! 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   -2.8819198263   0.1121568173  -0.9646062808
O   -0.6486222031   0.6351902760   2.0227160582
N   -1.8833938025  -0.3100578593   0.3377912851
C    1.6667928069  -1.8234419371   0.3639003339
C    0.6529673870  -1.5859462433  -0.7509742224
C    2.9563153119  -1.0239419278   0.1852852104
C   -0.6800580050  -2.2950259662  -0.5402531674
C    2.8167327171   0.4483477541   0.5599529264
C   -1.5419650238  -1.7021313964   0.5676066914
C    4.0752002590   1.2759859923   0.3128501105
C    4.3937040022   1.4919394634  -1.1597520486
C   -1.3916535762   0.7524867882   1.0575433243
C   -1.9159843466   1.9826826811   0.4793776566
C   -2.7042067590   1.7743660577  -0.5849113013
H    1.9016353838  -2.8920883756   0.3936235444
H    1.2302583764  -1.5810015422   1.3377718454
H    1.0860068578  -1.9339990025  -1.6934018480
H    0.4790561238  -0.5140844543  -0.8885837064
H    3.2965586548  -1.1266788489  -0.8505055501
H    3.7451751700  -1.4643509433   0.8031171226
H   -0.5107343779  -3.3471702718  -0.2928646045
H   -1.2468882066  -2.3000479293  -1.4762175185
H    2.5495529666   0.5093203904   1.6189971084
H    1.9800400694   0.9008055380   0.0183856076
H   -1.0287903244  -1.7359998817   1.5272292108
H   -2.4607891271  -2.2805796040   0.6838367084
H    3.9586783997   2.2510626128   0.7931004343
H    4.9284637780   0.7999969706   0.8060870830
H    5.2735819590   2.1253006475  -1.2849673692
H    4.5954205220   0.5563469498  -1.6825264849
H    3.5642902350   1.9814493555  -1.6737906006
H   -1.6778227674   2.9543467858   0.8842729527
H   -3.2132091263   2.5123342954  -1.1877604171
*