! 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    1.8066698105  -0.9661139581  -1.3601981482
O    2.2363061995  -2.2201199880  -1.9323117247
O    1.8470018286   0.2402829991  -2.1534708686
O    2.3345416584   2.6145262264   1.5632119003
O    0.8093221750   1.6471693851   0.2365519230
O    0.5993784907  -2.8805126843   0.4979794617
O   -5.6902442966  -0.6493860081   1.1612952787
O   -2.9430546366   1.7752608042  -1.7942628501
N    3.6546712985  -1.5281326651   0.6174279258
N    0.2414714570  -1.0901402960  -0.8476531900
N    4.2475748016  -1.0110299542   1.6826800057
N   -1.4625881707  -1.9586249576   0.4676709711
N   -3.5966146272  -1.2495310377   0.7736112000
N   -2.1728814399  -0.0685913453  -0.6908845029
C    2.7258738483  -0.6909159725   0.1195706718
C    2.7269184787   0.4433444330   0.9193612767
C    3.7086402270   0.1736492569   1.8789050615
C    4.0764669108  -2.8447915278   0.1721472422
C    1.8491862241   1.6152300173   0.8466344186
C   -0.1534768859  -2.0350686314   0.0633394927
C    1.5754137531   3.8340457597   1.6428201187
C   -2.4517271567  -1.0455395779   0.1630731709
C    1.7571036745   4.7039376858   0.4204138002
C   -4.5713266881  -0.3828538734   0.5092079959
C   -3.1509032973   0.7856949072  -0.9499569092
C   -4.4091749026   0.6825047418  -0.3638306907
C   -6.8126825925   0.2033762099   0.9846544778
C   -1.6656438839   1.9014486607  -2.4175831205
H    4.0259550921   0.7887183709   2.7061186460
H   -0.4132546980  -0.3259530796  -1.0663188341
H    4.6025057620  -2.7853102778  -0.7771845590
H    3.2262811917  -3.5130162419   0.0844351144
H    4.7534330692  -3.2244753449   0.9300264231
H    1.9641194537   4.3336943780   2.5288158684
H    0.5225171421   3.6092449603   1.8206471339
H    2.8102956060   4.9205040294   0.2390923629
H    1.3342005698   4.2533606021  -0.4771734939
H    1.2472793276   5.6543840370   0.5861008397
H   -5.1838481370   1.3978330483  -0.5956812257
H   -7.1533154878   0.2140582966  -0.0527200706
H   -7.6034662215  -0.2052182876   1.6081909591
H   -6.5991147092   1.2233374252   1.3109949145
H   -0.8791276048   2.0857662250  -1.6862677595
H   -1.4207463042   1.0227574270  -3.0155276728
H   -1.7460379141   2.7623868652  -3.0760684445
H   -1.7309460757  -2.6672125222   1.1387052800
*