! 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   -3.0014490763  -0.1316799906   1.0655405453
O   -2.4096920277   0.4977025175  -2.6010862051
N   -2.3421888307  -0.3662731163  -0.4787089362
C    1.8827419812   0.6320672448   0.4120817261
C    0.6127893960   0.2824125948  -0.3596194528
C    3.0618972067  -0.2999143185   0.1547497794
C   -0.0079958654  -1.0481953108   0.0463737029
C    4.3325045236   0.1467573320   0.8687476719
C   -1.3077982403  -1.3652831033  -0.6805247374
C    5.5247557255  -0.7669623363   0.6124382219
C    6.7876753294  -0.3077434508   1.3257261830
C   -2.7925378423   0.5066362037  -1.4379644419
C   -3.7657230634   1.4019903316  -0.8271607102
C   -3.9566826697   1.1642030970   0.4790604761
H    1.6602004470   0.6511209618   1.4846848881
H    2.1777830843   1.6524970867   0.1481558779
H    0.8267503388   0.2718876057  -1.4335450116
H   -0.1148131685   1.0844983005  -0.2029956391
H    3.2507362869  -0.3528093085  -0.9233986896
H    2.8151391625  -1.3184021014   0.4709782584
H   -0.1721159661  -1.0667059074   1.1291951351
H    0.6767896730  -1.8730210791  -0.1661981305
H    4.1434903040   0.2003926556   1.9467740905
H    4.5853130165   1.1655913075   0.5548773349
H   -1.6899776122  -2.3397825469  -0.3687045221
H   -1.1409855539  -1.4182489695  -1.7560279197
H    5.2775360422  -1.7849402242   0.9293443098
H    5.7144290500  -0.8218835532  -0.4640911748
H    7.6260640019  -0.9769183979   1.1258758100
H    7.0848306125   0.6929748524   1.0055162423
H    6.6450938652  -0.2762691210   2.4078163768
H   -4.2663597955   2.1759281808  -1.3884150403
H   -4.6187405288   1.6846940615   1.1553540006
*