! 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   -0.0166820084  -2.8736815783  -0.2873411699
O   -0.7317392925  -3.4633369262  -1.4152211981
O   -1.2121017175  -1.8070916520   0.2843486887
O   -3.3923169090   1.1136670440   0.4301634604
O    2.8043003528  -2.4317728208   0.2609281942
O   -0.5629260129   2.1239235680  -2.4741819943
O    3.3515668255   4.1827608106  -1.0721951348
N   -4.0728627197  -0.9573595741   1.0453514984
N    1.0044295143  -1.6977960769  -0.9123248115
N    0.2583066547  -1.1321104223   1.8997974814
N    2.8085590269  -0.2944446075  -0.4583695670
N    1.0901132237   0.8929489671  -1.4867994123
N    3.0780192920   1.9383434068  -0.7677555279
C   -0.9236666734  -1.0184978855   1.3442843562
C   -1.9052204024  -0.1172116693   1.7562976993
C   -3.1967782593   0.0566897499   1.0180384831
C   -1.5676739985   0.7287280837   2.7987778377
C   -0.3234143731   0.6154120543   3.4060800596
C    0.5544395331  -0.3341062289   2.9225155294
C   -3.9167542471  -2.1627858633   1.8287850279
C   -5.2913876028  -0.8947706015   0.2674021940
C    2.2359347331  -1.5371611601  -0.3239613917
C    2.2895886077   0.8923319649  -0.9299404968
C    0.6318664696   2.0646809219  -1.9173035332
C    2.6111671163   3.0980915706  -1.2067956745
C    1.3644782236   3.2345247805  -1.8057916301
C   -1.3346521761   0.9330340322  -2.5912271872
C    4.6261499541   4.0721949876  -0.4450886689
H   -2.2790097335   1.4671768592   3.1456886628
H    0.6106604079  -0.8787146902  -1.3977113252
H    1.5364678949  -0.4611889191   3.3606254914
H   -4.8421257069  -2.3619464278   2.3711880826
H   -3.7047388958  -3.0259069674   1.1956072375
H   -3.1270202275  -2.0677036104   2.5685538250
H   -5.2756895702  -0.0483544152  -0.4112468846
H   -6.1631198339  -0.8036069512   0.9183360730
H   -5.3998569827  -1.8074327193  -0.3204391501
H    3.7344921128  -0.2195718402  -0.0577330671
H    0.9917311088   4.1848510724  -2.1590358366
H   -2.2585568051   1.2273869927  -3.0811052620
H   -1.5770954912   0.5110732883  -1.6164182165
H   -0.8333719896   0.1846878626  -3.2059995811
H    5.0398965179   5.0772998417  -0.4445351988
H    5.2931834865   3.4102319584  -0.9975208111
H    4.5409833923   3.7191638549   0.5828255529
H   -0.0424983705   1.2550386038   4.2301552180
*