! 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
S   -1.9937075937   0.8453648928  -1.2919436074
O   -2.6004564436   2.0839273473  -1.7183807635
O   -1.8816538022  -0.2580879055  -2.2180329779
O   -1.0137636664   2.6905010687   0.7610778143
O    5.5977725564   1.1935680594   1.0590945674
O    3.1121967951  -1.0384712462  -2.1628310445
N   -3.8420108814   0.9206519677   0.7635527889
N   -0.4453831991   1.1241485263  -0.7787984472
N   -4.3123359900   0.2130805862   1.7733186881
N   -1.7768306496  -3.1677292744   1.1472857444
N   -0.5117363433  -1.8517194996  -0.0767533335
N   -0.6829033902  -3.7527996666   0.7438429908
N    1.1489192383   2.0615613366   0.6256627036
N    0.0823128223  -2.9949742075   0.0171033124
N    3.3699199203   1.6347817557   0.8375527616
N    2.1073836287   0.4860313725  -0.7899009411
C   -2.8241456143   0.2781228468   0.1494222479
C   -2.6298253724  -0.9199295586   0.8195345102
C   -3.6005471846  -0.8937916859   1.8270504118
C   -1.6531664472  -1.9658646344   0.6167180148
C   -4.4510515997   2.2067465277   0.4785475369
C   -0.1641370324   2.0069764697   0.2306524374
C    2.2518757940   1.3546938990   0.1945252563
C   -0.3339806927  -5.1174674610   1.0728451174
C    4.4474718222   0.9666540710   0.4518898497
C    3.1977810974  -0.1703420742  -1.1733328165
C    4.4300531391   0.0268125469  -0.5721343610
C    5.6444957484   2.1587364437   2.1059684358
C    1.8623770200  -1.2119306433  -2.8279762266
H   -3.7901111294  -1.6360855425   2.5864404208
H    0.2957273390   0.4758681155  -1.0794859833
H   -4.9839356155   2.1860017210  -0.4683303672
H   -3.7041357069   2.9935306348   0.4662033537
H   -5.1579221163   2.3981762450   1.2788040747
H   -1.1547147663  -5.5529047059   1.6315591617
H    0.5689121825  -5.1304183956   1.6778749323
H   -0.1725989199  -5.6833329587   0.1593762033
H    5.3160297693  -0.5074661776  -0.8828588220
H    6.6745874604   2.1648902028   2.4527901764
H    4.9890748469   1.8897406889   2.9344748406
H    5.3808716053   3.1545736815   1.7490046510
H    2.0491391204  -1.9367413981  -3.6161449250
H    1.5133577471  -0.2823750972  -3.2793503613
H    1.0994352568  -1.6062012423  -2.1575769996
H    1.3283345122   2.7110361424   1.3803631944
*