! 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    1.5058397830   0.1787541901   1.6261121041
S    3.6236105409  -1.8729768325  -1.4078079377
O    1.9480126858   1.5385174641   1.8573696393
O    1.6205086053  -0.8053632342   2.6771791643
O   -5.1819011215  -1.1570596492  -0.8285084836
O    1.0137901300   2.0934337521  -0.8400871946
O   -0.4707860660  -1.8402769498   0.7136768161
O   -2.2611848523   1.9591454274   0.7713603049
O    3.0210633528   2.6251311291  -1.6645113491
N   -0.1114426464   0.3441881624   1.2267319876
N   -2.1558637890  -0.3506238886   0.4164093069
N   -3.9917148514   0.6597521194  -0.0771661002
N   -3.0001075664  -1.3254930640  -0.0598657170
C    2.2885325938  -0.4279441271   0.1797238121
C    2.7826313113  -1.7033817777   0.0767105065
C    2.6212983365   0.4131109719  -0.9343187480
C    3.3555976293  -0.2535960471  -1.8614910471
C   -0.8652080016  -0.7065188336   0.7912480823
C    2.7368242194  -2.8767233480   0.9930169596
C   -2.7433175857   0.8999423342   0.4158674890
C   -4.0721208469  -0.6781665769  -0.3388739357
C    2.2605996873   1.8309996056  -1.1726540488
C   -5.0245313598   1.6500519021  -0.2856046087
C   -5.2077949614  -2.5630881686  -1.0986133816
C    0.5687037852   3.4458130025  -0.9685444383
H   -0.4927587278   1.2909030899   1.2163219977
H    3.7281681839   0.1290396955  -2.7997884747
H    3.2102364584  -3.7400352485   0.5268427415
H    3.2660781238  -2.6722864756   1.9229727334
H    1.7108115907  -3.1460378628   1.2366901518
H   -5.2898215326   1.7108417937  -1.3386275474
H   -4.6451501040   2.6159578606   0.0343717298
H   -5.9075563743   1.4108066598   0.3024071980
H   -4.4456020375  -2.8339948541  -1.8289758352
H   -6.1927399694  -2.7692702763  -1.5057664244
H   -5.0616146542  -3.1389989916  -0.1849343510
H   -0.4712212928   3.4483633685  -0.6568828068
H    0.6346445227   3.7892494231  -2.0002647038
H    1.1419212682   4.1120787180  -0.3241410394
*