! 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   -0.5076847574  -1.9917656108   1.4351410489
O   -4.0550764913  -1.3210974317  -0.1912772090
O    0.5717727216  -2.9521414671   1.3792051563
O   -1.2390236462  -1.7996649482   2.6645401997
O   -1.6554963359   0.6758264253   0.7661995903
O    3.9399060423   4.5131804422   0.6756059482
O    4.5572591882  -0.0495897977   1.2573245983
N   -1.6447201563  -2.3157698855   0.3014680007
N    0.2285314393  -0.5831690605   0.9459190158
N    0.3464872031   1.7124681559   0.6314077687
N    2.1391411923   3.1118278923   0.6404439601
N    2.4613213624   0.7941305138   0.9281263834
C   -4.2519345847   0.2661783597  -1.9070007793
C   -4.8633103204   1.3224367268  -1.0117645464
C   -5.7507098539   0.4192315460  -1.7707640608
C   -3.6050048589  -0.8796177247  -1.2394471564
C   -2.3895970618  -1.4748702660  -1.8535735975
C   -1.4357490113  -2.1626422152  -1.0764606501
C   -2.1837308261  -1.3835122728  -3.2308847943
C   -0.3013502053  -2.6922708272  -1.6823639171
C   -1.0635258027  -1.9264978105  -3.8325821715
C   -0.1163375691  -2.5672275050  -3.0486398499
C   -0.4469686087   0.5991118063   0.7899539116
C    1.7120781631   1.8669839870   0.7383883274
C    3.4466911182   3.2918657267   0.7593288906
C    3.7700355339   0.9894820329   1.0529232157
C    4.3399417720   2.2486736115   0.9765819644
C    3.0499396789   5.6039833031   0.4569504332
C    3.9791694987  -1.3485211483   1.3553997079
H   -3.8084391399   0.6288130695  -2.8226069169
H   -4.7662960590   1.1776436086   0.0560880491
H   -4.7528859225   2.3453539045  -1.3460826858
H   -6.2717214727   0.8043833258  -2.6371766586
H   -6.2759085786  -0.3582659289  -1.2310167333
H   -2.9210094976  -0.8942673548  -3.8523936078
H    0.4298062197  -3.2315282290  -1.0973310405
H   -2.5900415573  -2.0665692384   0.6004236723
H   -0.9332962020  -1.8520319033  -4.9033576573
H    0.7670544841  -2.9958476809  -3.5029717185
H   -0.1685918123   2.5711208910   0.4876926166
H    5.4026975786   2.4091172404   1.0810459616
H    2.3206466739   5.6990927457   1.2611266809
H    2.5261476633   5.5115222615  -0.4941937054
H    3.6756662398   6.4922837601   0.4353084899
H    4.8097594558  -2.0271204169   1.5301122164
H    3.4782981798  -1.6380049253   0.4311200451
H    3.2858439517  -1.4209123707   2.1938843576
H    1.2571607580  -0.5377032191   0.9767402070
*