! 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    1.5429455728   0.8271747015   2.1228088271
O    1.9803890741   2.1788501422   2.3806817712
O    1.2752764710  -0.0609164870   3.2331006891
O    4.2261011202   0.9159675599  -1.0352735818
O    0.8464861011   2.0337525637  -0.4883982988
O   -5.5807878725  -0.0594580338  -1.2686908640
O   -3.3313937463  -1.5461650592   2.5096251251
N    2.6635168319   0.1736401981   1.1177061185
N    2.9115238720   0.8413697931  -2.8620858229
N    0.1169785484   0.8031831622   1.2761670728
N   -1.2649729600   1.2277819149  -0.5354023466
N   -3.4177447548   0.5896407683  -0.9099635372
N   -2.2869736535  -0.1660948297   1.0172762707
C    2.3625638430  -0.9128840499   0.2718968355
C    2.6423078060  -0.8280202049  -1.1003337989
C    3.3007028130   0.3896029092  -1.6634865637
C    1.7962852970  -2.0716178949   0.7925258894
C    2.4054690413  -1.9410048908  -1.9034533064
C    1.5274055853  -3.1493821612  -0.0346968988
C    1.8469646437  -3.0955409598  -1.3825380586
C    3.6459295312   1.9409505049  -3.4597941660
C    1.6149862932   0.5858009430  -3.4614295462
C   -0.0339927645   1.3971118136   0.0519273173
C   -2.3689412509   0.5149926747  -0.1128312632
C   -4.4894169750  -0.0895378154  -0.5235313428
C   -3.3674907608  -0.8454429708   1.3891741530
C   -4.5315039880  -0.8458511109   0.6421643593
C   -5.5811685729   0.7064263590  -2.4717040085
C   -2.1273504786  -1.5631620639   3.2736065739
H    3.2885404112   0.8662552036   0.7094344442
H    1.5898072210  -2.1527254982   1.8502055045
H    2.6633720825  -1.9084119221  -2.9536705170
H    1.0896477117  -4.0438913787   0.3869291354
H    1.6677310118  -3.9466008684  -2.0246001168
H   -0.6704128650   0.2371567310   1.6277259374
H    3.4823508511   1.9244972488  -4.5356121689
H    4.7130735023   1.8453876358  -3.2805374908
H    3.3097203371   2.9067945119  -3.0765448666
H    1.0974755974   1.5334097278  -3.6154585904
H    1.7174398801   0.0940043358  -4.4287729097
H    0.9878789294  -0.0300901351  -2.8267791128
H   -5.4109451531  -1.3953373593   0.9437463228
H   -5.4086079095   1.7640574243  -2.2760862060
H   -6.5723811503   0.5795134327  -2.8975880461
H   -4.8378856721   0.3437258398  -3.1806827812
H   -2.3288979496  -2.2046591818   4.1265446176
H   -1.8662535521  -0.5687748246   3.6362336243
H   -1.2970791446  -1.9844237480   2.7057477777
H   -1.3759099892   1.7098758140  -1.4174243515
*