! 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    1.6824412121  -1.0820533728   1.4802627544
O    1.6423349629  -0.0105621559   2.4476579096
O    2.1012759792  -2.4025300836   1.8858611474
O    2.2439191721   2.8685738601  -0.9421785301
O    0.7365571522   1.7321650822   0.2576660161
O    0.6492535363  -2.7088004036  -0.7247452880
O   -3.1639804144   1.4969714804   1.9815009322
O   -5.6455537066  -0.3030112018  -1.5013301551
N    3.6701496005  -1.3145829542  -0.4258431285
N    0.1579644608  -1.1449644116   0.8440465817
N    4.3040531780  -0.6448265387  -1.3766636164
N   -1.4173051347  -1.8012561457  -0.7285253471
N   -2.2639544051  -0.1325685459   0.6542384141
N   -3.5292385912  -1.0594858948  -1.1075788225
C    2.6870688329  -0.5762542657   0.1208801925
C    2.6931865235   0.6536221158  -0.5222290315
C    3.7346689104   0.5391750245  -1.4493933514
C    4.1078736130  -2.6691577073  -0.1364283516
C    1.7818524385   1.7866506825  -0.3422368354
C   -0.1471511942  -1.9402848708  -0.2295491150
C    1.4351884253   4.0574972011  -0.8980409902
C   -2.4434758833  -0.9538542587  -0.3655977399
C    2.1820559362   5.1459072611  -1.6239314641
C   -3.2819021149   0.6656156149   0.9642691432
C   -4.5327574755  -0.2531493361  -0.7928972415
C   -4.4736236708   0.6541991157   0.2581698451
C   -1.9448872069   1.5253955573   2.7208625437
C   -5.7340010911  -1.2311412663  -2.5788758936
H    4.0760007245   1.2672913615  -2.1679127158
H   -0.5271807880  -0.4305077319   1.1271308323
H    4.8677362266  -2.9107830662  -0.8720329517
H    3.2836949125  -3.3690199504  -0.2293810055
H    4.5417815054  -2.7353485469   0.8574410451
H    1.2516384153   4.3361087204   0.1413741869
H    0.4710328479   3.8597244740  -1.3709789928
H    3.1427616797   5.3579800972  -1.1540350095
H    2.3534279610   4.8912732125  -2.6702878963
H    1.5903144393   6.0610577527  -1.5969359602
H   -5.2992934610   1.3036021168   0.5101950011
H   -1.1086679378   1.8522868124   2.1034851751
H   -2.1021938354   2.2508442136   3.5148287001
H   -1.7205274307   0.5569121787   3.1695907444
H   -5.6360789327  -2.2607815867  -2.2341435152
H   -6.7234226300  -1.0902364407  -3.0063192795
H   -4.9820484944  -1.0362071302  -3.3439525836
H   -1.6203010717  -2.3997310730  -1.5186296910
*