! 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   6.6682111646  -0.4968932316   0.2540296543
O   -1.6715799813   0.1005772263  -1.7110470834
N   -3.4246709725   1.6270729026   0.1384630088
N   -4.0424943358   1.4652768836  -1.0347212902
N   -5.5271157160   1.9643881533   0.5561670571
C   -1.5066445058   0.1106954965  -0.3144187120
C   -2.1952552364  -1.0622963409   0.4398465703
C   -0.0132747788  -0.0729164166   0.0048833790
C   -1.3018839211  -1.3011780745   1.6779085747
C    0.0088700746  -0.5224301950   1.4624112208
C   -2.4623457288  -2.3244214062  -0.4033283691
C   -1.9904896227   1.4590801648   0.2529621601
C    0.8917121920   1.1200677812  -0.3088154765
C   -1.2230085245  -3.0254463739  -0.9501137673
C   -3.3063942177  -3.3087108490   0.4037321974
C    2.3436524277   0.7537926551  -0.1763128911
C   -4.3215499103   1.9211936102   1.0777072739
C    2.9898096149   0.0452252497  -1.1872753345
C    3.0696223407   1.0688580823   0.9683243757
C    4.3152432855  -0.3419718113  -1.0660086745
C    4.3969940188   0.6893436287   1.1108470606
C   -5.3014024679   1.6737197191  -0.7357395857
C    5.0092019898  -0.0167815097   0.0891125922
H   -3.1870585507  -0.7425029213   0.7756060160
H    0.3235794604  -0.9069758956  -0.6181541343
H   -1.1022500360  -2.3643505636   1.8192889636
H   -1.8010863407  -0.9709107419   2.5897236542
H    0.0603487242   0.3444682948   2.1275905611
H    0.8881711277  -1.1278795305   1.6840706464
H   -3.0704825038  -2.0147770427  -1.2593354293
H   -1.5113814269   2.2849741260  -0.2754613623
H   -1.7466228932   1.5585678130   1.3104613246
H    0.6720504044   1.9542532831   0.3626046429
H    0.6950849648   1.4692987607  -1.3261385204
H   -2.5691563784   0.4023032408  -1.9178043734
H   -1.5007538811  -3.9700714560  -1.4233373741
H   -0.7115604457  -2.4322998153  -1.7071875404
H   -0.5009580404  -3.2666040575  -0.1654966857
H   -2.7623672206  -3.7127126536   1.2609652429
H   -3.6083474698  -4.1585085186  -0.2119010072
H   -4.2178753825  -2.8417065810   0.7838046927
H   -4.0554096642   2.0947203567   2.1086059726
H    2.4534611144  -0.2104759934  -2.0937291399
H    2.5989618504   1.6246414141   1.7704415909
H    4.7975519047  -0.8886091928  -1.8653008776
H    4.9420696079   0.9461991577   2.0092761963
H   -6.0799601946   1.6164055316  -1.4804198570
*