! 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    2.0115002987  -0.9322382225  -1.5838144137
O    2.5622079094  -2.1738485175  -2.0680932693
O    2.1000963855   0.2560292279  -2.3972908757
O    1.4296693517   2.3101519415   1.7907387909
O    0.6906668042   1.6462587136  -0.2152182372
O    0.6927883157  -2.9052934096   0.1241122325
O   -2.6352327255   1.9416854214  -2.1026317701
O   -5.0845662177   0.3065387003   1.4792036160
N    3.6550382798  -1.3487483106   0.5973787529
N    0.3994277309  -1.1206711742  -1.2501685445
N    3.9953366092  -0.8572678018   1.7797842234
N   -1.3079670431  -1.8619101960   0.1431524132
N   -1.9588244920   0.0410395381  -1.0238177423
N   -3.2091985883  -0.7980170869   0.7919727928
C    2.7050027297  -0.6001522837   0.0092047220
C    2.4137036330   0.4453656041   0.8772852977
C    3.2595927056   0.2161764311   1.9686208727
C    4.3132380237  -2.5629731712   0.1495133562
C    1.4219868532   1.5137754037   0.7346793631
C   -0.0223444369  -2.0279746643  -0.3079929506
C    0.4740560023   3.3824784978   1.8465754623
C   -2.1954591250  -0.8224834874  -0.0525246246
C   -0.8788953529   2.9104354992   2.3259310369
C   -2.8156254113   1.0504870174  -1.1481527708
C   -4.0559933592   0.2127854735   0.6572990721
C   -3.9095695390   1.1986919848  -0.3109884894
C   -1.5414351908   1.7928431955  -3.0048592265
C   -5.2375457314  -0.6687278050   2.5060091937
H    3.3551289795   0.7921582961   2.8751741892
H   -0.2416570853  -0.3491736408  -1.4864040331
H    5.0105810064  -2.8412455646   0.9322131142
H    4.8633920888  -2.3937456320  -0.7714838172
H    3.5931981210  -3.3635230308   0.0106913723
H    0.4032684127   3.8761950444   0.8765821105
H    0.9040428947   4.0915043988   2.5516546262
H   -1.3504006898   2.2249951279   1.6221001324
H   -0.8102361228   2.4209040353   3.2977972218
H   -1.5382802085   3.7725011985   2.4335008659
H   -4.6041849579   2.0201125450  -0.4098381229
H   -0.5832645263   1.8912228858  -2.4957758151
H   -1.5824110411   0.8422028536  -3.5374032861
H   -1.6421707325   2.6033761497  -3.7219546060
H   -5.3757189356  -1.6696122919   2.0969046321
H   -4.3868135040  -0.6740788439   3.1879982385
H   -6.1311999275  -0.3798696869   3.0531147197
H   -1.5789602382  -2.5178539356   0.8642911342
*