! 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  -4.4201333107   2.2151138588  -2.9164288419
O    2.1256421641   1.4922268615   0.5194643083
O    1.7625115965  -2.4013254568  -1.5605472679
N    2.1730729983  -0.6549320949  -0.1721106532
N    1.2463062654  -2.6674462229   0.6291514704
N   -0.1233309782  -4.0254306594   1.6888615608
C    1.8073495518   0.2089819548   1.0003798941
C    2.8384493239   0.1565581390  -1.2206486302
C    3.2009671062   1.3730675057  -0.3775857250
C    0.3052036832   0.1876906704   1.2813329147
C    2.6477946257  -0.0885526142   2.2377617083
C    4.0915220481  -0.4994219049  -1.7782616696
C    1.8695845682   0.5593856066  -2.3312596618
C   -0.1782140465   1.3018514777   2.2033308770
C    1.7454653956  -1.8897476288  -0.4612644168
C   -1.7013580136   1.2751910234   2.3761389129
C   -2.4299028506   1.5098090809   1.0822408379
C    1.9521739915  -3.1776160243   1.6920223105
C    0.0110240844  -3.2364465316   0.6637994251
C   -3.0462097467   0.4680891441   0.3955162293
C   -2.4539334942   2.7785003666   0.5061296065
C    1.0849283692  -4.0079684652   2.3317593816
C   -3.6623407393   0.6733396041  -0.8313500771
C   -3.0630158758   3.0052714417  -0.7176886209
C   -3.6616394078   1.9443741369  -1.3799566092
H    4.1561706148   1.2293377327   0.1451792598
H    3.2724518524   2.2864897997  -0.9683761755
H    0.0298160262  -0.7663771047   1.7324316622
H   -0.2180704775   0.2515700460   0.3232718430
H    2.5939928527   0.7581956956   2.9229518858
H    3.6975548501  -0.2481510262   1.9887561237
H    2.2908371897  -0.9617527113   2.7785871308
H    4.7320091748  -0.8766125570  -0.9793288197
H    4.6633833388   0.2449321775  -2.3357526787
H    3.8697141705  -1.3175370309  -2.4598184313
H    1.0069279333   1.0973551324  -1.9349466693
H    2.3766058131   1.2216061817  -3.0352123488
H    1.5082527478  -0.3000996720  -2.8912365211
H    0.2785418927   1.2022326330   3.1909901408
H    0.1180044488   2.2789044253   1.8164673781
H   -1.9817607986   2.0426904853   3.1016404839
H   -2.0060419606   0.3170373193   2.8047543832
H    2.9877259753  -2.9437037632   1.8691593931
H   -0.7440776982  -3.0108817877  -0.0734248077
H   -3.0459133508  -0.5299180773   0.8178773334
H   -1.9877227571   3.6123883211   1.0179873785
H    1.2707901189  -4.5977556254   3.2156234490
H   -4.1317501676  -0.1523325110  -1.3492894703
H   -3.0695868893   3.9980918016  -1.1473131289
*