! 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    1.6372789366   0.3883713864  -0.7433974320
O    2.0726683537   1.7319542097  -0.4186274438
O    1.5014422991  -0.0280200774  -2.1248261633
O    4.4556998348   0.7555686245  -1.5747801692
O    5.4473397366   1.4440280221   0.3110490939
O   -6.0765545663   0.4921362969   0.7730739750
O    0.5902174088   0.8100954777   2.0109274568
N    0.1240309839   0.1313490225  -0.1079930657
N   -1.5726599928   0.5194810407   1.4300575953
N   -2.4288149985  -0.0316581095  -0.6554297612
N   -3.8292094929   0.5039541525   1.1571580323
N   -4.7745623202  -0.0119598137  -0.9425660162
N   -3.3733402631  -0.5172065597  -2.6769839853
C    2.6670152892  -0.7527697773   0.1515220712
C    4.0174698144  -0.4590979901   0.3465547040
C    2.1064797997  -1.9031012796   0.6814548452
C    4.7827172315  -1.3147358349   1.1262116192
C    2.8934646522  -2.7653957504   1.4305588120
C    4.2252865783  -2.4655197520   1.6630524088
C    4.7092269818   0.7026789767  -0.2827100869
C   -0.2203688672   0.5161573516   1.1634236337
C   -2.6447229668   0.3182578397   0.5974499224
C   -3.5337487593  -0.1815529911  -1.4037027703
C   -4.8509132643   0.3212921678   0.3297064260
C   -6.3066928718   0.8341797034   2.1490378340
C    4.9652564251   1.8711947293  -2.3061362203
C   -6.2605785103  -0.3742773950   3.0527997902
C   -2.0912245818  -0.7189324417  -3.3074242367
H    1.0604024038  -2.1330010945   0.5323899529
H   -0.6458267065  -0.0876326999  -0.7617299376
H    5.8276947783  -1.0916835012   1.2957842756
H    2.4546935718  -3.6639724009   1.8417752750
H    4.8367542809  -3.1279785961   2.2603109711
H   -5.6015151183   1.6004316562   2.4714206908
H   -7.3029669151   1.2738336007   2.1496575860
H   -4.2100132150  -0.6215255667  -3.2273816568
H    6.0548164991   1.8753768081  -2.3127679328
H    4.5997629531   1.7522956143  -3.3218197217
H    4.5992954787   2.8133563256  -1.8984615955
H   -6.5415964717  -0.0719707624   4.0625508636
H   -6.9653862663  -1.1406248150   2.7288073819
H   -5.2647150631  -0.8132624943   3.1031203419
H   -1.4755949520   0.1807750578  -3.2794805176
H   -2.2655186213  -0.9723823642  -4.3491826763
H   -1.5356438710  -1.5385601673  -2.8504502910
H   -1.8092568836   0.7781870952   2.3794707164
*