! 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   5.4597587501  -2.9933783419   0.5021175565
O   -1.8186577510   1.2842975419  -1.7053825189
N   -1.0469133291   2.7662218006   0.7413168904
N   -0.5561426832   3.3960932954  -0.3294737492
N    0.5847100097   3.9799860751   1.4984045114
C   -1.8483395970   0.7234382224  -0.4166429260
C   -2.9336442533  -0.3670223290  -0.3919165293
C   -0.5630474206  -0.0569335556  -0.0165538135
C   -2.5983186355  -1.1760155857   0.8564349453
C   -1.0606329238  -1.1851199545   0.9160092632
C   -4.3956133339   0.0819549621  -0.5788000114
C   -2.1401302047   1.8241613341   0.6195472182
C    0.2113437655  -0.5914531741  -1.2290280941
C   -5.1447813697   0.3987504768   0.7140776113
C   -5.1722657888  -0.9775136836  -1.3578649443
C    1.5187255210  -1.2094751921  -0.8195299677
C   -0.3545658131   3.1208521482   1.8229260606
C    2.5847756983  -0.3965435338  -0.4352407712
C    1.7062999101  -2.5878138916  -0.7885520263
C    3.7956711294  -0.9322732207  -0.0290775526
C    2.9117200676  -3.1462170766  -0.3835517358
C    0.4207881976   4.1122408391   0.1712303177
C    3.9480384717  -2.3105807430  -0.0045576784
H   -2.6901682420  -0.9978236131  -1.2571491188
H    0.1240089546   0.5969404773   0.5282122362
H   -3.0145540591  -2.1834954103   0.8211971116
H   -3.0113535331  -0.7065865012   1.7516812994
H   -0.7028361675  -1.0493852231   1.9372553536
H   -0.6713016461  -2.1510833430   0.5895156868
H   -4.3852496005   0.9895487345  -1.1929992123
H   -2.2997549958   1.4068045217   1.6127656745
H   -3.0375785358   2.3788137390   0.3398436441
H    0.4142452166   0.2243589465  -1.9253581414
H   -0.3908577384  -1.3241394814  -1.7729048688
H   -1.2691104343   2.0825714210  -1.6880339256
H   -6.1319861281   0.8043220911   0.4837908906
H   -4.6428378920   1.1324542464   1.3448874284
H   -5.3004689791  -0.4974048916   1.3183955112
H   -6.2099018782  -0.6751260545  -1.5138819899
H   -5.1881448288  -1.9318791677  -0.8252157368
H   -4.7322643755  -1.1556429590  -2.3408307387
H   -0.5665802679   2.7356418990   2.8080027790
H    2.4757951762   0.6818878660  -0.4586408726
H    0.9024560249  -3.2479632394  -1.0915049055
H    4.6098905377  -0.2814641414   0.2603806828
H    3.0355817540  -4.2207925452  -0.3680138297
H    1.0334899995   4.7516010656  -0.4449505845
*