! 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  -5.4171360250  -0.7507683255  -0.3249078134
O    3.2672828105   1.4235390383   1.0219079887
O    1.7526343803  -1.4845917692  -1.9562625298
N    2.4835284976  -0.3348394873  -0.1419691883
N    0.5099856599  -1.6104921273  -0.0615284223
N   -0.6657554376  -2.9469736514   1.2338416827
C    2.2432998706   0.4629885003   1.1018776749
C    3.7873709487   0.0274407061  -0.7487565971
C    4.3813256521   0.8169799913   0.4156364719
C    0.9122329811   1.2124946164   1.1288918033
C    2.4188803698  -0.3612742651   2.3757046201
C    4.6463045599  -1.1883043074  -1.0631679431
C    3.6310252011   0.9287761687  -1.9715260774
C    0.6435734469   2.1375937143  -0.0496802092
C    1.6334678670  -1.1286364805  -0.8030451028
C   -0.6653282005   2.9231054726   0.1044395260
C   -1.8879811911   2.0546893200   0.0125075223
C   -0.8030792085  -1.4628838705  -0.4398649647
C    0.5322827946  -2.5372473895   0.9365964175
C   -2.4160139530   1.7129439865  -1.2309108194
C   -2.4967939894   1.5291618948   1.1486173329
C   -1.5095323276  -2.2732426636   0.3916333286
C   -3.5050118033   0.8625533273  -1.3460527225
C   -3.5833547562   0.6721727969   1.0556578256
C   -4.0747304877   0.3408664158  -0.1955697397
H    4.9146574966   0.1599067670   1.1145775925
H    5.0731423421   1.5920441854   0.0864616407
H    0.9196451081   1.8037801683   2.0503747919
H    0.0980372547   0.4979756934   1.2531412498
H    3.2700114637  -1.0401843397   2.3193494305
H    1.5338247818  -0.9476789388   2.6102852769
H    2.5817813898   0.3167127509   3.2142823243
H    4.6795838986  -1.8804738520  -0.2206062162
H    5.6683753177  -0.8612840146  -1.2630360884
H    4.2992761408  -1.7288513226  -1.9413452496
H    3.0814247341   1.8398852454  -1.7338809735
H    4.6179752294   1.2235930634  -2.3312775318
H    3.1203061069   0.4242607047  -2.7887532602
H    1.4593038901   2.8561724729  -0.1457084791
H    0.6119275060   1.5789846419  -0.9899000032
H   -0.7038136725   3.6853718029  -0.6767317638
H   -0.6560012905   3.4567207955   1.0585749269
H   -1.1080173012  -0.7905995881  -1.2234207942
H    1.4524869456  -2.8904083793   1.3749088634
H   -1.9711264448   2.1156996769  -2.1335033181
H   -2.1192415290   1.7863613934   2.1311227304
H   -2.5789706000  -2.4077093177   0.4296550411
H   -3.8990089818   0.6099471580  -2.3214365685
H   -4.0354288086   0.2670000082   1.9509559950
*