! 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   6.8227563959  -0.2124452409   0.0892022110
O   -1.7004358823  -0.0771571899  -1.7024913815
N   -3.3561676927   1.4853140007   0.0992388878
N   -4.1264168075   1.3083165998   1.1766696627
N   -5.3939772254   1.6153987883  -0.6405131367
C   -1.3871474914   0.0377758424  -0.3323466657
C   -2.0273294520  -1.1354051632   0.4825221077
C    0.1353536502  -0.0953000383  -0.0744092020
C   -0.8511099311  -1.8744970963   1.1363835814
C    0.2266373280  -0.8076099870   1.2685848504
C   -3.0453074717  -2.0200444607  -0.2554762003
C   -1.9139834976   1.3907437635   0.1751793129
C    0.9698304792   1.1820165033  -0.2037884899
C   -2.4324928485  -3.0403838051  -1.2123099698
C   -3.9337222421  -2.7379052149   0.7589588365
C    2.4413432362   0.8806881088  -0.1356816427
C   -4.1256110355   1.6661011040  -0.9764231466
C    3.1151927319   0.3872939047  -1.2505308663
C    3.1575763439   1.0368282725   1.0469380727
C    4.4588234348   0.0512842607  -1.1929051382
C    4.5029201220   0.7056971453   1.1262480348
C   -5.3372989170   1.3934248836   0.6858657495
C    5.1426139871   0.2109030014   0.0021534371
H   -2.5824678138  -0.6718489392   1.3034565874
H    0.4943684848  -0.8028394919  -0.8329451696
H   -0.4780194453  -2.6775807093   0.4962918779
H   -1.1270872982  -2.3257719207   2.0901443028
H   -0.0018493598  -0.1210585243   2.0907883808
H    1.2176902097  -1.2212365429   1.4591711921
H   -3.6957285008  -1.3625822503  -0.8407521928
H   -1.4949701744   2.2150177307  -0.4058583706
H   -1.6408870540   1.5558941202   1.2167506463
H    0.7085206392   1.8915301896   0.5849085815
H    0.7521546715   1.6769838268  -1.1561232158
H   -1.1863969327   0.5718790462  -2.1958518819
H   -1.7015082324  -2.6001433732  -1.8883915374
H   -1.9426806637  -3.8557678941  -0.6755235553
H   -3.2130337428  -3.4938353837  -1.8268871316
H   -4.6898872248  -3.3468653602   0.2595087576
H   -4.4582783767  -2.0297743226   1.4034753103
H   -3.3546120492  -3.4047624270   1.4022007599
H   -3.7303220630   1.8384765836  -1.9637232441
H    2.5873462806   0.2616570405  -2.1886632397
H    2.6641226742   1.4235820356   1.9302834448
H    4.9626410549  -0.3289385413  -2.0713020996
H    5.0400826834   0.8344684648   2.0561823001
H   -6.2109775289   1.2971097635   1.3115999565
*