! 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   -0.9920439634   1.2997155237  -1.3994002182
O   -1.5852174412   1.2813835308  -2.7182013066
O   -0.5275894511   2.5505899340  -0.8303403140
O    0.3286217281   0.7978593368   1.7143032263
O   -0.6669904820  -1.5288244774  -2.2057362719
O   -6.2847241820  -2.3734423211   1.2819871100
O    5.5804270528  -2.9405891282   0.0128237535
O    4.2082639700   1.4767139508   0.3950318627
N    0.3541140570   0.3260173229  -1.3804540300
N   -0.9396742239   2.5784384756   2.3070650159
N   -5.1145384757  -1.5240879991  -0.4961294060
N    1.4632858917  -1.7105073491  -1.4902321174
N    3.5203304832  -2.3224235280  -0.7484014262
N    2.8236008415  -0.0781601033  -0.5463488564
C   -2.1152047217   0.5389976261  -0.2587246591
C   -1.9381148120   0.7145221138   1.1112181723
C   -3.1712953238  -0.1886245221  -0.7716361380
C   -4.0847449922  -0.7943592795   0.0905197462
C   -2.8615651500   0.1131750302   1.9532044233
C   -0.7407392442   1.3931209684   1.7150325188
C   -3.9202274248  -0.6362117287   1.4658863417
C   -2.0871581688   3.4214643666   2.0496745377
C    0.1767754540   3.2389304733   2.9494098562
C    0.3121867557  -0.9979804299  -1.7284444259
C    2.6520003630  -1.3396122706  -0.9001417452
C   -6.1008717202  -2.2403124084   0.0904172759
C    4.6720112739  -2.0012341554  -0.1777496894
C    3.9842148547   0.2305417343   0.0237719259
C    4.9764113577  -0.7112187948   0.2411090616
C    5.2857876725  -4.2740314624  -0.3935485114
C    3.1807044206   2.4480378307   0.2085325577
H   -3.2943219771  -0.2930750342  -1.8415098539
H   -2.7588704341   0.2272009087   3.0247109745
H   -4.6052159010  -1.0851843289   2.1659694494
H   -5.1213615624  -1.5422869167  -1.5058426358
H   -2.8779716094   2.8813690059   1.5386487243
H   -1.8060620149   4.2735771500   1.4271801389
H   -2.4917035987   3.8021276385   2.9875513984
H    0.7436353416   3.8495758788   2.2414054533
H   -0.2014729139   3.8931973526   3.7337373089
H    0.8493824880   2.5170638773   3.4041032417
H    1.4038716873  -2.6867204894  -1.7484478872
H   -6.7451746863  -2.7093965521  -0.6650572544
H    5.9186817849  -0.4608154038   0.7062157145
H    5.1278581629  -4.3428801356  -1.4700497795
H    4.4117364961  -4.6708366132   0.1231610799
H    6.1585944622  -4.8624101073  -0.1224813731
H    3.5857793095   3.3809054823   0.5924637899
H    2.2847297124   2.1880938634   0.7716173729
H    2.9339202390   2.5786102727  -0.8458384743
H    1.1937970645   0.6634010795  -0.8891842779
*