! 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    1.7940570795  -0.8485378819  -1.4037339267
O    2.2249099090  -2.0834815533  -2.0166245670
O    1.8415165803   0.3794550465  -2.1638437972
O    2.3155025048   2.6580373587   1.5989999610
O    0.7829974442   1.7076126751   0.2676698558
O    0.5812401656  -2.8332010771   0.3640145202
O   -2.9742329276   1.8797111216  -1.7893301373
O   -5.7953721189  -0.5725237336   0.9586056517
N    3.6522726233  -1.4559344178   0.5499267920
N    0.2243162436  -0.9903385110  -0.9100230838
N    4.2486951589  -0.9611872788   1.6244703946
N   -1.4833868273  -1.9212316903   0.3573314811
N   -2.2019812811  -0.0001999943  -0.7383325309
N   -3.6348091873  -1.2558231611   0.6553937821
C    2.7101651300  -0.6150369457   0.0832930752
C    2.7101599126   0.4994806034   0.9095354849
C    3.7014117646   0.2145606249   1.8527393258
C    4.0784614860  -2.7585651222   0.0660220735
C    1.8290574647   1.6697952041   0.8676920412
C   -0.1736724913  -1.9719960319  -0.0407377795
C    1.5442435195   3.8695049014   1.7108659556
C   -2.4787911930  -1.0091348728   0.0686045075
C    1.6895481756   4.7567334787   0.4982173061
C   -3.1908444748   0.8538733390  -0.9847993426
C   -4.6092317655  -0.3932892556   0.4026189333
C   -4.4497123789   0.7083229701  -0.4287460686
C   -1.6845924931   2.0426750817  -2.3774210546
C   -5.9978507147  -1.6935030352   1.8165227221
H    4.0199428984   0.8105597470   2.6921446871
H   -0.4286704802  -0.2153849570  -1.0942349762
H    4.7655140561  -3.1541914629   0.8050173799
H    4.5945206884  -2.6713981323  -0.8852451542
H    3.2325474064  -3.4297177457  -0.0288580003
H    1.9470632508   4.3602016313   2.5939303360
H    0.4992075738   3.6283844467   1.9076758849
H    1.1727806206   5.6967980168   0.6905703297
H    2.7352533853   4.9887326109   0.2979564594
H    1.2520452479   4.3156025868  -0.3953779550
H   -5.2523516787   1.4023804178  -0.6285906518
H   -0.9173520650   2.2046071202  -1.6213760495
H   -1.4165093167   1.1918496070  -3.0036558377
H   -1.7580909447   2.9284636544  -3.0018264732
H   -7.0314005175  -1.6270873445   2.1439583237
H   -5.8493557806  -2.6355783107   1.2904349212
H   -5.3438191632  -1.6584690007   2.6867539562
H   -1.7512910742  -2.6597086178   0.9944275772
*