806
H   -0.6611349709   0.1991841743  -1.9784233802
H   -3.4843873343   2.0576871355  -0.2115704949
H   -4.6514867725   1.2713241599  -1.2638941928
H   -2.8647227620   0.4846741376  -2.7517989688
H   -2.4488864430   2.1643911767  -2.4622123103
H   -3.5594080029  -1.1365242291   1.7148189847
H   -1.8722665020  -1.9525226615  -1.5155852692
H   -1.9493548318  -2.4023523495   0.1852257881
H   -1.0308609443   2.3973007719   0.1025965978
H   -0.4316146295   2.6533670677  -1.5183854828
H   -0.4354916010  -0.3485051963   1.2291791432
H   -3.1187274870   1.3152882528   2.2452598830
H   -4.7475025111   1.6774264477   1.6777918739
H   -4.5158962913   0.6294630919   3.0647587074
H   -5.5304383887  -1.7560055840   0.3744974528
H   -6.0895316725  -0.0850671656   0.3637357171
H   -6.0392634213  -0.9859750407   1.8732093815
H    0.2921093801  -2.6511750698  -2.5470953711
H    0.6287484371   2.0460936529   1.7868817457
H    1.5446705843   1.0226111596  -2.2651170955
H    2.9184784451   1.4734046008   2.4504675640
H    3.8270949508   0.4408577231  -1.6101318872
H    2.7626169888  -2.1297485980   0.7450330427
*