! 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 "WATER"
end
*xyz 0 1
S   -1.8741734041   0.7486086507   1.5136849406
O   -1.6876402484  -0.4117047287   2.3555583791
O   -2.4542802442   1.9477058224   2.0727743068
O   -1.0788952611   2.7446014445  -0.4601207666
O    5.4495560080   1.2401326177  -1.5513968465
O    3.3168336886  -1.1050882270   1.8393400718
N   -3.8747948076   0.9368265771  -0.3858743658
N   -0.3689193228   1.0813984500   0.9089022347
N   -4.4222476463   0.2837543240  -1.3944783588
N   -1.8660866482  -3.1182709140  -1.1601862892
N   -0.4880263778  -1.8759881188   0.0210857866
N   -0.7459734056  -3.7277275516  -0.8865612066
N    1.0891598600   2.1344717248  -0.5654959534
N    0.0863161008  -3.0152828561  -0.1868659222
N    3.2652500029   1.6991542624  -1.0564576521
N    2.1850488073   0.4958869696   0.6630066696
C   -2.8078328266   0.2676099439   0.1061503001
C   -2.6670726945  -0.8916155209  -0.6412837054
C   -3.7145652638  -0.8146150853  -1.5646495725
C   -1.6852136997  -1.9489860276  -0.5763461862
C   -4.4561839811   2.2048677005   0.0179159413
C   -0.1796222432   2.0336966000  -0.0578592108
C    2.2274389625   1.4013194215  -0.2970816154
C   -0.4560574942  -5.0756379152  -1.3225334249
C    4.3704755921   1.0048199816  -0.8240366784
C    3.3023861899  -0.1885519327   0.8867029146
C    4.4591239669   0.0248355775   0.1573609081
C    5.3891305769   2.2215052237  -2.5841134229
C    2.1424130018  -1.3042726443   2.6251115499
H   -3.9640496691  -1.5146793078  -2.3454376415
H    0.4019197204   0.4280347218   1.1069655186
H   -3.7081287446   2.9897547863   0.0207642709
H   -4.9199549350   2.1291508028   0.9972840982
H   -5.2184208167   2.4447297027  -0.7148123414
H   -1.2004708140  -5.7572239397  -0.9210865440
H    0.5263872661  -5.3490138352  -0.9543870521
H   -0.4654726963  -5.1187678481  -2.4079595313
H    5.3666735156  -0.5320407171   0.3378222451
H    4.6417169836   1.9697786995  -3.3356514455
H    6.3727585212   2.2209012387  -3.0451725373
H    5.1810958104   3.2142396378  -2.1865000427
H    1.8656971505  -0.4016499152   3.1700299599
H    2.3963105484  -2.0831022993   3.3385466566
H    1.3032318549  -1.6409597832   2.0169645007
H    1.1864342808   2.8253653830  -1.2978870522
*