! 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   -1.5904360575   1.6523197247   0.8038767687
O   -2.2649233459  -2.0553509213   0.1628889635
O   -1.6320041716   1.8586248605   2.2331370167
O   -1.6759255049   2.7608179849  -0.1145498493
O   -0.3459893896   0.4325636448  -1.6162334273
O    6.0636214152  -0.3453545397   0.4577615631
O    2.9668407536   0.8415342551   3.7054962945
N   -2.7751686676   0.5823633026   0.4322736562
N   -0.1330338342   0.8619891201   0.6013460149
N    1.6713437631   0.1155951781  -0.6561242083
N    3.8625108558  -0.1228005006  -0.1007187446
N    2.2946289396   0.4854722298   1.5523176217
C   -1.8020760208  -2.8501853078  -2.0001939209
C   -2.0319639903  -4.3276955542  -1.7396075884
C   -0.6913959698  -3.7454643925  -1.5186634550
C   -2.4001421215  -1.8981850557  -1.0410008538
C   -3.1859532593  -0.7577103550  -1.5790382943
C   -3.3263976499   0.4408906881  -0.8604010698
C   -3.8130751532  -0.8697939457  -2.8189433803
C   -4.0598162174   1.4898555749  -1.3976022473
C   -4.5435062623   0.1775037168  -3.3529651535
C   -4.6539809936   1.3629760908  -2.6429371953
C    0.3435125119   0.4745999393  -0.6204925907
C    2.6445487522   0.1658227741   0.3180899714
C    4.8208146220  -0.0780186730   0.8135376340
C    3.2654306879   0.5252324657   2.4596918371
C    4.5845014820   0.2451439727   2.1450736115
C    6.3388898751  -0.6504645177  -0.9066118438
C    1.6140042646   1.1457374715   4.0365923927
H   -1.7624540318  -2.5447909495  -3.0362957583
H   -2.6304008064  -4.5853959885  -0.8749478475
H   -2.1992089989  -4.9491927074  -2.6092271429
H    0.0884223252  -3.9608289203  -2.2369770108
H   -0.3497757014  -3.6102870507  -0.5007866217
H   -3.7438455343  -1.7951053502  -3.3749434122
H   -4.1880887296   2.4021053124  -0.8328134029
H   -2.6759167865  -0.2992008382   0.9337854278
H   -5.0251505738   0.0663525866  -4.3148843785
H   -5.2226753374   2.1899506022  -3.0470266132
H    1.9988520453  -0.1669064690  -1.5706024526
H    5.3744386447   0.2805824148   2.8810356233
H    7.4120443677  -0.8147276674  -0.9590989693
H    6.0704881366   0.1745185585  -1.5668532699
H    5.8213160189  -1.5531067243  -1.2315655128
H    1.6131828560   1.3554935240   5.1029751999
H    0.9502724743   0.3024025307   3.8430519513
H    1.2579737567   2.0289526474   3.5047957654
H    0.5240983868   0.8571090163   1.3929201067
*