! 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   -1.4064935636   1.5253560839   0.5608370077
O   -4.0294287488  -1.3836463255  -0.0054215212
O   -2.0264542829   1.5749876577   1.8621615439
O   -1.1191053181   2.7484328492  -0.1549575167
O   -0.6656093378  -1.1911464017   1.4976781679
O    3.7896594087   3.0657065901   0.3288495821
O    6.0390094012  -0.5081795522   2.2568548014
N   -2.3517453437   0.5325310296  -0.3208280174
N    0.0772257049   0.7797175253   0.6424147743
N    1.5576271732  -0.7941978608   1.4903738028
N    2.6617606794   1.1578298429   0.8781885042
N    3.7970793432  -0.6592898141   1.8609499461
C   -4.8874883727  -2.6368576947  -1.7831923724
C   -6.1639036051  -2.9268136444  -1.0363568405
C   -5.0903777692  -3.9425125212  -1.0367090512
C   -3.9393816868  -1.6666189770  -1.1959358570
C   -2.8858002402  -1.0607585570  -2.0462709736
C   -2.0991353509   0.0257449751  -1.5915493238
C   -2.6263302579  -1.5790509488  -3.3181710426
C   -1.1242291869   0.5650612295  -2.4293173738
C   -1.6411468468  -1.0584590397  -4.1328669575
C   -0.8985870932   0.0220288794  -3.6813001457
C    0.2513793185  -0.4464018983   1.2330468880
C    2.7181515161  -0.0562944153   1.3992353300
C    3.7988923927   1.8452095604   0.8302317397
C    4.9248070916   0.0347673038   1.8034032519
C    4.9968511760   1.3249807257   1.2894086101
C    2.5575584860   3.6149897240  -0.1315389962
C    5.9918562858  -1.8227525664   2.8047402472
H   -4.9491382148  -2.6945500397  -2.8594708697
H   -6.3472465706  -2.3719247931  -0.1257029171
H   -7.0389701399  -3.1008553357  -1.6484297659
H   -5.2047300673  -4.8292746758  -1.6459041122
H   -4.5150213095  -4.0839313265  -0.1306765308
H   -3.1921585143  -2.4249166907  -3.6801927056
H   -0.5360026264   1.4179232879  -2.1264173049
H   -2.9890321201  -0.0572258371   0.2313283416
H   -1.4585005618  -1.4868272110  -5.1084414138
H   -0.1315679434   0.4563721734  -4.3087942912
H    1.6695749418  -1.7142227935   1.8960983199
H    5.9208138804   1.8837563018   1.2551726173
H    2.7952452320   4.6154770628  -0.4830586070
H    1.8237823792   3.6916193572   0.6717483844
H    2.1443112983   3.0400707276  -0.9614275853
H    5.3292509606  -1.8774837796   3.6687890204
H    7.0082052780  -2.0448305210   3.1197561065
H    5.6771739846  -2.5581221445   2.0639583544
H    0.9201695274   1.3577595023   0.5074423811
*