! 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   -2.0925948655  -0.5288370719   0.1138469248
O   -0.4808121400  -0.7968357307   0.3496916330
O   -2.2902577569  -0.1658782697  -1.2656698738
O   -2.5618207907   0.3116611346   1.1851666054
N    2.1441353577   2.2626749289   0.1833391905
N   -0.0412957739   1.4000610436  -0.0567613519
N   -2.6414334037  -2.0376916589   0.3480488298
N    0.4107151041   3.6011875015  -0.4934809026
C    2.2368902894  -1.4408701702   0.9368171211
C    2.8238627108  -2.2076487805  -0.2538502654
C    1.7406109704  -0.0658063636   0.5920732376
C    1.8175072778  -2.5573795494  -1.3417263028
C    2.5765344359   1.0580289119   0.5313276799
C    0.4176787742   0.2248214383   0.2843946514
C    2.4500575036  -3.3312039337  -2.4887699565
C    0.8481293631   2.3915299690  -0.1119782939
C    4.0278523949   0.9524464219   0.8787926207
C   -0.9730617668   3.9117488258  -0.7769103897
C   -2.3767196333  -3.0313942410  -0.6859240439
C   -2.6162468091  -2.5652678185   1.7078936996
C   -1.8336828492   4.1018509183   0.4613514324
H    1.4332390325  -2.0326224414   1.3805265578
H    3.0025375693  -1.3628021863   1.7122029855
H    3.2750793493  -3.1305686880   0.1242284532
H    3.6440588651  -1.6309113235  -0.6933806023
H    1.0061635587  -3.1494159647  -0.9073220915
H    1.3555254663  -1.6476186878  -1.7351985911
H    3.2364847209  -2.7503356964  -2.9752767840
H    2.8990735909  -4.2643957925  -2.1420406410
H    1.7135098057  -3.5867614150  -3.2522389065
H    4.1625980424   0.6344880380   1.9145635709
H    4.5180869266   1.9153576101   0.7537954908
H    4.5427577457   0.2222972107   0.2533783319
H    1.0761297421   4.3546469197  -0.4478572416
H   -0.9750700521   4.8221682285  -1.3759449727
H   -1.3953932710   3.1229789742  -1.4006810219
H   -3.1233379939  -3.8177172100  -0.5898163157
H   -1.3862427954  -3.4812371673  -0.5835672580
H   -2.4748800620  -2.6043321494  -1.6794613983
H   -3.3517345245  -3.3653908222   1.7675412415
H   -1.6380691320  -2.9714355210   1.9762475022
H   -2.8987647058  -1.8056151773   2.4307305685
H   -1.8921322415   3.1839337617   1.0459336341
H   -2.8499559886   4.3752712286   0.1723172418
H   -1.4434725628   4.8964311448   1.0991088156
*