! 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   2.1293888186   0.3387450778   2.4297246730
Cl  -7.0845569897  -2.0985395343  -2.0134397510
O    3.7729336552  -0.5661844164   0.2349853430
O    3.0633866529  -0.6742528703  -1.8682602885
O   -2.5575813456   0.3072502483   0.8139993603
N    3.3597395932   2.3621151256   0.1260342217
N    2.2619560331   3.0856421005   0.3567370669
N    3.7992214700   3.4682463874   1.9381558460
C    2.9301602571   0.0554634939  -0.6823488761
C    3.8967051646  -1.9461213120  -0.1112181041
C    3.4497714634   1.4636027675  -0.9925839836
C    3.2065287450  -2.0277033048  -1.4789666898
C    1.4704114168   0.0757114396  -0.2266154870
C    3.2867046155  -2.8590449026   0.9282646900
C    1.0393170474   0.2044812552   1.0924308259
C    0.4798174452   0.0334397865  -1.2056577920
C   -0.3075949033   0.2456585671   1.4170180886
C   -0.8708116819   0.0939330380  -0.9127113415
C   -1.2617874452   0.1932456449   0.4146004308
C    4.2655166974   2.5959334534   1.0796021478
C    2.5689285181   3.7291694354   1.4530304075
C   -3.5686017197  -0.2761057660   0.1037962648
C   -3.4855365966  -1.5778933207  -0.3732471715
C   -4.7301080395   0.4625827831  -0.0646462641
C   -4.5691892542  -2.1363508108  -1.0317677914
C   -5.8188629512  -0.1001451595  -0.7112065536
C   -5.7288573647  -1.3948619464  -1.1964361413
H    4.9651689922  -2.1607247917  -0.2022390987
H    2.8819760428   1.8920218634  -1.8174966116
H    4.4936979199   1.3939285762  -1.2997543235
H    3.8028699006  -2.5458570662  -2.2292607633
H    2.2316473275  -2.5251622489  -1.4100551785
H    3.4237177619  -3.8986893241   0.6250525901
H    2.2161888248  -2.6844581617   1.0462515674
H    3.7661539670  -2.7348155506   1.8990144063
H    0.7694592043  -0.0435557492  -2.2449175479
H   -0.6191786477   0.3346023806   2.4494354436
H   -1.5933693899   0.0728727446  -1.7175229949
H    5.2338170492   2.1212920171   1.0997080397
H    1.8828946686   4.4220766259   1.9153413836
H   -2.5892198427  -2.1686428978  -0.2336056486
H   -4.7895514368   1.4742171647   0.3156812803
H   -4.5040642668  -3.1495491374  -1.4042273119
H   -6.7251839099   0.4762597167  -0.8371843222
*