! 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    0.8618572115   0.5753717368  -0.5062307239
O    1.8327634567   0.5797348579   0.5717880972
O    0.4228075321   1.8431157534  -1.0631018422
O    4.9042132958   0.1375271431   0.2732103147
O    3.8478880664  -1.6942757496  -0.4389530280
O    0.3152599534  -2.1440515267   0.6314980781
O   -5.9606835527  -1.2703062488   3.0479573641
O   -4.0786924960   2.3278155760   0.7992151250
N   -0.5569681498  -0.1437792663  -0.0099816092
N   -1.8116262121  -1.6614869333   1.2145546808
N   -3.8879230827  -1.4716179264   2.1186502976
N   -2.9444943222   0.3529253540   0.9618047112
C    1.4689982676  -0.4754688106  -1.8294406693
C    2.6522045925   0.2096312126  -2.4451586841
C    3.9110781149   0.2404663602  -1.8319342187
C    2.4590396460   0.9233122339  -3.6219446992
C    4.9403339521   0.9794418741  -2.4071346134
C    3.4964448962   1.6319878616  -4.2075521680
C    4.7388330720   1.6641583674  -3.5955499570
C    4.1942475958  -0.5507823916  -0.6009183289
C   -0.6082224821  -1.3596999586   0.6188088345
C   -2.9268697081  -0.8822502655   1.4333869057
C   -4.9629175667  -0.7382047881   2.3676011612
C   -4.0230591576   1.0820377983   1.2295063901
C   -5.0943807915   0.5810025115   1.9491714534
C    5.2342812447  -0.5126563378   1.5006812296
C   -5.8533510736  -2.6245742491   3.4780743253
C   -2.9768650261   2.8580984505   0.0664218093
H    0.6523829704  -0.5828421174  -2.5434052394
H    1.6938948083  -1.4493018023  -1.4015248773
H    1.4830772080   0.9171416668  -4.0902303762
H   -1.3856289731   0.4639726697   0.0770572141
H    5.9145351363   1.0101443668  -1.9379161012
H    3.3284481369   2.1663389160  -5.1330590133
H    5.5526454311   2.2221205761  -4.0387725233
H   -1.8555170016  -2.5887633783   1.6169350125
H   -5.9706451089   1.1731970731   2.1676795620
H    5.8816304780  -1.3741240673   1.3365057730
H    5.7640568466   0.2258978162   2.0956639937
H    4.3390662263  -0.8292824377   2.0354451048
H   -5.7710854228  -3.3092045113   2.6340629187
H   -5.0032106248  -2.7716150610   4.1436405712
H   -6.7719348408  -2.8339059239   4.0197600623
H   -2.8307792325   2.3326499523  -0.8778193027
H   -3.2356993082   3.8919337865  -0.1451529285
H   -2.0554301050   2.8392667174   0.6489644601
*