! 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   -0.5305439582   1.8826963704   1.2677381486
S    5.1784130470  -0.1586403514  -0.5007214490
O   -1.7133655973   2.6307304749   0.8839686039
O    0.0999079030   2.1324838686   2.5451745242
O   -1.6304278544   1.0830272956  -1.6322506153
O    5.9690115090  -1.0965837186   0.2796509867
O    5.6713612138   0.3272982353  -1.7804122648
O   -1.5206620549   3.1237313620  -2.5370384269
O    1.0235982723  -0.6274934334   1.5625161874
O   -3.6590680204  -5.3122412846   0.0733943221
O   -5.1863960160  -0.9716000365   0.6764186595
N    4.9624185298   1.1615564471   0.4502757282
N   -1.0156663797   0.2973806731   1.1913299673
N   -0.7133080975  -1.9981983028   1.1094634235
N   -2.1826259981  -3.6531299822   0.5946713925
N   -2.9583272078  -1.4423258349   0.8638982872
C    0.7013814075   2.0757428456   0.0026095614
C    3.0282836204   2.3985606703  -0.5187961751
C    4.4699273145   2.4208811946  -0.0807033240
C    2.0225772004   2.1412606329   0.4072571422
C    0.3434849016   2.2919289436  -1.3302775741
C    2.6777299624   2.6191188511  -1.8417115965
C    1.3492807798   2.5827737553  -2.2396578928
C   -1.0452440013   2.2377257657  -1.8774769338
C    3.5970337739  -0.9182833150  -0.7823420711
C   -0.1559267472  -0.7581780898   1.3166044201
C   -2.0136014264  -2.3682611292   0.8424536188
C   -2.9378926491   0.8884324242  -2.1773594171
C   -3.4238712170  -4.0424086902   0.3420546546
C   -4.2029378476  -1.8515925294   0.6335178928
C   -4.5082810049  -3.1714352205   0.3514882290
C   -2.5649369100  -6.2251940145   0.0460754494
C   -4.9184861497   0.3492288789   1.1379215501
H    4.6061660846   3.1561286875   0.7124645682
H    5.1092654257   2.7349680902  -0.9040614275
H    2.2786323360   2.0008909068   1.4487831046
H    3.4438982155   2.8289618432  -2.5773078887
H    1.0994749760   2.7644481212  -3.2764490628
H    4.7340926423   0.9506431292   1.4136338280
H   -2.0027932731   0.0927032397   0.9864700473
H    3.7696987351  -1.8301463658  -1.3537725121
H    2.9530878580  -0.2547968739  -1.3538945384
H    3.1318597618  -1.1668068794   0.1680436288
H   -2.9184952859   0.9329147101  -3.2665358678
H   -3.6451934124   1.6277707391  -1.8021344960
H   -3.2454043625  -0.1076197713  -1.8720875336
H   -5.5186728461  -3.5029135984   0.1616743457
H   -2.0696579648  -6.2917946457   1.0147854566
H   -1.8325298891  -5.9536204352  -0.7143251608
H   -2.9963994413  -7.1913106433  -0.2023519422
H   -4.2695430853   0.9014125968   0.4568222565
H   -5.8824748862   0.8494974157   1.1749325610
H   -4.4801167729   0.3473905053   2.1363805213
H   -0.0523318549  -2.7631124383   1.1467583767
*