! 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   0.9252394419   1.8788500068   2.0836601213
Cl  -6.9275917565  -0.6748119094   0.8410518992
O    3.9516066435  -0.1467694228  -0.5881163640
O    3.6241581970   1.4320751980   0.9864308497
O   -2.0757009960   1.1332888476  -1.9017093792
N    2.2784160146  -1.9888591394   0.8476084652
N    0.9577261595  -2.1759320367   0.9170911834
N    1.9112005672  -3.7811325141  -0.3178750761
C    3.0549388176   0.3026762898   0.3858329352
C    4.9897766129   0.8166071406  -0.7606089016
C    2.9004770179  -0.8253950440   1.4258726628
C    4.9783042515   1.5234703278   0.5815289908
C    1.7062496815   0.6433041622  -0.2305255748
C    6.2853567952   0.1234920866  -1.0979403875
C    0.6873136974   1.2847105098   0.4724505430
C    1.4091815921   0.2054049585  -1.5160555987
C   -0.5726709069   1.4678300395  -0.0688427703
C    0.1522663150   0.3618836815  -2.0765073278
C   -0.8393853665   0.9815468549  -1.3398180113
C    2.8329543974  -2.9489244962   0.1013166384
C    0.7838793660  -3.2604401291   0.2077301445
C   -3.1721165382   0.6884744843  -1.2187560569
C   -3.1212885855  -0.3714031510  -0.3212887411
C   -4.3782790576   1.3198416346  -1.4908486973
C   -4.2808417558  -0.7886693220   0.3135932144
C   -5.5376735615   0.8956717752  -0.8631458623
C   -5.4810586981  -0.1529536221   0.0417221774
H    4.7151482956   1.5139211575  -1.5612873510
H    2.2904944753  -0.5031939194   2.2663527628
H    3.8836509302  -1.1001606878   1.8103076902
H    5.6438211015   1.0337858159   1.3031547069
H    5.2568746552   2.5752127904   0.5143519275
H    7.0813633001   0.8608566689  -1.2085592137
H    6.5768982236  -0.5755673655  -0.3125435547
H    6.2123123190  -0.4227606359  -2.0383857899
H    2.1704708526  -0.2981209382  -2.0943151856
H   -1.3405478563   1.9744350785   0.5014669146
H   -0.0548817916  -0.0074237261  -3.0722486196
H    3.8915861667  -3.0057711360  -0.0959683712
H   -0.1919292952  -3.6994557499   0.0680868451
H   -2.1920367224  -0.8831644197  -0.1047887124
H   -4.4134982865   2.1418065480  -2.1942484291
H   -4.2377097459  -1.6115502776   1.0140535258
H   -6.4749722488   1.3913595521  -1.0763113805
*