! 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    2.2722366449  -1.5798434987   0.6501038130
O    2.9143185481  -2.8226667403   1.0152127217
O    2.7658595928  -0.3219076718   1.1833758096
O    2.7005703754   2.5440034207  -0.2663383337
O    3.8330593532   1.0054713556  -1.4162371568
O    0.1087570357  -3.6592617609   0.3478972288
O   -1.2039210709   2.3564023702   1.5655836479
O   -5.1422499255   0.5230225011  -0.0567844020
N    0.6695018230  -1.5892057884   1.1195844479
N   -1.5421037755  -2.1628535910   0.7075510735
N   -1.3494073343   0.1074375589   1.1822334603
N   -3.3479763743  -0.8277314357   0.3492407016
C    2.1904555194  -1.4731944937  -1.1494391573
C    1.2130039566  -0.4199573345  -1.5731738791
C    1.4475432689   0.9539705436  -1.4235762052
C   -0.0311020179  -0.8389676257  -2.0345860804
C    0.4293678849   1.8615125208  -1.7051771939
C   -1.0323684816   0.0709140710  -2.3375388070
C   -0.8045655106   1.4255530736  -2.1619017496
C    2.7890665972   1.4744196794  -1.0353530045
C   -0.2205353663  -2.5494691009   0.7036471233
C   -2.0952930084  -0.8983679993   0.7587583461
C   -1.9052569075   1.3151058732   1.1619777970
C   -3.8926399367   0.3804162534   0.3440999113
C   -3.2066903399   1.5228759953   0.7375614067
C    3.9225682580   3.1450431921   0.1631383626
C    0.1008279717   2.1511982574   2.0995530951
C   -5.8701583742  -0.6288822111  -0.4704079758
H    1.8965978577  -2.4601257859  -1.5070118752
H    3.2160551433  -1.2943112703  -1.4733487732
H   -0.2192193960  -1.8979826908  -2.1642705646
H    0.2614031704  -0.6687794584   1.3430665108
H    0.6028758014   2.9226395002  -1.5892950005
H   -1.9872076131  -0.2831194487  -2.7030550582
H   -1.5799222877   2.1451857649  -2.3863263219
H   -2.1823317579  -2.8871267391   0.4090973214
H   -3.6600047179   2.5034387473   0.7252937239
H    4.5299086292   3.4709204521  -0.6813265908
H    3.6360787895   4.0102608638   0.7544951146
H    4.5006809101   2.4604574060   0.7839871760
H    0.7757763860   1.7042752295   1.3721806340
H    0.4711247107   3.1395485597   2.3592023434
H    0.0719992000   1.5352177986   2.9993757785
H   -6.8572063258  -0.2675949462  -0.7470753105
H   -5.4105013664  -1.1098442222  -1.3342731381
H   -5.9685241774  -1.3567790870   0.3349956370
*