! 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    2.4259704806   1.4385171123   0.2836382993
O    2.6229474501   0.6799671332  -1.1296288691
O    0.4381177970  -0.6653585287  -1.7769899665
O    3.4992995883   1.0803699582   1.1670042376
O    2.1817113150   2.8012244834  -0.1009639585
O   -2.7136405722   2.9527130613  -0.1269702255
O   -5.0482697295  -0.8422454971   1.1715748944
O    1.6888127394  -1.0668410736   1.8804574398
N    0.9967774912   0.8647099634   0.8556038388
N   -0.5211198663  -0.6930693635   1.6462860531
N   -1.5991437747   1.1559979542   0.7375183194
N   -2.7828457522  -0.7636449279   1.4253255561
C    2.6791195187  -0.7086512544  -1.1295009688
C    1.5163018567  -1.4039288789  -1.4786850877
C    3.8560125616  -1.3599028901  -0.8256376315
C    1.5635922964  -2.7946333191  -1.4825054578
C    3.8926687713  -2.7467615170  -0.8448891646
C    2.7443549416  -3.4525452165  -1.1629946024
C   -0.7169823758  -1.3173100004  -2.2935560666
C    0.8040429469  -0.3470523982   1.4906497906
C   -1.6799753538  -0.0606152970   1.2513676511
C   -1.6669472221  -0.2611866478  -2.7985793508
C   -2.7423620015   1.7356559744   0.3799092336
C   -3.9130921767  -0.1821336698   1.0482917949
C   -3.9652530157   1.1011502167   0.5149404722
C   -1.4595457315   3.6127296436  -0.2795064255
C   -5.0175744410  -2.1803092779   1.6596263015
H    4.7412991476  -0.7872719196  -0.5831361212
H    0.6877957181  -3.3796210335  -1.7276303787
H    4.8114506831  -3.2659813694  -0.6098009897
H    2.7588097493  -4.5344787170  -1.1718136490
H   -1.1881363135  -1.9257108320  -1.5143691873
H   -0.4384539786  -1.9887275456  -3.1120766051
H    0.1394354292   1.3702924148   0.5731951225
H   -0.6592704860  -1.5950724741   2.0834153046
H   -2.5720790883  -0.7395473376  -3.1722015589
H   -1.9611615619   0.4335294089  -2.0126950689
H   -1.2274452691   0.3116526653  -3.6152965694
H   -4.8928670774   1.5663930924   0.2151133067
H   -0.8189565160   3.0996121512  -0.9983885569
H   -1.6931452941   4.6004200507  -0.6676867864
H   -0.9391059953   3.7215843204   0.6723758056
H   -4.6470935093  -2.2294004031   2.6836061910
H   -6.0480687608  -2.5247938156   1.6351362405
H   -4.4091909708  -2.8267147020   1.0266341646
*