! 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    1.4940801891  -2.0755044326   0.2723082343
O    1.6838566617  -3.3148386799  -0.4479265449
O    1.0750130731  -2.1003630512   1.6615628765
O    2.5843264697   0.2604411623   3.2622551710
O    1.1732754183   0.9445487629   1.6655428407
O   -4.3979109894   2.4065426696  -2.4425613496
O    1.2566055334  -1.2233923154  -2.5564359738
N    0.3293646166  -1.1655155760  -0.4824733542
N   -0.6629083965  -0.0709649152  -2.2716114659
N   -1.8746651587   0.2326921542  -0.3158895314
N   -2.5607789750   1.1746624131  -2.3625215350
N   -3.8455624639   1.5297263372  -0.4149087740
N   -3.1494009979   0.5857692185   1.5468790198
C    2.9851148811  -1.1250467600   0.1549237686
C    3.2255351099  -0.0860844536   1.0536488946
C    3.9371783366  -1.5018669086  -0.7790678194
C    4.4472889464   0.5696029809   1.0028267874
C    5.1436683969  -0.8204369166  -0.8321765892
C    5.3979198291   0.2095685426   0.0580052731
C    2.1950733205   0.4136238218   2.0148962250
C    0.3741720642  -0.8552773202  -1.8133132461
C   -1.7415791464   0.4614767407  -1.6112571229
C   -2.9528118786   0.7879426383   0.2512140925
C   -3.5936151688   1.6829072606  -1.6950721319
C   -5.5551238826   3.0234815357  -1.8579633323
C    1.7077100036   0.7376146551   4.2868383634
C   -6.7135601851   2.0635697005  -1.7273892927
C   -2.2619435734  -0.1794697868   2.3889128264
H    3.7524519500  -2.3224915858  -1.4568568869
H   -0.4244852865  -0.7436591975   0.0839266258
H    4.6565511010   1.3758588391   1.6935007916
H    5.8857378494  -1.1060107283  -1.5648463904
H    6.3415750783   0.7370022982   0.0239187271
H   -5.2984112357   3.4698346078  -0.8968793708
H   -5.8038812693   3.8293690991  -2.5469840435
H   -3.9575123502   1.0240028623   1.9577550711
H    2.2013400215   0.5125623292   5.2276117757
H    1.5496957111   1.8128506375   4.2078808243
H    0.7473630132   0.2233233860   4.2533929570
H   -6.5046181828   1.2591127784  -1.0232083439
H   -7.5840973376   2.6088661683  -1.3601963020
H   -6.9794618116   1.6259708795  -2.6901756290
H   -2.6792348591  -0.1956130418   3.3917253409
H   -1.2683725692   0.2656241543   2.4397580500
H   -2.1656185602  -1.2105311671   2.0472507454
H   -0.6151474249   0.1468730245  -3.2587208950
*