! 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
I    4.8600812185   0.8153323481   0.7426929249
S   -0.0116144840  -0.4347058843  -1.9499015532
O    0.7231800934   0.3948089240  -2.8780463496
O   -0.5589720985  -1.7032343717  -2.3877703231
O   -0.3921115155  -3.7753055454   0.4711944734
O   -1.6610367045  -1.9372992932   0.4029534830
O   -0.1489420710   2.2244985254  -0.6620922819
O   -6.5339480703   2.1545168033   1.6258860013
N   -1.3189835565   0.4092078501  -1.3724178007
N   -2.3380813043   2.0890817852  -0.1315035381
N   -3.8143333087   0.3521018235  -0.5764039850
N   -4.4307548297   2.1793677789   0.7633458772
N   -5.9541925860   0.4202893219   0.3681862025
C    1.0222061542  -0.7305454851  -0.5314814984
C    0.7122658424  -1.7331896151   0.3884988498
C    2.2012723670  -0.0087311588  -0.4464773100
C    1.6217480920  -1.9955746381   1.4036316136
C    3.0808852542  -0.2781305729   0.5926631013
C    2.7977803636  -1.2693794966   1.5168629273
C   -0.5851261163  -2.4747477338   0.3978352370
C   -1.1880920124   1.6086203110  -0.7294794584
C   -3.5677726082   1.5085624559   0.0128795040
C   -5.0259783416  -0.1631585675  -0.3621128378
C   -5.6008419445   1.5883226938   0.9015105525
C   -1.5551807859  -4.6011922079   0.5810991777
C   -5.3206170937  -1.4693224974  -1.0057959052
C   -6.2529729289   3.3980389409   2.2671320958
H    2.4355106683   0.7455905945  -1.1833223475
H   -2.2255053303  -0.0811386870  -1.2879976875
H    1.4112681975  -2.7645659404   2.1345311343
H    3.4793840883  -1.4922123684   2.3258506428
H   -2.2188219452   2.9758573768   0.3421022347
H   -2.2069628733  -4.4825957455  -0.2840446367
H   -2.1131018062  -4.3803939869   1.4908670895
H   -4.5047884224  -2.1699883021  -0.8272973192
H   -6.2520609361  -1.8917233457  -0.6389721057
H   -5.3990899343  -1.3386029134  -2.0869281267
H   -7.1586448296   3.6584284175   2.8078179968
H   -5.4262063066   3.3067903627   2.9711700298
H   -6.0274368607   4.1803220276   1.5429247791
H   -1.1901268493  -5.6231318201   0.6200806192
*