! 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    1.4154799830   0.7900955628   1.9145848524
O    1.5515676802   2.2099697779   2.1335311171
O    1.2322499553  -0.1047645918   3.0348604614
O    4.1248201238   1.2903522868  -1.1771033287
O    0.7083931770   1.6996179343  -0.8343151136
O   -5.9349554057   0.3404919683  -0.9169081748
O   -3.5395023164  -1.2350644631   2.7324941519
N    2.7229394745   0.3550646809   1.0357997749
N    2.9202542085   0.6298942286  -2.9621771886
N    0.0871692884   0.4596561506   0.9659745397
N   -1.4257718888   0.9690671690  -0.7189357831
N   -3.6747856967   0.6453696772  -0.8267825829
N   -2.4636827092  -0.1629870765   1.0271920506
C    2.8198387960  -0.8615443851   0.3322653000
C    3.1430005437  -0.8456376987  -1.0320266466
C    3.4134778702   0.4496285976  -1.7293586281
C    2.6341411565  -2.0749129710   0.9858581790
C    3.3375709107  -2.0553533210  -1.6926723828
C    2.7947944710  -3.2668266429   0.2983413698
C    3.1641341540  -3.2630693736  -1.0380538746
C    3.2823255779   1.8359059617  -3.6787058778
C    1.7875861367  -0.0866609021  -3.5130645374
C   -0.1458028193   1.0911317315  -0.2273990711
C   -2.5660246522   0.4556685443  -0.1367639655
C   -4.7891384969   0.1771719141  -0.2824333318
C   -3.5893516817  -0.6226554334   1.5649102610
C   -4.8175871349  -0.4807596181   0.9421332534
C   -5.9412800311   1.0300609305  -2.1635432834
C   -2.2834954249  -1.3612543757   3.3949160543
H    3.1780320111   1.1440064021   0.5799563584
H    2.3974973837  -2.0956858213   2.0398882313
H    3.6370269351  -2.0535992357  -2.7330164396
H    2.6567075299  -4.2031376672   0.8225132330
H    3.3235821006  -4.1929839914  -1.5667584701
H   -0.7130131755  -0.0120734011   1.4107915800
H    2.6521831227   2.6801240290  -3.3876832346
H    3.1531773832   1.6633565903  -4.7461145903
H    4.3215422176   2.1012645768  -3.5038093760
H    1.3656312397  -0.7895408204  -2.8026481235
H    1.0025029038   0.6249550396  -3.7740258341
H    2.0652150133  -0.6312955681  -4.4168464168
H   -5.7332848936  -0.8514483719   1.3792201670
H   -6.9805983135   1.0508895345  -2.4811089569
H   -5.3474292286   0.5105469300  -2.9157158498
H   -5.5774310237   2.0526561572  -2.0617572253
H   -1.8578022082  -0.3875493494   3.6407636763
H   -1.5721612023  -1.9421759311   2.8066568402
H   -2.4915499375  -1.8944823591   4.3187302786
H   -1.5745333597   1.4254629152  -1.6092622801
*