! 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   5.5630243294   0.1195436947   3.2059683469
N   -2.5658252616   0.7035460484   0.4503339222
N   -1.7677038001   1.1504688327   1.4263121280
N   -3.0286501140   2.8154056718   0.6208002652
N   -1.6043292212  -3.4161216284  -1.7201272449
C   -1.3955547425  -0.8966560402  -1.0509495998
C    0.0167877454  -0.6796582915  -0.4669083093
C   -2.5190396698  -0.6603006007   0.0011695436
C   -1.6784078570  -0.0174291923  -2.2667257732
C    0.3977729103  -1.6372486513   0.6631507186
C    1.6916018504  -1.2186891076   1.3027399460
C   -1.5094846373  -2.3045596992  -1.4413088596
C   -1.0451690147   1.2108297902  -2.4278886288
C   -2.6566809733  -0.3916671212  -3.1861610554
C    1.7054438254  -0.1997668844   2.2531617870
C    2.9000580060  -1.8078349023   0.9472986529
C   -1.3783708103   2.0423310816  -3.4891220338
C   -2.9862823505   0.4368217876  -4.2475851271
C   -3.3090936569   1.7093165630  -0.0219384583
C   -2.3479999630   1.6595763939  -4.4025000175
C    2.8881379353   0.2177295393   2.8421266223
C    4.0954161568  -1.4023392503   1.5248395999
C   -2.0797299115   2.4189621491   1.4924866862
C    4.0773423982  -0.3913417383   2.4710625569
H    0.0837785520   0.3427182977  -0.0965301819
H    0.7423093172  -0.7676338250  -1.2783588283
H   -3.4849679541  -0.9047963319  -0.4378679926
H   -2.3879891231  -1.3038472984   0.8690062039
H    0.4875882259  -2.6568351219   0.2820888851
H   -0.3800158255  -1.6544334350   1.4291562384
H   -0.2875261336   1.5431826758  -1.7316440297
H   -3.1736479423  -1.3391231921  -3.0863701571
H    0.7754260761   0.2784305031   2.5396163855
H    2.9179578828  -2.6011309238   0.2095492913
H   -0.8750941219   2.9944234649  -3.5956839417
H   -3.7436530600   0.1234920384  -4.9542590830
H   -4.0324503599   1.5844176105  -0.8130806872
H   -2.6047876684   2.3080030839  -5.2300104067
H    2.8787663768   1.0054830151   3.5835187753
H    5.0255518168  -1.8746195016   1.2382847813
H   -1.6084679028   3.0836698957   2.1999427300
*