! 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   5.3796798611   0.8612547347   0.9810445843
O   -1.7413539809   1.3761234143   1.0992460121
N   -0.2011462337  -1.8315585435   0.0815062889
N   -0.9740114428  -2.9189388509   0.0333522801
N    0.8674693211  -3.2222588223  -1.2003006632
C   -1.5614662188   0.2982705418   0.2038658522
C   -2.8942024447  -0.3690470854  -0.1979098201
C   -1.1043849175   0.9245073347  -1.1307929959
C   -3.5696476179   0.7191465019  -1.0284876557
C   -2.4203608229   1.3285980232  -1.8406922334
C   -3.7511106304  -1.0625481987   0.8734028602
C   -0.5597470815  -0.6695415035   0.8625513801
C   -0.1487296024   2.1217048089  -1.0546387195
C   -4.3013540502  -0.1737624392   1.9891947046
C   -4.9090341980  -1.7930522772   0.1941780303
C    1.2317698205   1.8295244214  -0.5399153541
C    0.8949099515  -2.0301367132  -0.6550948957
C    1.5965805679   2.1088628992   0.7749169853
C    2.1890733999   1.2591208921  -1.3767154485
C    2.8667336402   1.8161693101   1.2502651810
C    3.4641165234   0.9577518266  -0.9213689561
C   -0.2975096495  -3.7230461984  -0.7464786158
C    3.7909343038   1.2360787815   0.3965013428
H   -2.6171948680  -1.1665803775  -0.8979841444
H   -0.6204849801   0.1389717133  -1.7203437039
H   -4.0270509434   1.4740774013  -0.3856444012
H   -4.3610365101   0.3242451652  -1.6660421738
H   -2.4209416088   0.9550038862  -2.8657217882
H   -2.5127685870   2.4143820633  -1.9077700831
H   -3.1261768683  -1.8324575465   1.3365445821
H   -0.9672327402  -1.0316110935   1.8088761504
H    0.3620620069  -0.1425609653   1.1017068407
H   -0.6064702917   2.9173824402  -0.4648602243
H   -0.0595884514   2.5146714079  -2.0715611218
H   -2.1797857188   1.0678062122   1.8978911579
H   -4.7896061537   0.7251977886   1.6097732747
H   -5.0494401553  -0.7217112011   2.5657053883
H   -3.5494543708   0.1307504261   2.7210198959
H   -5.4352896635  -2.4326511533   0.9052791236
H   -4.5597481317  -2.4298773235  -0.6212881088
H   -5.6433160271  -1.0983539124  -0.2194635945
H    1.6759403444  -1.2922832080  -0.7574923669
H    0.8753214858   2.5541577893   1.4487825316
H    1.9410742334   1.0447022327  -2.4100037466
H    3.1282276923   2.0394366685   2.2760454968
H    4.1905054201   0.5142681832  -1.5892502702
H   -0.6543571919  -4.7110873393  -0.9934356989
*