! 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   -2.5221758184   0.7343246764  -0.9381720578
O    4.6378192121  -0.3329189380  -0.7378774282
O   -2.8408249752   0.4294106805  -2.3144090491
O   -3.1124779398   1.8909088543  -0.2934386046
O    1.1827005042   2.5232874056   0.0951364154
O   -0.2401263336  -1.0146776100  -1.6606558578
O   -1.5842226148   1.1155072181   2.0606787515
O   -3.6128760916   1.0623797883   2.9990343122
N    3.1642955587   1.3441199458  -0.1981241537
N    1.3505524413   0.3995463587  -0.8705060971
N   -0.8750810832   0.9965844510  -0.8133035577
N    2.3582652597  -0.4958032744  -1.1418281420
C   -2.8546343979  -0.7046506769   0.0435628023
C    3.4112760263   0.1065540272  -0.7221154964
C   -3.0132782039  -0.6132509979   1.4281368936
C    1.8198435038   1.5545962569  -0.2748221101
C    0.0396660649   0.0439182628  -1.1630932866
C    4.8495287882  -1.6762113336  -1.2181626789
C   -3.0791440365  -1.8979100572  -0.6259220371
C    6.3092714953  -2.0121733866  -1.0273437286
C    4.1339476596   2.2578957607   0.3635577850
C   -3.4091066868  -1.7461035282   2.1255163994
C   -3.4446244694  -3.0257449288   0.0922744585
C   -3.6111454699  -2.9487416981   1.4643730479
C   -2.7947421568   0.6265482768   2.2327601865
C    6.5945784837  -3.4386207887  -1.4731179405
C   -1.2592745327   2.3264165913   2.7497136759
H   -0.5729248785   1.8551508517  -0.3501139425
H    4.5624203671  -1.7286283421  -2.2711704142
H    4.2102755800  -2.3609700181  -0.6552813286
H   -2.9827060292  -1.9577426598  -1.6997826701
H    6.9262974568  -1.3137949376  -1.5977080732
H    6.5758996727  -1.8945093515   0.0257752103
H    4.8941967230   2.5057650548  -0.3733559003
H    3.6208002657   3.1701005138   0.6532812482
H    4.6041753022   1.8257918280   1.2442098247
H   -3.5487181546  -1.6932853278   3.1969673770
H   -3.6107704713  -3.9581798651  -0.4291007533
H   -3.9070152949  -3.8239547770   2.0264449383
H    6.0148094977  -4.1622402907  -0.8975983401
H    6.3579624116  -3.5872517229  -2.5280635125
H    7.6481685970  -3.6812658685  -1.3368402410
H   -1.3122546537   2.1935968921   3.8297733579
H   -1.9186616533   3.1402572579   2.4493516372
H   -0.2387862748   2.5653026480   2.4672536543
*