! 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   -2.0678186959   0.7777488041  -1.3403932299
O   -2.7518676482   1.9553530036  -1.8190294843
O   -1.9571091031  -0.3853848846  -2.1914907783
O   -1.0670855870   2.8071133771   0.5207648565
O    3.0056433700  -1.1812732942  -2.1202500386
O    5.4496100425   1.0517792994   1.1328365459
N   -3.8183003987   0.9137474468   0.7963630510
N   -0.5098539789   1.1571496688  -0.9351099050
N   -4.2049497876   0.2600343286   1.8756847000
N   -1.5325973173  -3.0489694297   1.3141300821
N   -0.3743740321  -1.7115940258   0.0104978638
N   -0.4166117195  -3.5860243098   0.9034395314
N    1.0925579054   2.1610312338   0.4126121333
N    0.2863032479  -2.8143999493   0.1281285155
N    2.0312892858   0.4781552892  -0.8881781113
N    3.2697345158   1.6156752538   0.7647759821
C   -2.7972108820   0.2791813088   0.1805757920
C   -2.5118573966  -0.8572886800   0.9226993573
C   -3.4356069647  -0.8048519640   1.9720977603
C   -1.4900130010  -1.8629716358   0.7379950347
C   -4.5032601903   2.1461156134   0.4519386101
C   -0.2221825945   2.0927308838   0.0255690219
C    2.1738975198   1.3751505042   0.0701280705
C   -0.0099957143  -4.9270225576   1.2532001828
C    3.0920666024  -0.2713816755  -1.1693253502
C    4.3213603158   0.8640244751   0.4731117384
C    4.2979257257  -0.1252447146  -0.5030467776
C    1.8017742878  -1.2836094230  -2.8781140666
C    5.4972916601   2.0582234681   2.1403275962
H   -3.5520209218  -1.4979512626   2.7905357573
H    0.2338748489   0.4926800057  -1.1956993851
H   -5.0559947184   2.0399017634  -0.4776161033
H   -3.8002008542   2.9689292270   0.3727160090
H   -5.2006046194   2.3481135011   1.2579844290
H    0.9706442596  -5.1061440627   0.8258169275
H   -0.7225290245  -5.6426206446   0.8501874535
H    0.0366820298  -5.0243427390   2.3344185609
H    5.1618536626  -0.7315189032  -0.7333757504
H    1.9878298255  -2.0574760954  -3.6184001600
H    1.5708012041  -0.3505262246  -3.3934251681
H    0.9559429642  -1.5825571588  -2.2602348377
H    5.3073624819   3.0503067266   1.7303097269
H    6.5073114926   2.0245369852   2.5404004511
H    4.7870631779   1.8604591185   2.9434854207
H    1.2756039710   2.8426104434   1.1375133021
*