! 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   1.8874732672  -1.0320249285   2.6214032653
Cl  -7.2071906606  -1.7286400698  -2.5295598721
O    3.3414948188  -0.2711160900   0.1878281966
O    2.5127584835   1.2018582536  -1.2490344982
O   -2.9114269337  -0.7496730284   1.3277297591
N    4.1607075112   2.4195999467   0.6483866815
N    4.3172925978   3.4739777939  -0.1547409921
N    6.3061857829   2.6075049192   0.3965630146
C    2.4279837385   0.7741690449   0.0746317397
C    3.4286320808  -0.9370764540  -1.0686492610
C    2.8540970651   1.9249759233   0.9880828267
C    2.7632668601   0.0534405453  -2.0387760359
C    1.0038437050   0.3396369924   0.4218794176
C    2.7646151443  -2.2971066078  -1.0410790642
C    0.6810624287  -0.4589712230   1.5174333225
C   -0.0557183736   0.7865855938  -0.3630061510
C   -0.6244808558  -0.8340369313   1.7895932358
C   -1.3707628868   0.4402948919  -0.1072567171
C   -1.6498149198  -0.3858142904   0.9715315893
C    5.3532995383   1.9077359434   0.9627955361
C    5.6167385539   3.5519879155  -0.2745667976
C   -3.8715340852  -0.9558997808   0.3759585843
C   -3.6184236732  -1.6695205599  -0.7884918556
C   -5.1460755641  -0.4824399238   0.6486061723
C   -4.6475353831  -1.9015155019  -1.6866615050
C   -6.1786189840  -0.7259094866  -0.2431021140
C   -5.9209929038  -1.4294835402  -1.4085368156
H    4.4913063894  -1.0540910819  -1.2948996396
H    2.8518812163   1.5981355035   2.0270546328
H    2.1479024359   2.7486509482   0.9009283446
H    3.4122141385   0.3374367816  -2.8671638107
H    1.8335284457  -0.3517556709  -2.4549149058
H    3.2197431109  -2.9442601743  -0.2909989351
H    2.8813794548  -2.7839574420  -2.0109144051
H    1.6963988544  -2.2253441602  -0.8301769391
H    0.1472778006   1.4331721463  -1.2055065542
H   -0.8500464170  -1.4667682506   2.6378836014
H   -2.1571913111   0.8229474021  -0.7441268760
H    5.4772535157   1.0493397902   1.6034938753
H    6.0882764169   4.3224767442  -0.8648162901
H   -2.6306122153  -2.0560859655  -1.0049121559
H   -5.3365399686   0.0694913472   1.5599999476
H   -4.4508606686  -2.4580779456  -2.5926935726
H   -7.1728268579  -0.3597872593  -0.0258758720
*