! 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   2.3100755663  -0.8209439360   2.8758734760
Cl  -6.6887001429  -1.2048444180  -2.5365973380
O    3.9091921378  -1.0725620228   0.4082783402
O    3.3294530435   0.0120513328  -1.4392650894
O   -2.3662772745  -0.2025386231   1.2844153585
N    2.9552391788   2.4399638096   0.3501225411
N    2.7922798649   3.0140071211  -0.8429207323
N    1.4840409174   3.9977942950   0.6858312650
C    3.1633466315   0.0117190869  -0.0535750181
C    3.9218145095  -2.0794028305  -0.6018412122
C    3.7907853407   1.2838834730   0.5309908959
C    3.3732857280  -1.3473416732  -1.8361636412
C    1.6829780805  -0.0937807864   0.3124410789
C    3.1080483362  -3.2908086258  -0.2044250088
C    1.2219593800  -0.4458359763   1.5793750821
C    0.7179269358   0.2483071004  -0.6311368130
C   -0.1290059395  -0.5001887846   1.8807580945
C   -0.6376788601   0.2152739769  -0.3568248303
C   -1.0595583870  -0.1714625464   0.9069157771
C    2.1630029209   3.0297584383   1.2493763027
C    1.9062213291   3.9440761998  -0.5929340876
C   -3.3409720719  -0.4414922548   0.3529336749
C   -4.4324900202   0.4117172640   0.3267000340
C   -3.2767905483  -1.5350606936  -0.5004585166
C   -5.4722345623   0.1724124593  -0.5588840047
C   -4.3087608936  -1.7678057826  -1.3942395675
C   -5.3993847956  -0.9115481305  -1.4185346103
H    4.9645318887  -2.3711021419  -0.7514325203
H    4.7614793500   1.4601976038   0.0669339278
H    3.9496331478   1.1534138156   1.6000307827
H    4.0225826620  -1.4325167126  -2.7070616473
H    2.3780363114  -1.7148521082  -2.1123155683
H    3.1571618254  -4.0437947561  -0.9930105393
H    2.0580768462  -3.0394321882  -0.0460707939
H    3.4943689413  -3.7445344135   0.7084529730
H    1.0306469859   0.5601886918  -1.6177925082
H   -0.4615389360  -0.7873191141   2.8696746660
H   -1.3433687439   0.5001982409  -1.1257207150
H    2.1236162523   2.7302271868   2.2853640270
H    1.5514185732   4.6133845752  -1.3613621248
H   -4.4772957223   1.2590400718   0.9985812270
H   -2.4323321624  -2.2121066471  -0.4745240689
H   -6.3256573514   0.8363552392  -0.5782839721
H   -4.2590925801  -2.6178701661  -2.0608454196
*