! 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   2.0562799061   1.0074608932   3.0678778450
Cl  -6.6319988336   1.0827395392  -2.8972399932
O    3.3582041240  -0.0144050817  -1.1370401966
O    3.8023551978   1.2225540645   0.6661654346
O   -2.5011649832   0.3410661487   1.1875824405
N    2.9102407795  -2.3062724032   0.7530409219
N    2.9022208442  -2.9527398370  -0.4139395632
N    1.4425377660  -3.8827816291   1.0082961385
C    3.1067362017   0.0954144284   0.2353683602
C    3.8493050978   1.2333703452  -1.6342411577
C    3.6993322003  -1.1214706019   0.9604098559
C    3.7470480062   2.1404960348  -0.4097303254
C    1.6032176854   0.2127940017   0.4850321901
C    5.2589033550   1.0625298805  -2.1565086886
C    1.0568286940   0.5964706498   1.7090330270
C    0.7029955421  -0.1393779383  -0.5157741605
C   -0.3101303987   0.6583278779   1.9178427878
C   -0.6692632795  -0.1020582617  -0.3333291648
C   -1.1749339602   0.3059859873   0.8918050335
C    2.0280156855  -2.8632102417   1.5857788804
C    2.0139161314  -3.8916704445  -0.2118903322
C   -3.4248855225   0.5147984761   0.1919707050
C   -3.3477837297   1.5843173160  -0.6902383751
C   -4.4840539483  -0.3767380032   0.1297932367
C   -4.3357825695   1.7555954548  -1.6461695902
C   -5.4806306701  -0.1993834670  -0.8185967433
C   -5.3956368848   0.8625191059  -1.7041840967
H    3.1908472855   1.5787125014  -2.4358829682
H    3.7447129307  -0.9347689693   2.0315073509
H    4.7148975241  -1.2983884525   0.6077353014
H    4.5759138256   2.8415320331  -0.3144650691
H    2.8090001539   2.7068731336  -0.3997736352
H    5.3015232022   0.2984830101  -2.9341174169
H    5.6126878574   1.9973701590  -2.5950898725
H    5.9521679507   0.7812477379  -1.3602825907
H    1.0782186846  -0.4669514244  -1.4744888328
H   -0.7082164909   0.9703205486   2.8745482079
H   -1.3187335851  -0.4019437661  -1.1448425518
H    1.8585745773  -2.5030645318   2.5885540569
H    1.7678248474  -4.6133947966  -0.9750113868
H   -2.5302194136   2.2923943404  -0.6391103899
H   -4.5390071403  -1.2058053936   0.8235289209
H   -4.2762246504   2.5884543049  -2.3332675411
H   -6.3087166237  -0.8941235673  -0.8636293709
*