! 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    1.5168864741   1.0599879776   1.9981735814
O    1.8947371970   2.4474365183   2.1119860533
O    1.2445715652   0.2857386844   3.1886192889
O    4.2570303648   0.9152163015  -1.1255073943
O    0.8493163447   1.8974125141  -0.7733535116
O   -5.5987991215  -0.1749769228  -1.3123844579
O   -3.4657961958  -1.0263893800   2.7206591184
N    2.6873906831   0.3496820655   1.0958741533
N    2.9413285804   0.5616391264  -2.9170922162
N    0.1188893918   0.8773298501   1.1203954588
N   -1.2594648449   1.0861118853  -0.7299183222
N   -3.4224804214   0.4490220061  -1.0270259815
N   -2.3456730361   0.0134269900   1.0240345992
C    2.4772224172  -0.8497722795   0.3894926866
C    2.7816322816  -0.9149937440  -0.9783455778
C    3.3653104127   0.2696074566  -1.6790578513
C    1.9767544068  -1.9726025285   1.0404834485
C    2.6422477856  -2.1311430400  -1.6414494938
C    1.8028546984  -3.1598015725   0.3486612556
C    2.1520567229  -3.2500456523  -0.9900071391
C    3.6068715984   1.6328048803  -3.6320329152
C    1.6679962993   0.1564655504  -3.4776924100
C   -0.0306073869   1.3323402011  -0.1606634540
C   -2.3869572074   0.4859112534  -0.2103432513
C   -4.5256356325  -0.1080527382  -0.5474164485
C   -3.4583800544  -0.5426267553   1.4932348602
C   -4.6147687642  -0.6317425054   0.7376009624
C   -5.5327305675   0.3395768276  -2.6394720622
C   -2.2751172234  -0.9557758003   3.5008310209
H    3.3012796145   1.0171331402   0.6331720042
H    1.7486878453  -1.9354094272   2.0963254823
H    2.9228414701  -2.2059530951  -2.6843912779
H    1.4157579442  -4.0247645488   0.8705593786
H    2.0474846688  -4.1847488010  -1.5238842486
H   -0.6868540875   0.4059872286   1.5561541059
H    3.4077402635   1.5199950671  -4.6963504804
H    4.6832817896   1.5954285696  -3.4851415912
H    3.2448197222   2.6147170081  -3.3171295518
H    1.0947176231  -0.4526250340  -2.7874804604
H    1.0732735628   1.0423496301  -3.7065159883
H    1.8074596222  -0.4070454721  -4.4013555023
H   -5.5204189756  -1.0806588618   1.1185993857
H   -5.3074286633   1.4060074053  -2.6492860049
H   -6.5198173271   0.1788691762  -3.0650363484
H   -4.7928064088  -0.1893933286  -3.2404268103
H   -1.9710205274   0.0756668253   3.6827408434
H   -1.4569816643  -1.5108130410   3.0398033404
H   -2.5195127327  -1.4206219375   4.4522263054
H   -1.3613695238   1.4369794096  -1.6730607617
*