! 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   -1.9928327162  -0.8786655518   1.0408382561
O   -0.9019891554   1.7337855227   0.4167269373
O   -1.5247152152  -0.3740971467   2.3157545755
O   -2.8432122639  -2.0513799122   1.0195035814
O   -2.2624128446   3.4841085383   2.3542460344
O   -1.6234346054  -1.8131039704  -1.7283189822
O    5.1192725184  -1.9704118407  -2.3616625267
O    3.5066903985  -0.8297576644   1.6699498020
N   -0.5874801125  -1.2051242134   0.1954457166
N    0.6289697697  -1.7876093453  -1.7040679498
N    2.0678988088  -1.2721178254   0.0435244891
N    2.8647296558  -1.8893178336  -2.0838420273
N    4.3843105911  -1.4078559915  -0.3477605539
C   -2.7807042864   0.3887020974   0.1065098848
C   -2.1508836866   1.6288476312  -0.0497734093
C   -4.0382057658   0.1403623234  -0.4290265429
C   -2.8232705602   2.6242711888  -0.7550693148
C   -0.3890628930   2.9822065366   0.8689143475
C   -4.6981583349   1.1416675192  -1.1155362253
C   -4.0830794353   2.3774329717  -1.2721341296
C   -0.8732162551   3.3003672209   2.2674264414
C   -0.6057805201  -1.6162858717  -1.1039368991
C    1.8931306368  -1.6376403062  -1.2129419036
C   -2.6997199131   4.7648427404   1.9750903450
C    4.0805478929  -1.7539780188  -1.5940799650
C    3.3419562281  -1.1810040747   0.4200273188
C    4.9056642924  -2.3428024968  -3.7232789338
C    4.8349321180  -0.7182785221   2.1821012253
H   -4.5012935854  -0.8285081704  -0.3078418476
H   -2.3679138010   3.5898701455  -0.9228984730
H    0.3137563557  -1.0231045994   0.6507453407
H   -0.5988342124   3.7870007280   0.1600001748
H    0.6934754882   2.8600625736   0.8924674298
H   -5.6785504692   0.9577081853  -1.5317224789
H   -4.5869469604   3.1645563711  -1.8176133771
H   -0.6191543759   2.4690752992   2.9278223417
H   -0.3230479677   4.1816449862   2.6248810908
H    0.5771214998  -2.0799659914  -2.6716111598
H   -3.7876255961   4.7747778269   2.0325906629
H   -2.3118479878   5.5425462143   2.6438230625
H   -2.4194805150   5.0372529407   0.9519104404
H    5.8968907307  -2.4668906305  -4.1500996150
H    4.3715632832  -1.5668966397  -4.2705626624
H    4.3592318563  -3.2820151463  -3.7997767143
H    5.4037458096   0.0468497416   1.6551616935
H    5.3652359000  -1.6680020919   2.1242077749
H    4.7215973384  -0.4314101271   3.2237063761
*