! 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   2.1270448265  -1.1407693385   2.8993999783
Cl  -6.8908451421  -1.0168890440  -2.5565245006
O    3.8163056427  -1.1696458836   0.5016290246
O    3.2748390244   0.1070859102  -1.2707351326
O   -2.4768919911  -0.3113580739   1.2244437741
N    3.0058693566   2.3908569534   0.5279679338
N    3.2930513989   3.0777315099  -0.5791948163
N    1.5731169988   4.0200542377   0.4998927655
C    3.0909010855  -0.0406076353   0.1078069336
C    4.2256079172  -1.8865485255  -0.6603900716
C    3.6882227789   1.1678609081   0.8567769046
C    4.3129342358  -0.7659281685  -1.6815245456
C    1.6003621977  -0.1686381729   0.3924008852
C    3.2458465885  -2.9840230768  -1.0250815746
C    1.0925232651  -0.6340963023   1.6037519284
C    0.6720979158   0.2624235423  -0.5520111796
C   -0.2687063181  -0.7064168087   1.8479201733
C   -0.6930649639   0.2239662689  -0.3266006910
C   -1.1619816611  -0.2734090687   0.8803979923
C    1.9740786629   2.9605332750   1.1573610777
C    2.4134780110   4.0449783943  -0.5531000639
C   -3.4557729646  -0.4718603141   0.2843657202
C   -4.6069252968   0.2858292766   0.4406937619
C   -3.3575083425  -1.4008088334  -0.7432166590
C   -5.6707215643   0.1143296209  -0.4301899405
C   -4.4159903501  -1.5625303937  -1.6229746454
C   -5.5659545315  -0.8057897816  -1.4608234291
H    5.2063510413  -2.3156131301  -0.4469108731
H    4.7415000625   1.2768432237   0.5998585253
H    3.6258117664   1.0178159096   1.9336593660
H    5.2864902382  -0.2649788361  -1.6533749673
H    4.1168837613  -1.0860531888  -2.7051812746
H    2.2783380355  -2.5871315718  -1.3385245586
H    3.0811136313  -3.6530907106  -0.1797863751
H    3.6441591360  -3.5809020849  -1.8466107514
H    1.0203510658   0.6546650513  -1.4967895938
H   -0.6389102059  -1.0862175195   2.7910962782
H   -1.3684092135   0.5909061886  -1.0880684395
H    1.5639344323   2.5795452646   2.0795935189
H    2.3798680134   4.8040561888  -1.3190743369
H   -4.6785165910   1.0030977995   1.2481965292
H   -2.4702194051  -2.0086517742  -0.8657726165
H   -6.5692495220   0.7024651851  -0.3027776069
H   -4.3391474730  -2.2848987883  -2.4239722629
*