! 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   -1.8813332437   0.8152723375   0.7146991858
O   -2.8909198786  -3.0699244069  -0.6836829290
O   -1.9939976800  -0.5599612243   1.1372506787
O   -2.5582760481   1.8817642496   1.4069883717
O   -0.2522722580   3.1599667214  -0.1309336429
O    2.5793578174  -1.9789827041   2.0761738194
O    6.0474225799   0.9787891003   1.2013494294
N   -2.3502995634   0.9224413827  -0.8612085434
N   -0.2354049567   1.0642718031   0.7431604993
N    1.7374694081   2.2280086989   0.3994629127
N    2.1373156473   0.1001928969   1.2436787930
N    3.8913264931   1.6102960951   0.7986935562
C   -4.3881808488  -1.2616191691  -0.9190765351
C   -5.0786456479  -1.3840349737   0.4175129959
C   -5.6190648804  -2.1202216744  -0.7454883187
C   -3.0883210405  -1.9448427285  -1.0948561727
C   -2.0292441438  -1.2654622757  -1.9068631586
C   -1.7209068876   0.0944107934  -1.8246409212
C   -1.3348293245  -2.0494954726  -2.8274768729
C   -0.7761625222   0.6535761732  -2.6776656400
C   -0.4051341079  -1.4900930688  -3.6873101647
C   -0.1343703898  -0.1309660941  -3.6207732938
C    0.3642965331   2.2140450387   0.3134995391
C    2.6191774389   1.2623431312   0.8374983631
C    3.0164285475  -0.8056787368   1.6601867936
C    4.7583099514   0.6977604959   1.2149000642
C    4.3783812929  -0.5595996944   1.6720125509
C    1.1782339594  -2.2418023657   2.0566785848
C    6.4723269418   2.2555239116   0.7341984066
H   -4.5175298836  -0.3266156313  -1.4454218383
H   -4.5595213472  -1.9447927490   1.1836205097
H   -5.5988213116  -0.5043366112   0.7728223013
H   -6.5234157221  -1.7572306698  -1.2160466069
H   -5.4869381457  -3.1939785939  -0.7809848411
H   -1.5530170009  -3.1073328195  -2.8926720405
H   -0.5448598953   1.7089532744  -2.6028412379
H   -2.4891642071   1.8871066915  -1.1479351734
H    0.1029535315  -2.1129027533  -4.4112561860
H    0.5873479884   0.3183877168  -4.2897446604
H    2.1667870485   3.0896616735   0.0885362786
H    5.0958965320  -1.2929799795   2.0099946227
H    1.0637231096  -3.2552964004   2.4317836629
H    0.7726781565  -2.1954105983   1.0451365871
H    0.6303723319  -1.5621796122   2.7104001974
H    6.0616204968   3.0649643962   1.3377916822
H    6.2023606990   2.4134010064  -0.3101598426
H    7.5553059098   2.2548904822   0.8266368045
H    0.3768140882   0.2961133498   1.0534695090
*