! 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    0.8217938030   0.6519793053  -0.5670907876
O    1.7922477508   0.7955780459   0.5004400801
O    0.3104390663   1.8429001284  -1.2226646167
O    4.8824225734   0.1785059759   0.3678557835
O    3.7617147221  -1.6547967676  -0.2355447454
O    0.4486470360  -1.9272780521   0.9197484238
O   -5.9156271490  -1.1845817559   3.1504055822
O   -4.2725089316   2.1663264916   0.3905512170
N   -0.5541642092  -0.1094117965  -0.0088785864
N   -1.7172227312  -1.5278193539   1.4140489735
N   -3.8163473022  -1.3648873249   2.2738829593
N   -2.9950525121   0.3326640212   0.8588759042
C    1.4794104007  -0.4681883336  -1.8039518215
C    2.6998640885   0.1608514250  -2.4075084868
C    3.9418186658   0.1742708886  -1.7604817870
C    2.5674666424   0.8248889296  -3.6218004351
C    5.0198846059   0.8289273180  -2.3490240983
C    3.6501679596   1.4562107618  -4.2141330173
C    4.8804736914   1.4558541180  -3.5770779192
C    4.1591967791  -0.5416069122  -0.4713109045
C   -0.5286504450  -1.2248022729   0.7874399626
C   -2.8914026954  -0.8127776540   1.5112164713
C   -4.9491158123  -0.6885096024   2.4007720766
C   -4.1311857051   1.0071304396   1.0052854544
C   -5.1751210447   0.5368444047   1.7833858297
C    5.1836047658  -0.4027213701   1.6361446807
C   -5.7141275370  -2.4401808414   3.7930623173
C   -3.1801658143   2.6847023923  -0.3648008674
H    0.6922529003  -0.6067368160  -2.5452649205
H    1.6732408839  -1.4209976487  -1.3164819187
H    1.6045562609   0.8381516867  -4.1161727183
H   -1.4274284527   0.4382594138  -0.0188791007
H    5.9829560058   0.8374873359  -1.8565956730
H    3.5291318533   1.9521785344  -5.1679165518
H    5.7319427708   1.9456161161  -4.0301623106
H   -1.6966196419  -2.3860313101   1.9494173445
H   -6.0981544640   1.0847841407   1.9045106866
H    5.7870082121  -1.3043483200   1.5302613798
H    5.7518910681   0.3473525104   2.1792143166
H    4.2756732814  -0.6370805052   2.1917200571
H   -6.6316999307  -2.6390913893   4.3406830885
H   -5.5467681107  -3.2403285685   3.0718714951
H   -4.8790772613  -2.4071786604   4.4930640239
H   -2.2997117312   2.8440353152   0.2585026889
H   -2.9282863717   2.0397427990  -1.2073247776
H   -3.5171317271   3.6445480153  -0.7472395736
*