! 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   -0.9628657232   1.2343119584  -1.3470322877
O   -1.5027176749   1.1825413304  -2.6875941148
O   -0.5009168590   2.4952019096  -0.7990949447
O    0.1946668349   0.8673685089   1.8629251173
O   -0.6179373149  -1.6004168920  -2.1370917861
O   -6.4080214426  -2.2829061556   1.2359028660
O    5.7700182912  -2.8851912164  -0.2617208212
O    4.2206399932   1.4189372636   0.5223402391
N    0.3653799270   0.2428634129  -1.2425938821
N   -1.0818345330   2.6949196868   2.2671194771
N   -5.1458354184  -1.5249084026  -0.5205530616
N    1.5218715025  -1.7590676654  -1.4454545244
N    3.6419300139  -2.3189104622  -0.8586146426
N    2.8540055298  -0.1332240700  -0.4500424680
C   -2.1437984264   0.5279153530  -0.2302662570
C   -2.0335679030   0.7657534620   1.1369108309
C   -3.1781606777  -0.2182022666  -0.7611618692
C   -4.1376964922  -0.7777038593   0.0817379408
C   -3.0005062255   0.2075843219   1.9594891022
C   -0.8651078565   1.4715062273   1.7646718196
C   -4.0394211822  -0.5575825017   1.4550544666
C   -2.1992917675   3.5290421693   1.8788290313
C    0.0182727405   3.3920616581   2.8994529905
C    0.3511973940  -1.0660948810  -1.6436029082
C    2.7222098772  -1.3722727180  -0.8906772275
C   -6.1667498199  -2.2049427118   0.0496306936
C    4.8089581819  -1.9820500605  -0.3296924911
C    4.0321640624   0.1927449502   0.0735544448
C    5.0778903087  -0.7111264163   0.1648313393
C    5.5141678551  -4.1993580676  -0.7489259841
C    3.1418070950   2.3503688903   0.4623649241
H   -3.2488654060  -0.3710599747  -1.8298273210
H   -2.9496434114   0.3702272841   3.0284150467
H   -4.7620397123  -0.9695167786   2.1398516603
H   -5.1071488061  -1.5843777142  -1.5280995856
H   -2.6014144906   4.0415141670   2.7523871777
H   -3.0022299402   2.9470468546   1.4368500697
H   -1.8883691276   4.2825275299   1.1520525681
H    0.6389234004   3.9140665121   2.1656194724
H   -0.3816067210   4.1304912870   3.5929190765
H    0.6452591238   2.7047407961   3.4608155679
H    1.4885978008  -2.7216572353  -1.7546278128
H   -6.7823595247  -2.6983707697  -0.7142364692
H    6.0336949992  -0.4470357064   0.5932641382
H    5.2915748397  -4.1987846141  -1.8161932038
H    4.6947545110  -4.6774757345  -0.2119103452
H    6.4294128271  -4.7594422298  -0.5753861887
H    3.5272962012   3.2732739228   0.8885710991
H    2.2912892296   2.0102366239   1.0524905394
H    2.8300133092   2.5414496608  -0.5654702071
H    1.1985640715   0.5864199087  -0.7456460847
*