! 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    1.3718049907  -1.8181516536  -0.6210556286
O    0.8720322722  -1.3657497521  -1.9079385870
O    1.5733587521  -3.2323500182  -0.3816285694
O    2.1180933506   0.9304192818  -3.8375479909
O    3.6559568741  -0.4645298949  -3.0292016863
O    1.1818185003  -2.0081130244   2.3679431851
O   -3.4027697635   0.7813137267  -0.8930494850
O   -5.0397721151   0.4844472718   3.4407816204
N    0.2552857622  -1.2024602244   0.4540230180
N   -0.8610159818  -1.0568822887   2.4817058755
N   -2.1206082037  -0.1315263860   0.7608990269
N   -2.9441455376  -0.2832268323   2.9646244228
C    2.8927860026  -0.9567062491  -0.2193379827
C    2.7419656587   0.5254420805  -0.3555804621
C    2.6880910774   1.1816705744  -1.5925306438
C    2.5930796311   1.2728467307   0.8075963931
C    2.5024080332   2.5610168742  -1.6321761064
C    2.4263121985   2.6483282451   0.7622195239
C    2.3842711716   3.2944393063  -0.4620152335
C    2.8764195492   0.4434303475  -2.8731379719
C    0.2594414550  -1.4672690237   1.7960320449
C   -2.0235246321  -0.4641069791   2.0366638331
C   -3.2587973983   0.4344785722   0.3720161247
C   -4.0742094432   0.2819130731   2.5638264505
C   -4.3024146226   0.6747638821   1.2494809383
C    2.2291544644   0.3244621133  -5.1256523776
C   -2.3386434213   0.5238385696  -1.8058524916
C   -4.8414988713   0.0748639941   4.7908563309
H    3.6431245456  -1.3857819790  -0.8830760698
H    3.1489382636  -1.2443275499   0.8001806631
H    2.6208824968   0.7695465774   1.7661077363
H   -0.5691422955  -0.7195459669   0.0702917789
H    2.4694927076   3.0768783786  -2.5820493847
H    2.3290163365   3.2097631768   1.6820158307
H    2.2581810392   4.3677633613  -0.5111851990
H   -0.8371830424  -1.2563229734   3.4732443123
H   -5.2288302709   1.1327461326   0.9348465503
H    1.5481640327   0.8708227881  -5.7710739969
H    3.2407716693   0.4034462318  -5.5219907660
H    1.9327032521  -0.7233133186  -5.0960933039
H   -2.6860779544   0.8843376602  -2.7704097831
H   -1.4324017743   1.0669672362  -1.5339908451
H   -2.1242389554  -0.5423649998  -1.8863521254
H   -4.6741706266  -0.9997264963   4.8666671741
H   -4.0073642774   0.6015624276   5.2548438392
H   -5.7601082522   0.3308314006   5.3122742490
*