! 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   -2.2850320952  -1.5813583887  -0.0963417112
O   -1.5215068304   0.9822888538   1.0648766350
O   -2.0194724807  -1.8974977170   1.2934072332
O   -2.9467840146  -2.5598711695  -0.9326883929
O    1.1482778874   2.7541095162   2.7327265669
O   -1.4496257089  -0.6442581241  -2.7945865325
O    2.9857989343  -1.5483684867   1.5704000962
O    5.1650581549   0.2236373558  -1.9368223243
N   -0.7724389663  -1.2541308294  -0.7152189768
N    0.7469665349  -0.4857753426  -2.2962269328
N    2.9881551080  -0.1346285321  -2.1273484095
N    1.8082173373  -1.0300225757  -0.3022363874
N    4.1223707755  -0.6761789689  -0.1281242809
C   -3.1573716679  -0.0573973002  -0.2369477727
C   -2.6756343168   1.0926126657   0.4046920238
C   -4.3367926694  -0.0339023107  -0.9667267915
C   -3.4114423338   2.2692143553   0.2940569448
C   -0.9363454342   2.1381528190   1.6478908876
C   -5.0648031655   1.1391914478  -1.0602507256
C   -4.5949404446   2.2806590170  -0.4284733726
C    0.3886701808   1.6833151734   2.2429630244
C   -0.5659552507  -0.7963897588  -1.9831583072
C    1.8842436636  -0.5552289630  -1.5430841393
C    0.6952825067   3.2870388333   3.9561518684
C    2.9575615169  -1.0766150131   0.3498159528
C    4.0718381322  -0.2120695382  -1.3637472657
C    1.7803183752  -2.0550726956   2.1461720462
C    6.3863040984   0.2074187984  -1.1971248221
H   -4.6863958562  -0.9279515862  -1.4632546623
H   -3.0757559063   3.1816336492   0.7668908650
H    0.0353263025  -1.3209608621  -0.0850563322
H   -1.6005084780   2.5499570760   2.4139514736
H   -0.7596159721   2.9070694265   0.8890190976
H   -5.9858004453   1.1606748697  -1.6254514415
H   -5.1533799288   3.2047900170  -0.4982956913
H    0.2044189105   0.9332516606   3.0247695763
H    0.9825074417   1.2121845562   1.4559107540
H    0.8773038775  -0.1277273632  -3.2342515090
H    1.4576972660   3.9784621176   4.3146289607
H   -0.2426220910   3.8444590107   3.8614287953
H    0.5549384369   2.5097028470   4.7162345935
H    1.3734464203  -2.8804622388   1.5622569250
H    1.0281125061  -1.2740939754   2.2585057100
H    2.0573227157  -2.4176389819   3.1318256337
H    6.3174657896   0.8218526204  -0.3000533611
H    7.1353704282   0.6258520020  -1.8635591923
H    6.6731989708  -0.8065576341  -0.9208464835
*