! 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   -0.9202745627   1.3763993660  -0.0855039088
O   -3.7703914211  -0.9150033902  -0.9699178208
N   -1.7084864021   0.0554122566  -0.7949848804
C    1.6498572006  -1.2830255123   0.1163796336
C    0.2993903054  -1.9097304100   0.4451166853
C    2.5056066049  -1.0568936482   1.3576463364
C   -0.5915121327  -2.1725044347  -0.7645752339
C    3.8524324513  -0.3926187364   1.0832205681
C   -0.9796522109  -0.9372814314  -1.5674230805
C    3.7541607013   1.0565721123   0.6188118101
C    5.1171433302   1.7014307655   0.4151080521
C   -3.0551158499  -0.0166099884  -0.5430223986
C   -3.4352617115   1.1249417845   0.2764483557
C   -2.4008090466   1.9242721173   0.5800898704
H    1.5066366619  -0.3314108349  -0.4037229425
H    2.1895400004  -1.9275791994  -0.5863696092
H   -0.2306907367  -1.2801068414   1.1669633784
H    0.4656522366  -2.8624627114   0.9564375064
H    2.6762643536  -2.0206054481   1.8477150161
H    1.9446642796  -0.4488242151   2.0762528662
H   -1.5026014478  -2.6819775796  -0.4419704145
H   -0.0864884672  -2.8562215019  -1.4533964973
H    4.4042108693  -0.9780382114   0.3390026554
H    4.4545933877  -0.4263289315   1.9970090638
H   -1.6133374654  -1.2256798556  -2.4066505612
H   -0.1032300962  -0.4545432608  -2.0011780661
H    3.1869708174   1.1171222447  -0.3140541973
H    3.1845237002   1.6315169217   1.3561127916
H    5.0253414604   2.7400698042   0.0932763225
H    5.7029963041   1.6948734478   1.3366679097
H    5.6974947498   1.1742527432  -0.3450337185
H   -4.4533639227   1.2911171539   0.5948093187
H   -2.4140080228   2.8285477457   1.1711634532
*