! 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   -2.0102276958   0.6513117177   1.7226972698
O    4.8352106704  -0.1723513629  -0.4666788209
O   -2.7807262108   1.8146797992   1.3298931235
O   -1.9701061417   0.2384935728   3.1065229567
O    1.2510721272   2.6283840107  -0.1512194199
O    0.4103934267  -1.0329465872   1.7258169283
O   -3.8900835287   1.1833826809  -1.8032202381
O   -1.6800021467   1.2844393557  -1.4815884579
N    3.2429406633   1.4810276819  -0.4967309102
N    1.7005359564   0.4613201418   0.6062741232
N   -0.4563719938   1.0045280373   1.2174488939
N    2.7521906058  -0.4214705352   0.5337245039
C   -2.5215818774  -0.7287832504   0.7350871689
C    3.6402762620   0.2267370445  -0.1285506642
C   -2.9156604728  -0.5440239931  -0.5910283090
C    1.9722887668   1.6574894561  -0.0323960488
C    0.5295544203   0.0577638839   1.2320245675
C    5.2110248523  -1.5240274841  -0.1285915283
C   -2.6212742202  -1.9666874433   1.3492132229
C    4.6312654889  -2.5400479856  -1.0907580861
C    4.0098149960   2.4486131900  -1.2488598541
C   -3.4133469732  -1.6329084875  -1.2927584072
C   -3.1037696514  -3.0476277429   0.6271941719
C   -3.4978029536  -2.8801044134  -0.6893167307
C   -2.7464032446   0.7510536453  -1.3179289467
C    5.1037065078  -3.9416861902  -0.7330775166
C   -3.8590394359   2.3884883011  -2.5749149202
H   -0.3264565928   1.8754004865   0.6988031570
H    4.9217752034  -1.7350036827   0.9034303483
H    6.2988220593  -1.5184716979  -0.1794173306
H   -2.3351191535  -2.0958680079   2.3828382719
H    3.5402789141  -2.5065026702  -1.0651381455
H    4.9397283904  -2.2913778077  -2.1089471436
H    4.2542314107   2.0604809151  -2.2350422844
H    3.4104010237   3.3465017076  -1.3665308956
H    4.9240548522   2.7072619729  -0.7196529045
H   -3.7238102952  -1.5155968466  -2.3224224670
H   -3.1767372996  -4.0162168711   1.1020316060
H   -3.8781659920  -3.7205829650  -1.2537684336
H    6.1915662487  -4.0228041297  -0.7677918151
H    4.7801258924  -4.2307821743   0.2682682828
H    4.6984854242  -4.6739437876  -1.4311896529
H   -3.2440900449   2.2724834760  -3.4668717963
H   -3.4895541048   3.2254510643  -1.9831950325
H   -4.8873408694   2.5793370790  -2.8667858064
*