! 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   -2.0509840657   0.8095415761  -1.3289955213
O   -2.6603251004   2.0193525785  -1.8286578601
O   -1.9400670190  -0.3488434816  -2.1873761183
O   -1.0509753713   2.6949047740   0.6947028676
O    5.4219566012   0.7202670314   1.2447922923
O    2.9729172062  -1.1005757057  -2.2541844070
N   -3.9192635226   0.9815909351   0.6945083437
N   -0.5025601677   1.1128886847  -0.8365558441
N   -4.3733343273   0.3458773778   1.7577427986
N   -0.5296498997  -1.8099336914   0.1111379838
N   -1.6851332125  -2.9317983786   1.6090022336
N    0.0432968031  -2.9313921763   0.4570123095
N    1.0957487076   1.9947498723   0.5933122159
N   -0.6214320358  -3.6110570639   1.3434466687
N    3.2601063615   1.3698659958   0.9149565851
N    2.0198315062   0.4305465042  -0.8549408464
C   -2.8691676250   0.3301440800   0.1480206345
C   -2.6341716033  -0.7965689072   0.9212072916
C   -3.6184953721  -0.7216842364   1.9141319047
C   -1.6216197998  -1.8256890362   0.8490530190
C   -4.5663561258   2.2205637299   0.3017891567
C   -0.2130618411   1.9898905497   0.1755091641
C    2.1671003513   1.2255221002   0.1904954851
C    1.3189365365  -3.3670832291  -0.0617639658
C    4.3010605621   0.6322966558   0.5554936695
C    3.0737781085  -0.2960645914  -1.2120315671
C    4.2741331854  -0.2440838609  -0.5250709030
C    5.4740862097   1.5959392851   2.3680676591
C    1.7787120465  -1.0770023461  -3.0331632390
H   -3.7896019890  -1.4038240204   2.7316612340
H    0.2528627953   0.4957942974  -1.1695050581
H   -5.0646927301   2.1158597146  -0.6580524000
H   -3.8491918956   3.0343607263   0.2613622562
H   -5.3077151133   2.4356505139   1.0640014682
H    1.2812734359  -3.4095455237  -1.1465440658
H    1.5200445878  -4.3586282028   0.3303752039
H    2.1021285570  -2.6883586560   0.2663634502
H    5.1311170284  -0.8354015526  -0.8128706068
H    6.4757924332   1.4886340447   2.7754668212
H    4.7453860275   1.3188537340   3.1296549450
H    5.3136493073   2.6343090692   2.0783429640
H    1.9309092286  -1.8047262304  -3.8256705640
H    1.6111263521  -0.0958858511  -3.4790985537
H    0.9005657009  -1.3675820620  -2.4549621542
H    1.2812053187   2.6135455852   1.3721299180
*