! 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   1.4429324657  -0.6608275835   2.4034817031
Cl   4.1966865024  -3.4391538910  -1.2104111830
O   -1.2808107090   0.3208489881  -1.0647055222
O   -1.1749624490  -0.1399225640   1.1150412498
N   -0.9424212909   2.6330284167   0.5112562350
N   -1.3900279744   3.4244457415  -0.4664607407
N   -2.5830779184   3.7391632944   1.4004613466
C   -0.4136366418   0.2800185021   0.0285336228
C   -2.4669719161  -0.4214570676  -0.7714271496
C   -2.1499971378  -1.0246776668   0.5949012807
C    0.1220263647   1.6910274460   0.2900749314
C    0.7513791187  -0.6729155144  -0.2483039917
C   -3.6815783547   0.4884799310  -0.7749171334
C   -3.8834801108   1.2259049083  -2.0882766574
C    1.6173960517  -1.1301360482   0.7444837677
C    1.0000455074  -1.0955913930  -1.5507119984
C    2.6754856732  -1.9801156608   0.4583554010
C    2.0482308086  -1.9436472971  -1.8652955886
C   -1.6656321499   2.8277326771   1.6174808647
C    2.8792096522  -2.3814799420  -0.8498920293
C   -2.3692330192   4.0710515118   0.1110962365
H   -2.5858802775  -1.2024327192  -1.5287998610
H   -3.0030870094  -1.0402453741   1.2729369435
H   -1.7554220489  -2.0432736010   0.5111574228
H    0.6972119729   2.0298229628  -0.5698982281
H    0.7875083118   1.6947815962   1.1516905542
H   -3.6113990508   1.2018646917   0.0518329876
H   -4.5552636679  -0.1360433107  -0.5671345152
H   -4.7762292414   1.8507005855  -2.0454220058
H   -3.0410210056   1.8774789907  -2.3169583465
H   -4.0104605508   0.5316153433  -2.9216413247
H    0.3579767996  -0.7555647066  -2.3506993891
H    3.3285341532  -2.3221744974   1.2491563035
H    2.2077613410  -2.2532935748  -2.8886670534
H   -1.4846714336   2.3032670632   2.5416351513
H   -2.9506827751   4.8118423533  -0.4153935056
*