! 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    2.2489142126  -1.6495016527   0.6476249662
O    2.8705522601  -2.9126422739   0.9789817500
O    2.7491508217  -0.4191648323   1.2366765968
O    2.6305239888   2.5231252169  -0.1036536223
O    3.8140939781   1.0430802945  -1.2794822180
O    0.0566507023  -3.6722279839   0.2068053410
O   -5.0503702533   0.6673445373  -0.2420957651
O   -1.1633283383   2.3061924837   1.6882187111
N    0.6388971403  -1.6532706736   1.0904785489
N   -1.5716086654  -2.1560027210   0.5897749471
N   -3.3174602094  -0.7516570847   0.1965942769
N   -1.3450313337   0.0834138419   1.1835713116
C    2.2034957241  -1.4753640610  -1.1484184598
C    1.2247907663  -0.4170023109  -1.5562252046
C    1.4313574163   0.9535172758  -1.3421242442
C    0.0029425148  -0.8348698858  -2.0736313583
C    0.4059067698   1.8557672250  -1.6149265805
C   -1.0043463490   0.0714530904  -2.3691531582
C   -0.8063791781   1.4204996327  -2.1277738980
C    2.7544144235   1.4807429408  -0.9045032367
C   -0.2593608100  -2.5725328921   0.6038230735
C   -2.0924798553  -0.8788182318   0.6703762909
C   -3.8304072524   0.4701861112   0.2233392160
C   -1.8687908012   1.3057020471   1.1967289741
C   -3.1398943590   1.5709932606   0.7156946656
C    3.8286982317   3.1423120191   0.3624638938
C   -5.7688824027  -0.4396140070  -0.7791862495
C    0.0951638229   2.0361166493   2.2991387178
H    1.9238740112  -2.4506756754  -1.5465065552
H    3.2345576121  -1.2790136077  -1.4412346473
H   -0.1636320222  -1.8897438155  -2.2549010540
H    0.2439741557  -0.7375248516   1.3514854311
H    0.5556490103   2.9139282621  -1.4498047471
H   -1.9399997083  -0.2815169332  -2.7816707708
H   -1.5878730416   2.1365386214  -2.3438601085
H   -2.2157836736  -2.8481874051   0.2289886848
H   -3.5657886089   2.5635215620   0.7300337631
H    4.4303043127   3.5251495601  -0.4614413613
H    3.5103445608   3.9707055260   0.9888249044
H    4.4253443851   2.4508330149   0.9571373195
H   -5.2552612591  -0.8768061450  -1.6358466471
H   -5.9396274721  -1.2134660019  -0.0304503855
H   -6.7254466174  -0.0378316778  -1.1030772920
H    0.4724091180   2.9991029667   2.6333984662
H   -0.0136453942   1.3780165434   3.1620699258
H    0.8082088537   1.6044006105   1.5991749667
*