! 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   -0.4489223989   1.2981999650  -1.7721263230
S    5.1481063302  -0.0393523154   0.3070160581
O    0.2854815174   1.1032948178  -3.0037778885
O   -1.6514299742   2.1116253503  -1.7788311352
O   -1.7744887079   3.7761293100   1.0935313489
O    4.2702436307   0.1777456471   1.4498123446
O    6.5784062199  -0.1906426888   0.5549246151
O   -1.8894892988   1.5439498645   1.1939454822
O    1.0897559596  -1.1547191683  -1.2484548923
O   -3.5795445530  -5.2863545548   1.4370242469
O   -5.0705771694  -1.1299048492   0.0131731656
N    4.8582080203   1.2021322746  -0.7554352203
N   -0.9556030892  -0.1734984914  -1.1946728284
N   -0.6392034511  -2.3372221943  -0.4136845933
N   -2.1014729324  -3.8111477438   0.5070531145
N   -2.8627832145  -1.6922910927  -0.2035092774
C    0.6610107649   1.9421105215  -0.5479825848
C    2.9170094207   2.4742843527   0.0814246976
C    4.3920812068   2.4697249303  -0.2057913831
C    2.0190478884   1.8945813569  -0.8082441985
C    0.1590686472   2.5814370674   0.5868733425
C    2.4239971347   3.1152643934   1.2068229427
C    1.0604030961   3.1802245936   1.4530403541
C   -1.2833974048   2.5609062096   0.9686091827
C    4.6027951253  -1.4586534158  -0.5970219499
C   -0.0919888239  -1.2113734163  -0.9758499543
C   -1.9327022613  -2.6135773224  -0.0223934444
C   -3.1344919845   3.8903420757   1.5291049139
C   -3.3351399132  -4.1067143657   0.8915930317
C   -4.0961757867  -2.0075072810   0.1805312832
C   -4.4042965356  -3.2306035574   0.7501446514
C   -2.5061526654  -6.2107972051   1.5984120625
C   -4.7729087275   0.1363263406  -0.5713493592
H    4.9473140990   2.7882299918   0.6793268071
H    4.6022292701   3.2129450816  -0.9753088241
H    2.3884022559   1.4151473230  -1.7034099234
H    3.1080853104   3.5729612339   1.9097814602
H    0.7049428636   3.6823132730   2.3427105519
H    5.6150656375   1.3062578613  -1.4226927089
H   -1.9248091101  -0.2742615399  -0.8617203143
H    3.5432075500  -1.3643059122  -0.8180760150
H    4.7784251052  -2.3368697105   0.0226003109
H    5.1741340194  -1.5438262930  -1.5188121905
H   -3.8144554878   3.4208274645   0.8187338212
H   -3.3420705910   4.9544189872   1.5765763857
H   -3.2731087460   3.4488094269   2.5150665409
H   -5.4060770418  -3.4852245597   1.0630478263
H   -2.9453191703  -7.0907476009   2.0599082553
H   -1.7279507976  -5.8158446396   2.2506315513
H   -2.0674083583  -6.4904167712   0.6412510200
H   -4.3557430845   0.0320633777  -1.5729250469
H   -5.7228273203   0.6587214675  -0.6401670644
H   -4.0952604692   0.7152757184   0.0554644493
H    0.0239209502  -3.0844971825  -0.2562643181
*