! 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   -1.5617595856  -1.2882512942   0.2279179050
O   -0.4453844831  -0.7639703125  -0.8618336155
O   -1.3671230951  -0.5516115391   1.4504929904
O   -1.3952552107  -2.7184073159   0.1895778058
N    1.8917617456   2.4740232843  -0.2694866085
N   -0.2433124281   1.4753616116  -0.4579376030
N   -3.0056806739  -0.9233029665  -0.4170058562
N   -0.0107921299   3.7287100721  -0.0656437597
C    2.3332337292  -1.2498091256  -0.7374100266
C    2.3613789756  -2.0033786318   0.5949816620
C    1.7251922878   0.1163550076  -0.6184337204
C    2.8803516522  -3.4276298221   0.4528513754
C    2.4664911478   1.2942789875  -0.4446515270
C    0.3550990058   0.3234160636  -0.6180437215
C    2.7740426686  -4.2231155251   1.7447507658
C    0.5562795897   2.5243621689  -0.2639707428
C    3.9616032828   1.2716255771  -0.4439303670
C   -1.4152491855   3.9167030771   0.2214185741
C   -3.4330366465   0.4710502588  -0.4048373251
C   -3.4105118302  -1.6696678976  -1.6045113222
C   -1.8146547051   3.4858201300   1.6243835256
H    3.3491133711  -1.1724964199  -1.1302305078
H    1.7795104989  -1.8415036536  -1.4701664687
H    1.3552459680  -2.0320480779   1.0228710504
H    2.9771672120  -1.4539921679   1.3142318996
H    2.3154610552  -3.9392563302  -0.3325497159
H    3.9210489964  -3.4070103508   0.1150401860
H    1.7351294675  -4.3067480218   2.0711376114
H    3.1604768009  -5.2362797404   1.6235264081
H    3.3351190001  -3.7528589734   2.5548968827
H    4.3511760290   0.9477318693  -1.4110043060
H    4.3531893040   0.5820637437   0.3053381672
H    4.3552297485   2.2639200396  -0.2351175734
H    0.6239490554   4.4676842979   0.1896844525
H   -1.6284372054   4.9763154510   0.0819548663
H   -2.0070428938   3.3806270748  -0.5208214976
H   -4.5145128247   0.4786320084  -0.5273849811
H   -2.9827080575   1.0505699759  -1.2122473591
H   -3.2031932553   0.9425163420   0.5454386587
H   -4.4882581043  -1.5614940077  -1.7090489768
H   -2.9350827252  -1.2961216563  -2.5145420132
H   -3.1965316780  -2.7287427673  -1.4954763113
H   -1.6197517786   2.4250781489   1.7848514639
H   -2.8793025316   3.6598832874   1.7880364151
H   -1.2652382505   4.0494999387   2.3801622622
*