! 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   -1.5629749533  -1.3122006001  -0.1114719241
O   -0.3872027973  -0.6721544869   0.8459974727
O   -1.4057021089  -2.7280549158   0.1019988397
O   -1.4253491702  -0.7394958883  -1.4258344788
N    1.8852697034   2.4791838551  -0.2552760057
N   -0.2274021370   1.5025762404   0.1624185290
N   -2.9709032401  -0.8505266207   0.5504917499
N   -0.0378696423   3.6930213550  -0.5079816345
C    2.3907851687  -1.1493647037   0.6705642957
C    2.4240147485  -2.0408768437  -0.5736292515
C    1.7608124397   0.1851012415   0.4014380009
C    2.9707476754  -3.4406776818  -0.3114391095
C    2.4798642525   1.3334750752   0.0389928773
C    0.3897236634   0.3822733277   0.4370088734
C    2.1278053503  -4.2556064816   0.6605625479
C    0.5508241545   2.5235408202  -0.1968022512
C    3.9729837227   1.3141498940  -0.0385818631
C   -1.4576569720   3.8417704426  -0.7350870529
C   -3.4067619296   0.5281906392   0.3614345418
C   -3.3131586086  -1.4207629735   1.8499125984
C   -1.9304410699   3.2539310542  -2.0560222632
H    1.8481673669  -1.6526198241   1.4721913914
H    3.4086216494  -1.0127874087   1.0431076426
H    3.0274866623  -1.5544483954  -1.3457684318
H    1.4156733549  -2.1250869639  -0.9904530232
H    3.0297567938  -3.9718431793  -1.2651668990
H    3.9985204362  -3.3719979520   0.0593489330
H    1.0792374937  -4.2716169570   0.3559186330
H    2.4728950865  -5.2893317728   0.7109849222
H    2.1658187531  -3.8576465775   1.6755901650
H    4.4154787400   1.1139290740   0.9390529453
H    4.3470386643   2.2729569692  -0.3905785852
H    4.3299131483   0.5364448120  -0.7153961386
H    0.5748022237   4.4004897767  -0.8796672935
H   -2.0016584457   3.3907637772   0.0950326993
H   -1.6739512029   4.9094778947  -0.7043699304
H   -3.2352114683   0.8559494367  -0.6589668714
H   -2.9142284696   1.2176559704   1.0488058906
H   -4.4795284163   0.5551243147   0.5436055829
H   -2.7975628574  -0.9210885529   2.6734487903
H   -4.3856225098  -1.3004835151   1.9902002276
H   -3.0960675135  -2.4842945507   1.8826452192
H   -1.7383169752   2.1817432893  -2.1065336803
H   -1.4269881403   3.7287380488  -2.8997276338
H   -3.0035040668   3.4085238232  -2.1794144241
*