! 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   -2.7317479422  -0.0540016337   1.0507044318
O   -1.3595160537   0.5551727119  -2.4044045615
N   -2.0292522296  -0.4305620306  -0.4448204226
C    1.0874855232   0.0044711261   0.6111354296
C    0.9461056441  -1.2076469619  -0.3076632540
C    2.0881815896   1.0442181055   0.1123874448
C   -0.2390629715  -2.1196686367   0.0237484454
C    3.5187235183   0.5490219891  -0.0880223999
C   -1.5363642518  -1.7726610630  -0.6965689779
C    4.1897596153   0.0328960198   1.1795764682
C    5.6509331256  -0.3317913180   0.9596562885
C   -1.8618291286   0.6391520986  -1.2907362728
C   -2.3795559068   1.8319592564  -0.6342517393
C   -2.8563873945   1.5939681621   0.5967850769
H    1.3623836485  -0.3393334180   1.6135488074
H    0.1236993691   0.5043011985   0.7339561698
H    1.8636251232  -1.7987193727  -0.2503498672
H    0.8717691506  -0.8783570746  -1.3488619757
H    2.1017096676   1.8835397615   0.8153695630
H    1.7202219269   1.4520933420  -0.8347557190
H   -0.4038908439  -2.1483151922   1.1057099464
H   -0.0077022143  -3.1477771532  -0.2655310855
H    4.1137456757   1.3762187581  -0.4888715185
H    3.5452134460  -0.2305969480  -0.8560977652
H   -2.3179522760  -2.4866695412  -0.4290760508
H   -1.3984498119  -1.8508160954  -1.7746866302
H    4.1183715175   0.7945011051   1.9629074281
H    3.6549448164  -0.8425020895   1.5593900452
H    6.2295817685   0.5312014238   0.6234892587
H    6.1158576020  -0.7002918675   1.8755604361
H    5.7576521131  -1.1115539234   0.2025342424
H   -2.3663513663   2.8006411296  -1.1104495592
H   -3.2944454822   2.3023836515   1.2847604815
*