! 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   -1.4816272956   0.6044897986   1.1608036741
O   -1.8291882132   0.1668937617  -2.5636372182
N   -1.7185951103  -0.2118037318  -0.3042390232
C    1.9724180751  -2.1374906623  -0.1696581522
C    0.6052962913  -2.1487376536  -0.8508919996
C    2.2259149263  -0.9321566365   0.7377074198
C   -0.5624931378  -2.3578062014   0.1161973805
C    2.2131797444   0.4088653176   0.0108478672
C   -1.8466722939  -1.6593997271  -0.3108349685
C    2.4084827296   1.6174836385   0.9218909968
C    3.7533804103   1.6564897267   1.6342817346
C   -1.6853423647   0.5881903076  -1.4225201767
C   -1.4586013849   1.9633432488  -1.0003694261
C   -1.3291236185   2.0945900204   0.3282848104
H    2.7522216106  -2.1706612613  -0.9371323922
H    2.0908876232  -3.0554617460   0.4155703548
H    0.5852463235  -2.9372525776  -1.6075989325
H    0.4773372476  -1.2177456305  -1.4082610534
H    3.1937632284  -1.0758814992   1.2261968092
H    1.4882602344  -0.9065762531   1.5475616072
H   -0.2975703178  -2.0219749142   1.1237284836
H   -0.7797681495  -3.4238427406   0.2175591609
H    1.2633544726   0.5347412600  -0.5166729841
H    2.9878378870   0.4091276803  -0.7652065362
H   -2.6764502245  -1.9468021274   0.3380993427
H   -2.1266957951  -1.9412343041  -1.3256021935
H    2.2955324593   2.5267090868   0.3242784933
H    1.6018936724   1.6445067600   1.6616234146
H    3.8745726687   0.8280456928   2.3339924725
H    4.5814463119   1.6086634322   0.9228958528
H    3.8698581974   2.5783058382   2.2072362858
H   -1.3971809160   2.7774310224  -1.7071224082
H   -1.1533089316   2.9996091434   0.8922547020
*