! 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    1.9909579612  -0.9329671027  -1.5801416919
O    2.5157010907  -2.1872519301  -2.0638068100
O    2.0546474294   0.2394061993  -2.4190675393
O    1.3962325572   2.2199926687   1.8737030252
O    0.7335155896   1.6753541168  -0.1943596126
O    0.7368312563  -2.8324113624   0.2566903684
O   -2.6816178626   1.8591311257  -2.1368259140
O   -5.1130470307   0.3195516180   1.5025504024
N    3.7363323116  -1.3083985089   0.5249994590
N    0.3944306878  -1.1076438537  -1.1802927125
N    4.1076174420  -0.8179286611   1.6985495101
N   -1.2767397576  -1.8109106314   0.2734826713
N   -1.9670828697   0.0271152679  -0.9710311270
N   -3.2060739468  -0.7653393859   0.8728297501
C    2.7459373698  -0.5801803522  -0.0205027351
C    2.4578402532   0.4486007674   0.8682230757
C    3.3488091963   0.2317635883   1.9261392737
C    4.4017227703  -2.5072428041   0.0463875144
C    1.4398437376   1.4977491920   0.7667016427
C    0.0018621798  -1.9822711348  -0.1959638727
C    0.4262720859   3.2778130649   1.9683263876
C   -2.1877911023  -0.8012722576   0.0344110080
C   -0.9547351387   2.7628779022   2.3069108222
C   -2.8494832223   1.0066162407  -1.1453499035
C   -4.0782181900   0.2164191085   0.6895249288
C   -3.9530785196   1.1615069051  -0.3220929815
C   -1.5713144083   1.6972914496  -3.0169301468
C   -5.2517317363  -0.6198193409   2.5652832888
H    3.4640691972   0.8027241808   2.8336248645
H   -0.2646275402  -0.3591483990  -1.4416964608
H    4.8825831065  -2.3336705251  -0.9115993199
H    3.6992207853  -3.3316112379  -0.0342510462
H    5.1588600131  -2.7535487535   0.7827976871
H    0.4183912949   3.8654175620   1.0487193990
H    0.8026756588   3.9133277366   2.7680953294
H   -0.9403471840   2.1437008368   3.2047525777
H   -1.6111485779   3.6126095870   2.4992258461
H   -1.3944046351   2.1887401794   1.4915868552
H   -4.6696066739   1.9578105444  -0.4619622241
H   -1.6786951349   2.4740834283  -3.7694322904
H   -0.6227786536   1.8385704683  -2.4991586781
H   -1.5839824252   0.7244976521  -3.5094187296
H   -4.4013405069  -0.5875244700   3.2468496794
H   -6.1500006995  -0.3243638178   3.1013626932
H   -5.3751325420  -1.6368934847   2.1925482812
H   -1.5280347483  -2.4384334792   1.0265754731
*