! 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   5.4598416309  -3.0533870487   0.2736602800
O   -1.7070845027   1.3317284717  -1.5907065044
N   -1.0806711058   2.8515909291   0.7836979695
N   -0.1138111407   2.8036729627   1.7040846828
N    0.2245507718   4.5198329651   0.3082802796
C   -1.8256136299   0.7467481726  -0.3151462785
C   -2.8890779516  -0.3731053163  -0.2179068114
C   -0.5146156895   0.0114245380   0.0293497976
C   -2.4065782182  -1.2373351268   0.9632742690
C   -0.9256365239  -0.8828681288   1.2012885454
C   -4.3674818290   0.0280487010  -0.1084981154
C   -2.1193908005   1.8477999932   0.7219703159
C    0.0563446655  -0.7931517313  -1.1492290249
C   -5.2384280318  -1.2253821168  -0.0502536143
C   -4.8507759865   0.9140521619  -1.2552974992
C    1.4018982983  -1.3749808370  -0.8146825986
C   -0.8634924249   3.8749309021  -0.0432954870
C    2.5116402251  -0.5421871148  -0.6726444193
C    1.5828943359  -2.7401925325  -0.6169531816
C    3.7580332198  -1.0461253391  -0.3394791146
C    2.8244554363  -3.2671510490  -0.2849636094
C    0.6433350312   3.8212106539   1.3801186173
C    3.9033853798  -2.4117153318  -0.1457898351
H   -2.7904120462  -0.9567429302  -1.1423423628
H    0.2558437054   0.7214567922   0.3397190919
H   -2.5378381034  -2.2976113378   0.7461373611
H   -2.9994392589  -1.0351427216   1.8590347718
H   -0.8051286599  -0.3454984723   2.1437446787
H   -0.2937263989  -1.7684614771   1.2802333948
H   -4.5162156172   0.5731334908   0.8316156461
H   -2.2346333556   1.4438245081   1.7264952760
H   -3.0532216107   2.3575291725   0.4801836597
H    0.1615037545  -0.1439825014  -2.0199392036
H   -0.6249971974  -1.5973425950  -1.4398999795
H   -2.5748016305   1.5971164150  -1.9105175589
H   -6.2938093880  -0.9620367902   0.0420421411
H   -4.9915738284  -1.8650148128   0.7978745604
H   -5.1276439756  -1.8231048136  -0.9588425420
H   -5.9296931409   1.0672912260  -1.1918398627
H   -4.6498112020   0.4578944734  -2.2282335473
H   -4.4139862143   1.9158906550  -1.2511879910
H   -1.5175596839   4.1197518488  -0.8645838226
H    2.4097038691   0.5256776081  -0.8285011928
H    0.7428501868  -3.4155844463  -0.7271816204
H    4.6041052389  -0.3801811884  -0.2350508280
H    2.9408117365  -4.3323847954  -0.1367527091
H    1.5296559564   4.0711543580   1.9428175811
*