! 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   -3.0359265890  -0.9462681585   0.2632111070
O   -1.7926924393   2.2177333748  -1.3604706858
N   -2.0361608786   0.0398966741  -0.6872596837
C    1.6482584235  -0.3114048899   1.7181589007
C    0.6979514063   0.1620180555   0.6198928439
C    2.9351517309  -0.9818413784   1.2421370343
C    0.2065818921  -0.9585493229  -0.2866271205
C    3.8250349832  -0.0941167925   0.3804792343
C   -0.8418931369  -0.5154693955  -1.2984227407
C    5.1587939765  -0.7460743903   0.0351985965
C    6.0495758052   0.1413955026  -0.8208914116
C   -2.4068445163   1.3608349689  -0.7374752254
C   -3.6172421057   1.5313010961   0.0550912384
C   -4.0384333254   0.3945728228   0.6290171812
H    1.1099005703  -1.0068978455   2.3701979392
H    1.9089576411   0.5466451222   2.3456673957
H    1.1711644009   0.9397954810   0.0130657597
H   -0.1580185459   0.6420589166   1.1037232773
H    2.7022871411  -1.9030855052   0.6981605853
H    3.5000005063  -1.2978121437   2.1252902002
H   -0.1851639503  -1.7836919626   0.3181637504
H    1.0359877065  -1.3786336714  -0.8615671897
H    4.0096371904   0.8509224694   0.9039954793
H    3.3082724861   0.1703407060  -0.5480362695
H   -1.1275358896  -1.3518082314  -1.9399978090
H   -0.4419619075   0.2619849642  -1.9487908100
H    5.6849434361  -1.0061538132   0.9590450831
H    4.9769763437  -1.6913225113  -0.4859710808
H    6.2796470215   1.0806702671  -0.3137964043
H    6.9980253812  -0.3462062269  -1.0517416916
H    5.5702179324   0.3905924674  -1.7697337706
H   -4.1049578739   2.4882688594   0.1604462886
H   -4.9017984227   0.2546763241   1.2628300558
*