! 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    0.6565410877  -0.6719602102  -0.6805330070
O   -0.0822817180  -1.7937096770  -1.2330414431
O    1.8107360289  -0.9308719279   0.1570679048
O    4.8527061466  -0.7377862528  -0.7365804830
O    3.8479307528   1.2405455227  -0.9797344298
O    0.8088589235   1.8862518367   0.8916260160
O   -4.2345569976  -1.8130501366   1.2746216039
O   -5.0842983375   1.6415514553   4.2552955087
N   -0.5048602061   0.1787632667   0.1633836487
N   -1.2499353682   1.6567137147   1.7900775601
N   -2.7552903226  -0.0872796733   1.4876381084
N   -3.1677515309   1.6600132848   3.0153332866
C    1.1364789617   0.4315083290  -2.0103864458
C    2.0961816893  -0.2966213555  -2.9041027627
C    3.4414392987  -0.4955622306  -2.5694962852
C    1.6042161149  -0.8639158389  -4.0742415801
C    4.2617596306  -1.2344668948  -3.4174022217
C    2.4313567369  -1.5791972913  -4.9261182054
C    3.7646850946  -1.7630620669  -4.5978773975
C    4.0416844589   0.1088396967  -1.3464639293
C   -0.2319319412   1.2694145760   0.9457766910
C   -2.4428326090   1.0407808782   2.1022891139
C   -3.8948053198  -0.6716970473   1.8433791326
C   -4.3093546508   1.0750548833   3.3494764479
C   -4.7394374443  -0.1253794330   2.7941605083
C    5.5220441206  -0.2750601564   0.4358906590
C   -3.3438809661  -2.4060904725   0.3326546822
C   -4.6771489832   2.8754032100   4.8395829198
H    1.5500112618   1.3307840205  -1.5595143164
H    0.2201665449   0.6933429567  -2.5394019345
H    0.5601008017  -0.7343060353  -4.3288574355
H   -1.4059120663  -0.2963726230   0.3208178143
H    5.3030723524  -1.3856524644  -3.1670425530
H    2.0311762583  -1.9965133139  -5.8405072174
H    4.4191189462  -2.3198139299  -5.2550419163
H   -1.0585470505   2.5030328303   2.3103766377
H   -5.6649709785  -0.5993818558   3.0866369624
H    6.1908038351   0.5565073735   0.2129657924
H    4.8127839204   0.0259321740   1.2066975439
H    6.1059686880  -1.1175554715   0.7962764997
H   -3.8092124930  -3.3430295041   0.0380024962
H   -3.2194622513  -1.7824694451  -0.5533156064
H   -2.3711913093  -2.6211992055   0.7762473892
H   -5.4636253338   3.1394642746   5.5418626487
H   -3.7342628114   2.7769607857   5.3777245038
H   -4.5840215424   3.6642205042   4.0929171365
*