! 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   -2.3785523744   0.6089282498  -1.0993119728
O    4.7457974198  -0.3769192678  -0.3406680554
O   -2.6668612995   0.1279287594  -2.4311092306
O   -3.0042982230   1.8213664001  -0.6106680864
O    1.2681358547   2.5639759100  -0.1651877590
O   -0.0638055900  -1.1808276859  -1.5223207804
O   -3.2749354624   1.2949462036   2.8605619771
O   -1.2768185524   1.3546010951   1.8619054256
N    3.2526037290   1.3544203807  -0.1526980366
N    1.4774356392   0.3215470220  -0.7990696961
N   -0.7411726461   0.9205140357  -0.9830708502
N    2.4941285293  -0.6017128621  -0.8747402084
C   -2.6988004582  -0.7035173246   0.0508454245
C    3.5229627297   0.0551381998  -0.4775835648
C   -2.7570830862  -0.4588572600   1.4252560421
C    1.9171826541   1.5527008660  -0.3475102888
C    0.1893980341  -0.0684558369  -1.1400046810
C    5.0042793483  -1.7693526798  -0.6156917446
C   -3.0064633735  -1.9503522282  -0.4690453665
C    5.1539670878  -2.0534026001  -2.0954265841
C    4.1918437747   2.3414735855   0.3305527748
C   -3.1277808928  -1.4981498796   2.2675104627
C   -3.3572423255  -2.9812283831   0.3898118918
C   -3.4164036739  -2.7549131979   1.7538717412
C   -2.3476764314   0.8367128716   2.0463575750
C    5.5046367429  -3.5177985272  -2.3171953386
C   -2.9689363074   2.4838049644   3.5965272953
H   -0.4744672385   1.8105708257  -0.5584325548
H    4.2160522468  -2.3788748543  -0.1675334255
H    5.9334043440  -1.9763416258  -0.0863033739
H   -2.9829923250  -2.1263892820  -1.5345638776
H    4.2285237185  -1.8150819220  -2.6232268564
H    5.9383725044  -1.4157041459  -2.5098984006
H    4.9796825812   2.5087382242  -0.4002802639
H    3.6600283933   3.2752008110   0.4880406804
H    4.6288475941   2.0252936424   1.2750273979
H   -3.1751749348  -1.3359969819   3.3360632488
H   -3.5905124634  -3.9561573315  -0.0153081784
H   -3.6917411992  -3.5552486631   2.4272083277
H    5.6235552167  -3.7292533009  -3.3796382671
H    6.4392387288  -3.7881927992  -1.8223792529
H    4.7239067142  -4.1792271433  -1.9375635842
H   -2.8059433635   3.3298494673   2.9294263397
H   -2.0926956055   2.3434207669   4.2288236619
H   -3.8369667176   2.6780139135   4.2194379356
*