! 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   1.7023860603   2.3734606584   0.8580500586
Cl   5.5308923397  -1.0537572073  -0.5444868508
O   -1.1004584063  -1.0503066255  -0.0458145703
O   -0.6893110933   0.6769994915   1.2997356846
N   -2.2162773653   1.4151462669  -0.9583383620
N   -3.1305442487   0.8228687393  -1.7298294672
N   -4.1093450933   2.2666842772  -0.3271737381
C   -0.3728757291   0.1342881397   0.0589589335
C   -1.5107334791  -1.4864987086   1.2524235129
C   -0.9004082166  -0.4203949604   2.1669527189
C   -3.0241546860  -1.5806112572   1.3425728035
C   -0.8174899156   1.0901246114  -1.0516136885
C    1.1277726900  -0.1402672542  -0.0684605253
C   -3.6599757853  -2.7587360727   0.6091662568
C    2.1062724666   0.7973020182   0.2608992674
C    1.5647071800  -1.3671726985  -0.5582134897
C   -3.4419747728  -2.8123873480  -0.8968223510
C    3.4587130402   0.5257525153   0.1178953468
C    2.9080669211  -1.6672923374  -0.7083091501
C   -2.8138294039   2.2715746142  -0.1250123005
C    3.8469614146  -0.7110934859  -0.3658629384
C   -4.2479802533   1.3663924216  -1.3212337366
H   -1.0653713683  -2.4660805687   1.4562184111
H   -1.5633896283  -0.1030726409   2.9714019399
H    0.0421195603  -0.7594916754   2.6108768666
H   -3.4649570411  -0.6367115462   1.0055294855
H   -3.2787701877  -1.6741841228   2.4027881466
H   -0.6424036212   0.6291625224  -2.0220682666
H   -0.2376213474   2.0111648197  -1.0186946055
H   -4.7344526513  -2.7264240861   0.8094968140
H   -3.3038531037  -3.6906594645   1.0601551501
H    0.8369944099  -2.1175158480  -0.8330648487
H   -3.6903400891  -1.8640254581  -1.3748075197
H   -2.4099369267  -3.0479139516  -1.1578971247
H   -4.0701818249  -3.5860554828  -1.3426595180
H    4.1952892095   1.2712588539   0.3836497008
H    3.2096303018  -2.6336395063  -1.0874321718
H   -2.2762224588   2.8740083545   0.5894406160
H   -5.2003989070   1.1029583423  -1.7545327112
*