! 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    0.5682219597  -0.1716263854  -1.4132451969
O    0.9497386832   1.1663549829  -0.9913565777
O    0.1680549209  -0.3971620081  -2.7868845200
O    3.9387284676   2.1773334480  -0.1882526898
O    3.4008595797   0.3382979219   0.9496724340
O   -1.1458751338  -2.6241721412  -1.2294298284
O   -5.9722555317  -0.4695695345   3.0312584695
O   -2.3601710907   2.3713563000   2.3668980018
N   -0.6701167717  -0.5704436004  -0.3764687074
N   -2.5683311136  -1.7289895755   0.2777243512
N   -4.2665563953  -1.1055883410   1.6564031809
N   -2.4374275168   0.3427166025   1.3234777144
C    1.8881269022  -1.3151952094  -1.0006361491
C    3.1074204383  -0.8997063665  -1.7674104125
C    3.9212549478   0.1726864025  -1.3766588601
C    3.3730899072  -1.5436003921  -2.9701617793
C    4.9824382266   0.5618479252  -2.1893661301
C    4.4438005254  -1.1642300647  -3.7645014784
C    5.2498489795  -0.1078711686  -3.3731016176
C    3.7082831868   0.8812257035  -0.0831749727
C   -1.4349567994  -1.6990170829  -0.5022064946
C   -3.1051560889  -0.7804623319   1.1210712234
C   -4.8075478580  -0.2085817847   2.4685015560
C   -2.9905693441   1.2344766748   2.1391886464
C   -4.2075209697   1.0118748045   2.7602823256
C    3.8110307960   2.9611867582   0.9975157618
C   -6.6178476735  -1.7055411481   2.7376251566
C   -1.1173383984   2.6147242959   1.7129920391
H    1.5490880106  -2.3076879684  -1.2959736225
H    2.0122491707  -1.2949190797   0.0793594783
H    2.7347892449  -2.3584865871  -3.2869458194
H   -0.9981501412   0.1524513036   0.2809774240
H    5.6196933622   1.3847846555  -1.8954647189
H    4.6392460416  -1.6885276053  -4.6903633475
H    6.0852355070   0.2004817112  -3.9872616119
H   -3.1156739669  -2.5744196155   0.1827893297
H   -4.6602067538   1.7358287666   3.4220495413
H    4.5255172712   2.6526431124   1.7608718700
H    4.0218748189   3.9851067643   0.7021234811
H    2.8009462922   2.9057467306   1.4039786451
H   -6.8369532518  -1.8044363539   1.6743011933
H   -6.0228580727  -2.5592993755   3.0625125011
H   -7.5510115950  -1.6873413142   3.2946360281
H   -1.2302946705   2.6410361107   0.6285895826
H   -0.7925742191   3.5940073537   2.0549621218
H   -0.3625803558   1.8773817851   1.9904741135
*