! 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   -1.8831839111  -1.1654848697  -0.8035888077
O   -0.2746994675  -1.0651437121  -0.5332029251
O   -2.0313566504  -2.5979104908  -0.8945942581
O   -2.2423871617  -0.3267004593  -1.9173061425
N    1.8341782290   2.3612978413  -0.2503419167
N   -0.2398509259   1.2286615956  -0.3792979173
N   -2.5320197714  -0.5825837422   0.5648438563
N   -0.1344493811   3.5208612481  -0.2517446081
C    2.5028388908  -1.3501723834  -0.4949825205
C    2.6260004065  -2.0237869678   0.8732670774
C    1.8071337138  -0.0219081612  -0.4388866272
C    3.3265282861  -3.3737931315   0.7996779177
C    2.4741843003   1.2017821614  -0.3205126534
C    0.4231604486   0.1051392993  -0.4514552831
C    3.4595123534  -4.0437512371   2.1583511042
C    0.5002068294   2.3365330053  -0.2908583319
C    3.9681169773   1.2619151870  -0.2766696891
C   -1.5653232465   3.6779370934  -0.1408694601
C   -2.5644875294  -1.4834796445   1.7089689448
C   -3.6245491185   0.3766932978   0.4534951890
C   -2.0900019545   3.4954032434   1.2744078707
H    3.5003108485  -1.2231733910  -0.9216004437
H    1.9769733766  -2.0200508895  -1.1798597476
H    1.6294232880  -2.1526941890   1.3076227329
H    3.1719885843  -1.3645295348   1.5565367269
H    2.7752859749  -4.0309383767   0.1198249217
H    4.3193079733  -3.2436930286   0.3573244583
H    4.0375034152  -3.4284136519   2.8509687367
H    2.4823195855  -4.2190835045   2.6129874652
H    3.9618700595  -5.0092902179   2.0813362706
H    4.3006684281   2.2801618135  -0.0875022685
H    4.4028112709   0.9347404705  -1.2233500692
H    4.3759164535   0.6161385705   0.5021458803
H    0.4483773339   4.3256734684  -0.0903329932
H   -1.8076562232   4.6777785465  -0.5013230759
H   -2.0507785603   2.9771808761  -0.8201638071
H   -3.3882758283  -2.1986602121   1.6602106928
H   -2.6797745169  -0.8781370679   2.6058095053
H   -1.6278333061  -2.0288362811   1.8097183060
H   -4.5600463369  -0.0866462523   0.1315130602
H   -3.7793190671   0.8084595899   1.4395206277
H   -3.3681233581   1.1818717470  -0.2270679286
H   -1.8712404621   2.4964756489   1.6515710941
H   -3.1713535874   3.6376650082   1.3029716175
H   -1.6419168945   4.2206790398   1.9554128008
*