! 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    1.4002112068  -1.8207597786  -0.5818489199
O    0.9060571084  -1.4004033917  -1.8823501081
O    1.6110283610  -3.2279760109  -0.3087861694
O    1.9973913804   0.9855346718  -3.7506185879
O    3.6146050905  -0.3665409801  -3.0237491106
O    1.1666736886  -1.9602626685   2.4110022926
O   -3.3676784671   0.7373465895  -0.9867281739
O   -5.0867771650   0.5234108559   3.3203903889
N    0.2704118906  -1.1909027544   0.4683827822
N   -0.8851869349  -1.0212468481   2.4715646763
N   -2.1154571352  -0.1351651659   0.7104161630
N   -2.9804753154  -0.2471590523   2.9003289327
C    2.9139213654  -0.9425587052  -0.1945957923
C    2.7444636855   0.5395108360  -0.3024014630
C    2.6433221180   1.2172085402  -1.5245874268
C    2.6294606591   1.2649268251   0.8779321910
C    2.4413646473   2.5945648888  -1.5333790224
C    2.4494490168   2.6391222064   0.8631761010
C    2.3567291674   3.3062569077  -0.3471118008
C    2.8080561469   0.5086487661  -2.8244062940
C    0.2515377151  -1.4347328745   1.8139616210
C   -2.0411271939  -0.4426962350   1.9942288699
C   -3.2482546796   0.4170460719   0.2878204100
C   -4.1041051970   0.3055227810   2.4668629148
C   -4.3090242803   0.6697114258   1.1403559081
C    2.0816371335   0.4101154965  -5.0535842684
C   -2.2853846173   0.4631248450  -1.8728448388
C   -4.9135123529   0.1503356757   4.6847005528
H    3.6571279969  -1.3525558384  -0.8782273303
H    3.1924820779  -1.2419929124   0.8159246751
H    2.6938440315   0.7462087475   1.8263622221
H   -0.5507109257  -0.7193143148   0.0631144615
H    2.3704408198   3.1276730969  -2.4717856760
H    2.3806393494   3.1832473410   1.7956207267
H    2.2187288432   4.3788381845  -0.3723973973
H   -0.8780897344  -1.2033801707   3.4666106534
H   -5.2314181532   1.1160093204   0.7994453031
H    3.0662049528   0.5600159785  -5.4961649412
H    1.8519758520  -0.6549730456  -5.0327009405
H    1.3372129436   0.9244409480  -5.6547808451
H   -2.0698663844  -0.6040797282  -1.9287790205
H   -2.6128585383   0.8057264441  -2.8506552450
H   -1.3848220477   1.0108435863  -1.5928239341
H   -5.8435053555   0.4158181115   5.1802217113
H   -4.7431909590  -0.9206132407   4.7923773956
H   -4.0917211698   0.6935952604   5.1507159226
*