! 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   4.7235395111  -1.3080440048   0.2849767243
O   -1.5156805608  -0.0201308208  -1.6345559180
N   -0.7973152332   2.1538152269   0.2709553183
N   -0.5368931031   2.5384770343  -0.9806715941
N    0.5115671229   3.8720839149   0.4699171516
C   -3.5164090930  -1.2112571355   0.1829013565
C   -4.3483812924  -1.1837293661  -1.0580449007
C   -4.4629531059  -2.3360584314  -0.1075557326
C   -2.0246481541  -1.4742774694   0.1565846598
C   -1.2026877477  -0.2292847062  -0.2780508837
C   -1.6041677030  -2.0695524918   1.4974909250
C   -1.6378446116   1.0067484991   0.5346834152
C    0.2933600908  -0.4880056644  -0.1178078285
C    0.9599909018  -0.2706069336   1.0868846528
C    1.0314298959  -0.9810729868  -1.1895284440
C    2.3162410274  -0.5197891624   1.2204526158
C    2.3893610148  -1.2413587918  -1.0738292083
C   -0.1637850987   2.9559018042   1.1251293193
C    3.0246531022  -1.0022256903   0.1322941072
C    0.2529682074   3.5704647908  -0.8141425565
H   -3.8405796249  -0.5472082723   0.9799315221
H   -3.8569594259  -1.3570450349  -2.0059545024
H   -5.1669719378  -0.4758522350  -1.1070124095
H   -5.3579249553  -2.4256270411   0.4954258050
H   -4.0390479195  -3.2860144792  -0.4134707064
H   -1.8258528604  -2.2280501493  -0.6153002353
H   -1.6923458699  -1.3551798457   2.3196931421
H   -0.5820626767  -2.4451931247   1.4899869864
H   -2.2542202347  -2.9113652719   1.7392260467
H   -1.6132355511   0.8280083568   1.6085456192
H   -2.6644511517   1.2629096428   0.2722843068
H   -1.1289665895   0.8284189385  -1.9028653184
H    0.4301903186   0.0877999338   1.9598088588
H    0.5508567529  -1.1672329140  -2.1401167715
H    2.8097192274  -0.3360942976   2.1652605531
H    2.9422108734  -1.6217716998  -1.9222602113
H   -0.2231389259   2.8400420712   2.1959937077
H    0.6534987491   4.1235727239  -1.6492533600
*