! 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   -2.1467432910   0.3286836305  -1.8532114624
O   -2.9892471384   0.4287944275   1.8110104525
N   -2.2621410930  -0.2194582805  -0.2561850740
C    2.1032982418  -1.1000963163   0.4593911134
C    0.7184795458  -1.0176483617  -0.1716175289
C    3.2116703288  -0.6633812209  -0.4907660002
C   -0.3822115992  -1.5022935162   0.7619723231
C    4.6199312958  -0.8035229826   0.0820585321
C   -1.7685461789  -1.5300661968   0.1365128974
C    4.9095627557   0.0371506630   1.3237844562
C    4.7406299570   1.5340309189   1.1071364129
C   -2.8343786732   0.6678933178   0.6189045786
C   -3.2045086010   1.8692493827  -0.1140356798
C   -2.8937452622   1.8072173961  -1.4183710279
H    2.2939591112  -2.1281146182   0.7880720271
H    2.1171790382  -0.4857118143   1.3654104944
H    0.7038083640  -1.6125020617  -1.0920547580
H    0.5276119429   0.0173168782  -0.4724300014
H    3.0359211392   0.3699684412  -0.8072195359
H    3.1501876914  -1.2642056500  -1.4040564213
H   -0.4058969559  -0.8916328378   1.6685759728
H   -0.1615066659  -2.5236425122   1.0869167813
H    5.3432980750  -0.5397752649  -0.6965685895
H    4.8037145679  -1.8572031613   0.3167580049
H   -2.4905986424  -1.9539235677   0.8352640521
H   -1.7773904224  -2.1749295804  -0.7441845301
H    4.2749086164  -0.2853433697   2.1542774881
H    5.9359302284  -0.1634714545   1.6437053415
H    3.7046751635   1.8069549605   0.8983475586
H    5.0481892093   2.0974666195   1.9896250557
H    5.3463460178   1.8849468069   0.2682867962
H   -3.6816707069   2.7118322544   0.3632977248
H   -3.0601379963   2.5603058761  -2.1749678202
*