! 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   2.2399904911  -1.5855579101   2.5645018963
Cl  -6.5604594768   1.7185405731  -1.3261746173
O    4.2227183918  -0.8124575527   0.4797526847
O    3.5533762608   0.4150314902  -1.2655255571
O   -2.1551296930  -1.8338322546   0.1912248310
N    2.0076460379   2.0441060415   0.8184074566
N    1.7504276602   2.7582945401  -0.2792384670
N   -0.0399392423   2.7194221380   1.0655566064
C    3.2102545793   0.0317615797   0.0360123550
C    4.7969589822  -1.4582288532  -0.6501070741
C    3.2126941626   1.2706375540   0.9566318607
C    4.5940831697  -0.4188765816  -1.7523534570
C    1.8223170601  -0.6086331222   0.0423826424
C    4.1623007815  -2.8035256502  -0.9420368628
C    1.2929897389  -1.2764049602   1.1438791309
C    0.9695637754  -0.4033983585  -1.0396498228
C   -0.0321187228  -1.6823184394   1.1905164029
C   -0.3510871116  -0.8107041890  -1.0269461049
C   -0.8546911371  -1.4291587005   0.1066478613
C    0.9276258798   2.0193640132   1.6051317100
C    0.5159805248   3.1470071404  -0.0863697919
C   -3.1431413893  -0.9609388756  -0.1731741076
C   -4.2810606324  -1.5038418806  -0.7519969499
C   -3.0555643102   0.4065405117   0.0603376854
C   -5.3393605073  -0.6805058765  -1.1010266282
C   -4.1108807579   1.2302985496  -0.2983212605
C   -5.2450089137   0.6838634736  -0.8777031504
H    5.8565289297  -1.5977677975  -0.4284850304
H    4.0780972118   1.8931810105   0.7304482468
H    3.2869252021   0.9595008577   1.9969318122
H    5.4917994365   0.1813162650  -1.9201537961
H    4.2990349084  -0.8688397344  -2.7031763771
H    3.1259007850  -2.7173057074  -1.2718234215
H    4.1883605278  -3.4458488454  -0.0612201339
H    4.7208090917  -3.3052984441  -1.7337799023
H    1.3430047871   0.1038872525  -1.9169486608
H   -0.4282987344  -2.1758388343   2.0682196882
H   -0.9793636005  -0.6271626935  -1.8889194809
H    0.8976993090   1.4978941059   2.5495304404
H   -0.0039338287   3.7677888056  -0.7995488279
H   -4.3435259278  -2.5698295653  -0.9289565432
H   -2.1791660786   0.8480919443   0.5195570264
H   -6.2249128273  -1.1067667308  -1.5524409243
H   -4.0428849281   2.2943763809  -0.1169539871
*