! 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    2.2532036744   1.7264572066  -0.2102526235
O    2.8995255936   0.2526598111  -0.3510280734
O    1.0660958837  -1.6199643297   0.0158458971
O    2.6199803632   2.1275909284   1.1195709099
O    2.6065493017   2.5098738896  -1.3596158460
O   -1.3327652278   0.7719267025   3.6572617677
O   -4.9551290698  -0.9931564858   1.3542260992
O    0.1521081312   1.3890630291  -2.4178946991
N    0.6339751754   1.4541750097  -0.1759035574
N   -1.4307570230   0.7472832444  -0.9489040520
N   -1.3521337467   0.7647330907   1.3738702384
N   -3.1951022818  -0.1164031409   0.1974191281
C    2.5230498896  -0.5235023353  -1.4410944007
C    1.5507938085  -1.5072159504  -1.2284319534
C    3.1153727535  -0.3345773148  -2.6719213014
C    1.1592630797  -2.2822112060  -2.3162398421
C    2.7249752660  -1.1233862654  -3.7442703932
C    1.7424483249  -2.0819742361  -3.5607639465
C    0.2082592614  -2.7164041985   0.3173807601
C   -0.1760092650   1.2179340195  -1.2707407631
C   -2.0103764944   0.4596206117   0.2678894682
C    0.0224765293  -2.7735434236   1.8123521534
C   -1.9495519923   0.4811759239   2.5284927578
C   -3.7760468574  -0.4026270832   1.3545689085
C   -3.1969570997  -0.1156260784   2.5862650214
C   -0.0452505065   1.3825771338   3.6058650317
C   -5.5569912477  -1.3307635153   0.1070846847
H    3.8829820225   0.4184715353  -2.7908522794
H    0.3977575627  -3.0425419414  -2.2103048829
H    3.1846767077  -0.9835877699  -4.7127760977
H    1.4203704916  -2.6939248836  -4.3929875863
H    0.6532162238  -3.6514551399  -0.0374810552
H   -0.7539363324  -2.5949253322  -0.1908565803
H    0.2095948314   1.2613200641   0.7483958556
H   -2.0096334459   0.5429419333  -1.7531142749
H    0.9676121808  -2.9525550868   2.3250485506
H   -0.4131208593  -1.8560447923   2.2062524035
H   -0.6540011346  -3.5917286652   2.0588816606
H   -3.6811608751  -0.3518218587   3.5224761041
H    0.2402762115   1.5526933425   4.6403548038
H    0.6943617934   0.7265692923   3.1442023917
H   -0.0713268423   2.3397850147   3.0845981200
H   -6.4952561359  -1.8186001321   0.3578928831
H   -5.7620121213  -0.4456897115  -0.4950420768
H   -4.9367485124  -2.0200790742  -0.4661213249
*