! 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    0.0621373152  -2.8104693420  -0.0823037349
O   -0.5396359970  -3.3266343062  -1.3107162801
O   -1.2402955935  -1.8975482379   0.5128540190
O   -3.0404476216   1.2603519977   0.6145328409
O    2.7967345029  -2.0933915024   0.7267179716
O   -0.4447133440   1.9345107250  -2.8514866236
O    3.5129163896   4.1427325116  -1.8572217796
N   -4.0836526286  -0.7385803818   0.8233680282
N    0.9961202769  -1.4930989711  -0.5247910752
N   -0.0214508190  -1.5509351483   2.4146931503
N    2.8112230758  -0.0706158987  -0.2752770609
N    1.1502509959   0.9143661165  -1.5733398648
N    3.1622366467   2.0321178381  -1.0632792680
C   -1.0706710944  -1.2500514420   1.6892981481
C   -2.0224982113  -0.2928631909   2.0373861846
C   -3.1046976742   0.1344297681   1.0942396350
C   -1.8199088354   0.3730253322   3.2345833300
C   -0.7293367065   0.0464842274   4.0299107535
C    0.1467398804  -0.9183807752   3.5722105752
C   -4.2438479935  -2.0233128638   1.4670841623
C   -5.0931498947  -0.4244608457  -0.1645944344
C    2.2301477457  -1.2829880135   0.0275210013
C    2.3417105580   0.9995342264  -1.0052235911
C    0.7395850558   1.9694619102  -2.2697962273
C    2.7413896406   3.0758442589  -1.7626969501
C    1.5110565023   3.1102033764  -2.4093546895
C   -1.2734614742   0.7908748616  -2.6685093419
C    4.7692314983   4.1477790154  -1.1852676973
H   -2.5153102554   1.1405208023   3.5494531682
H    0.6109898187  -0.7485403594  -1.1260057125
H    1.0209694306  -1.1954483999   4.1481473467
H   -4.0344969943  -2.8423239340   0.7769264570
H   -3.5998094266  -2.1246596785   2.3358777837
H   -5.2730376510  -2.1276427997   1.8139483915
H   -5.1897164243  -1.2536709252  -0.8671266880
H   -4.8272283519   0.4685961933  -0.7210507106
H   -6.0640723375  -0.2638853917   0.3085022063
H    3.7335901209   0.0572976517   0.1201113814
H    1.1768873903   3.9683233564  -2.9739481727
H   -0.8085384520  -0.1168028687  -3.0557766250
H   -2.1780699101   0.9882123073  -3.2376641477
H   -1.5429942231   0.6553343545  -1.6201111575
H    4.6516324541   4.0323090171  -0.1076488905
H    5.2082339306   5.1198378904  -1.3944323060
H    5.4317202777   3.3673256119  -1.5599360239
H   -0.5575569403   0.5411953189   4.9748785607
*