! 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    1.5077493289   0.8666849754   2.0484937176
O    1.9004302353   2.2389037563   2.2606288072
O    1.2442867906   0.0098646968   3.1835364503
O    4.2714448280   0.9209291857  -1.0569146843
O    0.8171762752   1.8836973457  -0.6614802539
O   -5.6599533941  -0.0982352785  -1.2278767962
O   -3.4721593770  -1.2087196994   2.7123059936
N    2.6592986266   0.2148399836   1.0817197507
N    2.9759295495   0.7491500645  -2.8926730524
N    0.0981899042   0.7622169549   1.1791526450
N   -1.3089667097   1.1167937149  -0.6259739797
N   -3.4798573181   0.5080819275  -0.9317668442
N   -2.3765128445  -0.0592221295   1.0719377701
C    2.4294048576  -0.9175920852   0.2782719341
C    2.7522136566  -0.8775172577  -1.0866351965
C    3.3753909410   0.3462672843  -1.6780596310
C    1.8917709651  -2.0767861207   0.8275039295
C    2.5930412135  -2.0305917941  -1.8498263395
C    1.6993025617  -3.1980655689   0.0370894123
C    2.0658441289  -3.1867685582  -1.2997248080
C    3.6769380426   1.8440945369  -3.5319255314
C    1.7118456065   0.4055355402  -3.5120356097
C   -0.0642498907   1.3013230759  -0.0676435429
C   -2.4329076147   0.4906735746  -0.1292764899
C   -4.5761314945  -0.0814601290  -0.4752874108
C   -3.4819309335  -0.6473344224   1.5183591370
C   -4.6471078715  -0.6914945041   0.7723384327
C   -5.6147515315   0.5090687169  -2.5161927245
C   -2.2762195794  -1.1677183918   3.4868072407
H    3.2861989801   0.9069008448   0.6762787379
H    1.6480658266  -2.1217154467   1.8796718805
H    2.8878450577  -2.0262354680  -2.8914343072
H    1.2832708423  -4.0927685530   0.4808509764
H    1.9466128129  -4.0713365912  -1.9104329587
H   -0.7130647421   0.2855215256   1.5995150208
H    4.7275301090   1.8527504624  -3.2579018711
H    3.2394334454   2.8098700745  -3.2675509286
H    3.6090861359   1.7233420404  -4.6122843717
H    1.0962278855  -0.2125835023  -2.8678354132
H    1.1535058407   1.3195402339  -3.7212750707
H    1.8652892408  -0.1206299930  -4.4554906370
H   -5.5466606648  -1.1678806486   1.1339899635
H   -6.6071772748   0.3736641968  -2.9380684284
H   -4.8813838341   0.0276735905  -3.1632977832
H   -5.3941047716   1.5746963695  -2.4536565068
H   -1.9781013045  -0.1441569332   3.7168100284
H   -1.4576653905  -1.6934411985   2.9933842031
H   -2.5102570744  -1.6801591292   4.4161124038
H   -1.4184800268   1.5218542730  -1.5462737327
*