! 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   -2.1948038763  -1.5024120179  -0.2449953974
O   -1.0049889358   0.9392177750   0.7941060555
O   -1.9380414188  -1.9033093139   1.1250543011
O   -2.9881408710  -2.3636583425  -1.0957702291
O   -0.1358091420   1.3288432548   3.6344509705
O   -1.3190090086  -0.5940956763  -2.9414374726
O    2.9681241456  -1.2000220812   1.6199522163
O    5.2356670883   0.4447026215  -1.8914625221
N   -0.6684355485  -1.3399973189  -0.8958902388
N    0.8690337660  -0.4594792224  -2.4007567851
N    3.0837827202  -0.0078188942  -2.1532703384
N    1.8613965421  -0.8674315527  -0.3382069960
N    4.1459577112  -0.3906346702  -0.0795964335
C   -2.8901900380   0.1167669198  -0.2983064233
C   -2.2119094835   1.1968906928   0.2868490061
C   -4.1305658907   0.2829793155  -0.8973535330
C   -2.8228288899   2.4481658684   0.2666700372
C   -0.1739847343   1.9861957253   1.2830246735
C   -4.7267738945   1.5315255035  -0.9091536982
C   -4.0674620585   2.6023590172  -0.3246445732
C   -0.4414391079   2.3560851609   2.7263351082
C   -0.4476002079  -0.7908755582  -2.1271507489
C    1.9739550454  -0.4501266126  -1.5965305083
C   -1.2050569673   0.4674246266   3.9533507922
C    2.9772757248  -0.8148335949   0.3697249675
C    4.1346424874  -0.0016970329  -1.3413054031
C    1.7450636378  -1.6617704735   2.1976410627
C    6.4238100499   0.5112611577  -1.1026043760
H   -4.6306518844  -0.5579807060  -1.3568317204
H   -2.3451452100   3.3122635608   0.7066067203
H    0.1202388118  -1.3511760792  -0.2374868663
H   -0.2451015475   2.8744842355   0.6486046807
H    0.8437461730   1.6072314209   1.1846344824
H   -5.6936670622   1.6648867297  -1.3732729107
H   -4.5236678800   3.5834879205  -0.3275273257
H    0.2160886684   3.2009139401   2.9531615489
H   -1.4703536683   2.7138105947   2.8624560785
H    1.0190599770  -0.1041055573  -3.3367903773
H   -0.8875783899  -0.1500661660   4.7943176460
H   -2.0970670727   1.0243765163   4.2646909876
H   -1.4882096904  -0.1974864090   3.1338333251
H    1.9950328017  -1.9534888903   3.2137074711
H    1.3510156941  -2.5267178284   1.6649548936
H    0.9981233654  -0.8688701860   2.2316499469
H    7.1863381047   0.9205450009  -1.7593328434
H    6.7326352794  -0.4759032196  -0.7604713635
H    6.2962880034   1.1686914515  -0.2432689535
*