! 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   -0.9712758190   1.2726010903  -1.3569998433
O   -1.5294947114   1.2414301822  -2.6906586617
O   -0.5049652313   2.5263252965  -0.7962919021
O    0.2386325270   0.8543743980   1.8272295667
O   -0.6477376911  -1.5618807409  -2.1492344551
O   -6.3549825624  -2.3269601857   1.2419746271
O    5.6928278498  -2.9214643294  -0.1705695768
O    4.2177289258   1.4297739581   0.4878262632
N    0.3608826565   0.2826784417  -1.2862533429
N   -1.0392391458   2.6719097640   2.2734256722
N   -5.1136905413  -1.5410965018  -0.5169009541
N    1.4889757494  -1.7387896289  -1.4524971048
N    3.5873620522  -2.3270056508  -0.8169151847
N    2.8386738792  -0.1163610652  -0.4759993616
C   -2.1324739961   0.5419745987  -0.2350282542
C   -1.9997092411   0.7516411464   1.1349267939
C   -3.1688478123  -0.2028561173  -0.7634423330
C   -4.1062933435  -0.7917895790   0.0842032814
C   -2.9460527580   0.1659550105   1.9622699908
C   -0.8253258962   1.4550172325   1.7547769958
C   -3.9857044396  -0.5999446745   1.4599572290
C   -2.1752005346   3.4991941259   1.9272298358
C    0.0678202230   3.3741561108   2.8871022251
C    0.3288125320  -1.0326540497  -1.6647822805
C    2.6882130360  -1.3630357455  -0.8877824239
C   -6.1239308203  -2.2355885032   0.0545763965
C    4.7517034799  -2.0010880143  -0.2755967280
C    4.0128393778   0.1976114034   0.0631988785
C    5.0377775889  -0.7248298252   0.1949351902
C    5.4197972973  -4.2395685171  -0.6374705630
C    3.1562481843   2.3782035688   0.3937524724
H   -3.2576147415  -0.3332039331  -1.8338941965
H   -2.8773976810   0.3060357082   3.0334461262
H   -4.6901993453  -1.0362651924   2.1486670292
H   -5.0832610892  -1.5897005186  -1.5252681464
H   -2.5657030156   3.9867335966   2.8206601580
H   -2.9797269691   2.9165159043   1.4882087823
H   -1.8884237258   4.2731459723   1.2115908240
H   -0.3209998045   4.0830479619   3.6169360293
H    0.7298940892   2.6849228599   3.4037497094
H    0.6487563833   3.9315437084   2.1468121518
H    1.4414072339  -2.7070098462  -1.7414887976
H   -6.7374387164  -2.7321168700  -0.7088856287
H    5.9908564922  -0.4702656695   0.6351491453
H    4.5815403317  -4.6913253075  -0.1067897521
H    6.3205508955  -4.8138908291  -0.4368929660
H    5.2163700908  -4.2550464096  -1.7084376685
H    2.2879939404   2.0586319497   0.9691436817
H    2.8701093581   2.5622779119  -0.6427169625
H    3.5476721890   3.2993392865   0.8181583957
H    1.1994587861   0.6203792915  -0.7932009724
*