! 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   -2.2139330026  -1.5344913057  -0.0960983136
O   -1.7105046036   1.0275264063   1.2038189057
O   -1.9846639630  -1.8671741791   1.2969827793
O   -2.7788193790  -2.5427826571  -0.9715416248
O    0.4144786415   2.8098029464   3.5270309023
O   -1.3608980107  -0.5303230153  -2.7464982846
O    3.0617059648  -1.5053499447   1.6140872446
O    5.3102645315  -0.1326817612  -2.0288381860
N   -0.7021086166  -1.1103337850  -0.6542690401
N    0.8372951934  -0.4097964970  -2.2520203662
N    3.1038986741  -0.2563120823  -2.1436951111
N    1.8899956026  -0.9694863579  -0.2595906740
N    4.2332510125  -0.8384944247  -0.1513065027
C   -3.1772239022  -0.0718946695  -0.2453407650
C   -2.8247362870   1.0807353326   0.4718118705
C   -4.3080148346  -0.1019923699  -1.0500424876
C   -3.6429365645   2.2022528364   0.3638253395
C   -1.3139086608   2.1766551236   1.9422218971
C   -5.1150298710   1.0172802022  -1.1443828442
C   -4.7750463507   2.1599381903  -0.4350284313
C   -0.0237169087   1.7987865368   2.6536519543
C   -0.4786735655  -0.6826158456  -1.9294560068
C    1.9819943702  -0.5525308375  -1.5186146334
C    0.9691371863   3.9352345638   2.8781218509
C    3.0453675158  -1.0953866626   0.3696711006
C    4.1950526243  -0.4218907258  -1.4037443852
C    1.8254285197  -1.8227992407   2.2560727015
C    6.5536760394  -0.2778091240  -1.3406013854
H   -4.5613972258  -0.9958850597  -1.6012555671
H   -3.4100224898   3.1121451281   0.8985335998
H    0.0975873426  -1.1815458814  -0.0143383269
H   -2.0816442171   2.4467897348   2.6733405400
H   -1.1654507649   3.0229282276   1.2654362580
H   -5.9977829000   0.9959683228  -1.7669891889
H   -5.3980322542   3.0415468245  -0.5020929381
H   -0.1980863089   0.9096142808   3.2635409826
H    0.7500511689   1.5585846792   1.9124807469
H    0.9701686274  -0.0887881059  -3.2027577172
H    1.7468831172   3.6487333578   2.1618166683
H    0.2215581358   4.5343009379   2.3494213849
H    1.4233865650   4.5647149393   3.6422009801
H    1.1787459547  -0.9485430288   2.3287957002
H    2.0903762218  -2.1475503638   3.2574546655
H    1.3050735276  -2.6311144279   1.7437021052
H    7.3167981020   0.0126644007  -2.0563592951
H    6.7209206773  -1.3088887442  -1.0332887424
H    6.6066539002   0.3760454815  -0.4715858612
*