! 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 4
end
%cpcm
    smd    true
    smdsolvent "1-OCTANOL"
end
*xyz 0 1
Cl  -5.2038887992  -0.4699524974   0.7053780897
S   -1.8084368173  -0.9337081621   1.7446565888
O   -2.7894388430  -1.9680809882   1.9563575323
O   -1.1770070912  -0.2777934540   2.8706369564
O   -1.7263765558  -2.2325357776  -0.9313517269
O    4.8236615736  -1.3246989513  -2.4504534895
O    3.5132920625  -0.2677390463   1.8740634096
N   -1.8313430702   1.2549065627   0.1056231480
N   -0.5188791452   1.4365055852   0.1827289635
N   -3.9532511465   1.5162991520  -0.4972410884
N   -0.5289585212  -1.5005010547   0.8585221947
N    0.5183429797  -2.0526163661  -1.1356116603
N    2.6702639021  -1.7021029791  -1.7950127092
N    2.0167428631  -1.1675406816   0.4044199816
C   -2.5397826542   0.2482005017   0.7077682661
C   -0.0420900782   2.4324249834  -0.5105181186
C    1.4398487071   2.6313581046  -0.5000780447
C   -2.7234269129   1.9961116991  -0.6180526965
C    2.0768907349   2.2542359338  -1.8402629156
C   -0.8706963980   3.2942382918  -1.2849626268
C   -2.2113922003   3.0849038121  -1.3423201832
C   -3.8426499737   0.4542179642   0.2948411563
C    3.5790046799   2.4844982570  -1.8455233415
C   -0.6610482625  -1.9525659235  -0.4310672629
C    1.7896681566  -1.6255562878  -0.8147276492
C    3.8986296178  -1.2906126200  -1.5105597655
C    3.2504210973  -0.7535863391   0.6758818350
C    4.2682006261  -0.8060725849  -0.2603143331
C    4.4647683187  -1.7692647375  -3.7556521408
C    2.4581372108  -0.1779184121   2.8297042822
H    1.6556170777   3.6801807796  -0.2795070579
H    1.8783623174   2.0388649146   0.3046918147
H    1.6182211977   2.8344687807  -2.6454797639
H    1.8613328398   1.2067518635  -2.0649615437
H   -0.4189104038   4.1161829120  -1.8227382827
H   -2.8791766876   3.7108967999  -1.9166109918
H    4.0740864723   1.9258091413  -1.0500681447
H    4.0198788440   2.1674812142  -2.7913947412
H    3.8200198235   3.5399494293  -1.7072436765
H    0.4097349633  -2.3940184244  -2.0817909109
H    5.2713459508  -0.4688931910  -0.0435567961
H    4.1146092118  -2.8013379543  -3.7500572334
H    5.3738325968  -1.7024232165  -4.3474644517
H    3.6998258494  -1.1328112055  -4.2013352839
H    2.9053612564   0.2563785681   3.7198981861
H    2.0557407540  -1.1598271167   3.0808484005
H    1.6540373551   0.4745412876   2.4859646893
H    0.4132343164  -1.1841166931   1.1384573247
*