! 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    2.0552143635   1.4595388729   0.1620893807
O    2.5972168789   0.8122325960  -1.2088900584
O    1.0728238089  -1.2083906090  -1.9365148845
O    2.9724726624   1.1496779049   1.2230539089
O    1.7414766019   2.8111221563  -0.2143982144
O   -3.1176650511   2.9598884709  -0.1758861541
O   -5.3596551073  -0.3808990563   2.1362583934
O    1.3111437010  -1.2492489042   1.2917050113
N    0.5990277363   0.7470168745   0.4406994643
N   -0.8964336378  -0.7921765135   1.3129422584
N   -1.9919900863   1.1073971877   0.5453268153
N   -3.1247687156  -0.5912595120   1.7257735193
C    3.1514422696  -0.4628899397  -1.2138117497
C    2.3372364316  -1.5200841887  -1.6293496894
C    4.4749223680  -0.6464796899  -0.8781568770
C    2.8971620835  -2.7915099864  -1.6915235828
C    5.0233370960  -1.9212475735  -0.9434565056
C    4.2301396204  -2.9820884152  -1.3468778060
C    0.1626745435  -2.2482575384  -2.2733656882
C    0.4160862148  -0.4822165163   1.0325074764
C   -2.0504456294  -0.0474323597   1.1878732116
C   -1.1647610514  -1.6086887342  -2.5923431716
C   -3.1249148861   1.7976379970   0.4471365491
C   -4.2486250755   0.1040374320   1.6158681953
C   -4.3183574736   1.3363207742   0.9758761718
C   -1.8913731975   3.4538636977  -0.7085973538
C   -5.3198189110  -1.6438120286   2.7953273892
H    5.0783777081   0.1995401535  -0.5764784770
H    2.3089093875  -3.6431857543  -2.0046398332
H    6.0604816064  -2.0765829673  -0.6803917106
H    4.6463401133  -3.9794818959  -1.4011659838
H    0.0666730669  -2.9480763178  -1.4367131774
H    0.5278686478  -2.8099976272  -3.1391568668
H   -0.2520096483   1.2865538325   0.2123459218
H   -1.0161268383  -1.6838891985   1.7758776606
H   -1.5386029918  -1.0182759335  -1.7555662842
H   -1.0964245043  -0.9596624515  -3.4656842660
H   -1.8994135885  -2.3843758473  -2.8074506162
H   -5.2386116785   1.8964020360   0.8967162100
H   -2.1362466716   4.4039735164  -1.1759733162
H   -1.1531282066   3.6287768776   0.0751179149
H   -1.4807918456   2.7855455468  -1.4665352589
H   -6.3329652283  -1.8222106087   3.1460428664
H   -5.0296998305  -2.4445179114   2.1148982281
H   -4.6418588840  -1.6340003377   3.6487461667
*