! 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  -4.6820973278   1.7766828289  -2.9041405280
O    2.4582864428   1.4179027668   0.4219502340
O    2.6101759237  -2.7666139736  -0.9973572209
N    2.0790720359  -0.7077527209  -0.2037534650
N    1.4792623027  -2.6528187276   0.9676356205
N   -0.1237684128  -3.5680512266   2.1669359102
C    1.8521020797   0.2527106299   0.9225901659
C    2.5483867127   0.0145222890  -1.4103665186
C    2.2468055270   1.4450446845  -0.9681296751
C    0.3525604087   0.4866419063   1.1611952576
C    2.5955406582  -0.1152466775   2.1950259480
C    4.0510493941  -0.1534617729  -1.6290486892
C    1.7558164997  -0.3451763486  -2.6572814875
C    0.0289809466   1.7814614682   1.8960919832
C    2.1147660766  -2.0432663452  -0.1601855458
C   -1.4694424056   1.9102270033   2.1893912469
C   -2.3076393773   1.8859077268   0.9418367335
C    2.0948541608  -3.5013843628   1.8548466889
C    0.1398838830  -2.7549495659   1.1868006787
C   -2.3301525395   2.9820023315   0.0817777776
C   -3.0387338615   0.7571787666   0.5834598054
C    1.0891025248  -4.0326866706   2.5999839378
C   -3.0560207695   2.9586050379  -1.0987059344
C   -3.7712875823   0.7123893185  -0.5943889787
C   -3.7716702056   1.8176733710  -1.4283315336
H    2.9239579556   2.1724691562  -1.4155340897
H    1.2194301876   1.7410918539  -1.2193698822
H   -0.0441297222  -0.3466099070   1.7427255998
H   -0.1753790775   0.4686990204   0.2043534105
H    2.0939487686  -0.8950598707   2.7624463763
H    2.6553042685   0.7607037021   2.8411766309
H    3.6148630952  -0.4369431274   1.9801037373
H    4.6193057525   0.1691969999  -0.7554082425
H    4.3662635961   0.4592848625  -2.4750914000
H    4.3206751780  -1.1834064887  -1.8507108115
H    1.9851768648   0.3713809673  -3.4477766145
H    2.0002121724  -1.3358721078  -3.0344252774
H    0.6814268462  -0.3011141598  -2.4732674578
H    0.5658702483   1.8281423525   2.8468654467
H    0.3564291953   2.6448971667   1.3128242794
H   -1.6393976833   2.8441986327   2.7306543153
H   -1.7811676801   1.1034006074   2.8575231508
H    3.1645611023  -3.6220594790   1.8900599651
H   -0.5845475393  -2.2381622532   0.5769754660
H   -1.7744881346   3.8775519506   0.3346785326
H   -3.0404518792  -0.1105147840   1.2326921169
H    1.1725271599  -4.7228331777   3.4247186955
H   -3.0641438251   3.8215852690  -1.7510697872
H   -4.3316359836  -0.1758613676  -0.8536806168
*