! 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    1.1898982242   0.2409701481  -0.6425220419
O    1.9078505575  -1.0289382811   0.0502004698
O    4.0103334235  -0.2958635578  -1.3800698156
O    1.7708002333   1.4383852503  -0.0962505294
O    1.1082827089   0.0219573427  -2.0612321181
O   -2.0013239597   3.5321088783   2.2431806568
O   -6.0468948955   1.2601751049   2.3798943001
O   -0.9180036871  -1.8483990984  -0.7990296061
N   -0.2932472740   0.1606995665   0.0653665594
N   -2.4344940628  -0.6620007161   0.3816079257
N   -2.1826490659   1.4489053084   1.3242184871
N   -4.2361633414   0.2929369488   1.3856115797
C    2.5458356522  -1.9730915273  -0.7428095525
C    3.6670906723  -1.5853165220  -1.4805676892
C    2.0875061240  -3.2722057302  -0.7425767100
C    4.3178470082  -2.5435926158  -2.2484638486
C    2.7588658307  -4.2278491975  -1.4957866854
C    3.8604309920  -3.8561381860  -2.2490509352
C    4.8589194555   0.2780904552  -2.3697013253
C   -1.1895373572  -0.8524392505  -0.1686189996
C   -2.9637228063   0.4145066215   1.0613612956
C    4.8589189542   1.7717070695  -2.1655661497
C   -2.7372167830   2.4728569518   1.9666288409
C   -4.7760729178   1.3179982519   2.0296689598
C   -4.0655170531   2.4676305646   2.3565982705
C   -0.6360637602   3.5547300949   1.8340681990
C   -6.7986850042   0.0948148740   2.0515416279
H    1.2158427438  -3.5352677335  -0.1590724472
H    5.1830693212  -2.2817450799  -2.8425280726
H    2.4100602189  -5.2513476047  -1.4995966755
H    4.3803520476  -4.5921618162  -2.8479721579
H    4.4893381462   0.0251903233  -3.3681617076
H    5.8727278836  -0.1218981504  -2.2747102818
H   -0.6218151947   0.9691124888   0.6179934734
H   -3.0826340496  -1.4210375022   0.2158647808
H    5.4995761345   2.2374488443  -2.9140396434
H    3.8577486241   2.1877121668  -2.2736047963
H    5.2438410644   2.0421728188  -1.1823090486
H   -4.5176981786   3.2992814403   2.8768718478
H   -0.2474136218   4.5151416067   2.1621419364
H   -0.0584023616   2.7615562607   2.3101907763
H   -0.5383286260   3.4895809823   0.7497245475
H   -7.8030317708   0.2798942810   2.4234728589
H   -6.8398012877  -0.0693135533   0.9746707074
H   -6.3954127686  -0.7949529698   2.5353256290
*