! 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   -2.3792631662   0.5332687653  -0.9209932512
O    4.7949173423  -0.3785298192  -0.4045752532
O   -2.6119665480   0.1147527133  -2.2842630928
O   -3.0133523966   1.7324744060  -0.4101967521
O    1.2557990595   2.4327488267   0.1751842644
O   -0.0500327212  -1.2352920798  -1.3943320618
O   -1.6374479399   1.1724797721   2.0862250088
O   -3.7263531523   1.1822920452   2.8847387544
N    3.2665771750   1.2784771933   0.0052842617
N    1.4888723358   0.2533129155  -0.6411442449
N   -0.7438593292   0.8210425561  -0.7196256386
N    2.5214093330  -0.6331795677  -0.8382701253
C   -2.7633820241  -0.8242190092   0.1542823059
C    3.5537629325   0.0172109978  -0.4390863602
C   -3.0128165576  -0.6190537813   1.5131376529
C    1.9203680310   1.4547424806  -0.1137514325
C    0.1962522274  -0.1405489455  -0.9604812145
C    5.1117070263  -1.7311287097  -0.8086150148
C   -2.9364643804  -2.0717479284  -0.4257238039
C    5.6941534720  -1.7700600426  -2.2029012028
C    4.2040334868   2.2497457874   0.5231996570
C   -3.4478208453  -1.6935379421   2.2764364609
C   -3.3409988334  -3.1395992143   0.3601967015
C   -3.5980339932  -2.9496998598   1.7072496528
C   -2.8549008136   0.6877177757   2.2197868876
C    4.7455286587  -1.3380087367  -3.3102512650
C   -1.3675747758   2.4464814263   2.6780988857
H   -0.4732509266   1.7145989577  -0.3058981634
H    4.2257414469  -2.3617223385  -0.7232870475
H    5.8433074401  -2.0744952956  -0.0784615122
H   -2.7703477078  -2.2189181051  -1.4826647944
H    6.6080441749  -1.1710668597  -2.2316395696
H    6.0051948278  -2.8051932899  -2.3682376739
H    4.6772483920   1.8804674205   1.4303317322
H    4.9643929630   2.4791169812  -0.2195961192
H    3.6619498848   3.1609707776   0.7582562352
H   -3.6579713711  -1.5523983582   3.3283264697
H   -3.4671649206  -4.1144000936  -0.0900984144
H   -3.9255167251  -3.7779322734   2.3207640147
H    5.2107865178  -1.4871032279  -4.2852667481
H    3.8188420220  -1.9130685471  -3.2951644314
H    4.4839268827  -0.2813052421  -3.2418745913
H   -0.3305336851   2.6693952976   2.4461514735
H   -1.4959330196   2.4159744956   3.7596842455
H   -2.0080338667   3.2209997674   2.2563406635
*