! 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   -2.2695682379   1.1860871070  -0.0602996988
O    4.2225773908   0.6664350478  -0.1306340147
O   -2.9045204108   1.9299623561  -1.1235108544
O   -2.2846730901   1.6953200164   1.2970122392
O    1.6070455708  -1.0452038589  -3.4512057698
O   -0.9133850459  -0.0675889726  -2.3897366426
O   -0.7183646535  -0.7277169162   1.8799483203
O   -2.3483449548  -1.0734223708   3.3720692868
N    3.2179557343  -0.3353473675  -1.9374425386
N    1.1784222514   0.2257058546  -1.5253639645
N   -0.6437131138   1.0379831410  -0.4195678573
N    1.9341746162   0.7486548718  -0.4963230472
C   -2.9394303809  -0.4586405149  -0.0626032300
C    3.1341672835   0.3950190638  -0.7922531777
C   -2.8117461115  -1.2950504212   1.0493668066
C    1.9472742006  -0.4677190668  -2.4498129841
C   -0.1964949659   0.3647326651  -1.5242019419
C    4.0891780293   1.4947348091   1.0420966789
C   -3.7279420375  -0.8216960217  -1.1433513592
C    5.4725213870   1.7721440765   1.5802289426
C    4.4182495158  -0.8818775608  -2.5277424609
C   -3.5053005622  -2.4967407212   1.0590447142
C   -4.3862583051  -2.0417492026  -1.1297877074
C   -4.2798563498  -2.8736847424  -0.0286499529
C   -1.9580955480  -0.9986471821   2.2374884969
C    5.3975588170   2.6629905150   2.8114272250
C    0.2104852555  -0.3807920451   2.9088915065
H    0.0126402508   1.3007729633   0.3095994702
H    3.4758027020   0.9711371740   1.7800958654
H    3.5792025927   2.4218474085   0.7688828468
H   -3.8433470469  -0.1613797877  -1.9901407767
H    5.9657773861   0.8304954009   1.8323477132
H    6.0745665217   2.2576011370   0.8085252781
H    4.1398712975  -1.4305934321  -3.4226969156
H    5.1081039799  -0.0881886856  -2.8063994933
H    4.9074005076  -1.5670085677  -1.8388744509
H   -3.4279235214  -3.1521425469   1.9163173586
H   -4.9922501907  -2.3291365814  -1.9777643092
H   -4.8032561115  -3.8198532935  -0.0086311057
H    4.8202330903   2.1972840138   3.6119133664
H    6.3946535646   2.8646714117   3.2020722872
H    4.9346155575   3.6248191936   2.5842082246
H   -0.1164525465   0.5016623768   3.4582174470
H    1.1465725139  -0.1649611751   2.4006823685
H    0.3622590840  -1.2081468750   3.6012677707
*