! 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    1.4960666388  -0.8802812015   0.0840322504
O    2.2850312326  -1.9085387463   0.7304452560
O    1.8425389756   0.5169155582   0.2868852517
O    2.6593374661   2.7281424976  -1.9433284468
O    0.8873294128   1.5320057634  -2.5676527647
O   -0.4285988113  -3.1805392547   0.2418844122
O   -2.2292404089   2.5691923592   1.9736875528
O   -5.7627861393  -0.1821177702   3.1991201414
N   -0.0875671750  -0.9586028939   0.5864344386
N   -2.0808303644  -1.9677523118   1.1921061598
N   -2.1289488746   0.3224495880   1.5854715574
N   -3.9229966085  -1.0802374163   2.1914060937
C    1.4254179708  -1.2244117517  -1.6791799040
C    2.7312375487  -0.8178386120  -2.2921579498
C    3.0553566113   0.5185437027  -2.5670670832
C    3.6861346039  -1.8027323796  -2.5155583477
C    4.3134753345   0.8288821619  -3.0757288701
C    4.9313814280  -1.4877490242  -3.0374395298
C    5.2442818112  -0.1685347083  -3.3207554657
C    2.0721458077   1.6185536382  -2.3553049804
C   -0.8245663431  -2.1084864993   0.6450226676
C   -2.7294969946  -0.8522371704   1.6766059225
C   -2.7878206642   1.3761939312   2.0560193863
C   -4.5666498431  -0.0225236054   2.6648503971
C   -4.0435904922   1.2658044341   2.6275617660
C    1.8260395697   3.8661761492  -1.7300894172
C   -0.9494476821   2.6913148289   1.3569393852
C   -6.3291211018  -1.4887859693   3.2448265248
H    0.5692497641  -0.6887611230  -2.0809520066
H    1.2492449786  -2.2945456841  -1.7816736784
H    3.4486117884  -2.8330293044  -2.2830952580
H   -0.5405381199  -0.0885718209   0.9035187232
H    4.5722686856   1.8549180727  -3.2989056592
H    5.6551108919  -2.2720180231  -3.2149431474
H    6.2126913912   0.0892793874  -3.7280581474
H   -2.6094085305  -2.8283618818   1.2488352389
H   -4.5810789883   2.1200300273   3.0126716095
H    1.3232393212   4.1756926661  -2.6463275897
H    1.0812192198   3.6724053176  -0.9576094732
H    2.4864853745   4.6613893788  -1.3961858563
H   -0.7136219457   3.7518870547   1.3838996888
H   -0.1813889923   2.1473340590   1.9077820423
H   -0.9707226454   2.3567033207   0.3187082547
H   -7.2998959343  -1.3701262722   3.7190100093
H   -6.4662309468  -1.9047317097   2.2465838547
H   -5.7216133732  -2.1722545643   3.8382428847
*