! 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   -1.4816709354   1.6852329361   0.5522473173
O   -4.0259953870  -1.2376890708  -0.0057266018
O   -2.1389896677   1.7457281650   1.8354431179
O   -1.1327308056   2.9068405247  -0.1392826150
O   -0.8576276624  -1.0804876459   1.4363797392
O    3.7904236211   3.0005158210   0.3874862641
O    5.8905262564  -0.7742400817   2.0876859931
N   -2.4337155579   0.7304090880  -0.3677351970
N   -0.0268796088   0.8897415148   0.6647227928
N    1.3806755997  -0.7804018556   1.4483605767
N    2.5730511789   1.1358187142   0.8921860768
N    3.6330587880  -0.7840095055   1.7573473643
C   -4.4857739579  -2.8884115487  -1.5913407184
C   -5.7312012310  -3.3188631231  -0.8625905182
C   -4.4812129291  -4.0790962188  -0.6498983272
C   -3.7811156461  -1.6745846301  -1.1260371786
C   -2.7691025683  -1.0231164404  -1.9944430286
C   -2.0984189400   0.1583554594  -1.5928530785
C   -2.4306085173  -1.5824404763  -3.2306927648
C   -1.1469914307   0.7317086550  -2.4345865897
C   -1.4755721989  -1.0199172934  -4.0531066540
C   -0.8380484848   0.1425153146  -3.6468581169
C    0.0913838265  -0.3650440037   1.2054125924
C    2.5768044215  -0.1028405092   1.3556294016
C    3.7455598028   1.7604112197   0.8365183436
C    4.7956775922  -0.1510222984   1.6943573668
C    4.9253491900   1.1546870333   1.2333528253
C    2.5782083361   3.6377432365  -0.0072833961
C    5.7858391546  -2.1080144795   2.5783668209
H   -4.4520744443  -3.1278664217  -2.6428994736
H   -6.0896940928  -2.6840183503  -0.0632532620
H   -6.5058909948  -3.7622947456  -1.4741147662
H   -4.3719238692  -5.0522273145  -1.1097213138
H   -3.9596308607  -3.9595544329   0.2911930331
H   -2.9131852956  -2.4886147344  -3.5640903124
H   -0.6510646336   1.6525019783  -2.1662100942
H   -3.0968548914   0.1527710422   0.1700677578
H   -1.2352400211  -1.4809097743  -5.0009357240
H   -0.0945221017   0.6070066504  -4.2810059384
H    1.4511738677  -1.7206478104   1.8150546624
H    5.8783803402   1.6616054123   1.1910835910
H    1.8741863972   3.7166769790   0.8220788025
H    2.1080557271   3.1266286030  -0.8486171736
H    2.8613466560   4.6390080187  -0.3207772864
H    5.1541534681  -2.1634269694   3.4652121079
H    6.7982805745  -2.4029988379   2.8420067957
H    5.3999324767  -2.7890302281   1.8195479008
H    0.8398134063   1.4356610705   0.5484265204
*