! 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    1.4427375080   0.1608498272   2.0166428137
O    1.2959195334   1.4118638829   2.7257028483
O    1.5730859399  -1.0881027170   2.7269851447
O    2.8410187552   1.5566085084  -1.4868325432
O    0.4491342751  -1.9246080090   0.1284915693
O   -5.9598095701   0.0991315664  -0.8089479450
O   -3.2320774919   2.9180633584   1.6710556635
N    2.7382933367   0.3387077417   1.0321708820
N    1.8016142988   0.1089831843  -2.8606942916
N    0.0727586529   0.1123650180   1.0617746098
N   -1.5689010309  -0.9624298572  -0.1797007029
N   -3.7569850305  -0.4343226806  -0.5067242701
N   -2.3757237692   1.0079390495   0.7507783893
C    3.3174139050  -0.7260636430   0.2987741192
C    3.2714255686  -0.7285764121  -1.0999390751
C    2.6062806811   0.3924322603  -1.8305540820
C    3.9927576942  -1.7322175463   0.9750083392
C    3.9491765666  -1.7266463152  -1.7937449991
C    4.6291421118  -2.7396800588   0.2683284748
C    4.6212872182  -2.7320753711  -1.1183265947
C    1.2671350931   1.2039394936  -3.6503518882
C    1.2461711849  -1.1976396776  -3.1616825533
C   -0.2934035794  -0.9880089468   0.3350303858
C   -2.6078580840  -0.0811372202   0.0385418403
C   -4.7746329833   0.3901230744  -0.3001029991
C   -3.4076418087   1.8217754230   0.9536453503
C   -4.6657482887   1.5613747138   0.4403668349
C   -6.1169248401  -1.1017964758  -1.5614716461
C   -1.9461401107   3.1796176754   2.2302576333
H    2.7185900820   1.2214090720   0.5228367455
H    4.0464968675  -1.7153093367   2.0538129435
H    3.9580424517  -1.7191026093  -2.8757898349
H    5.1544274059  -3.5171826361   0.8061717399
H    5.1427122056  -3.4993959849  -1.6736353984
H   -0.6432250752   0.8389137986   1.2088611663
H    1.0035276103   0.8270308562  -4.6360620997
H    2.0016915913   1.9941031588  -3.7781358417
H    0.3705725564   1.6290043657  -3.1951014425
H    0.1642726997  -1.1078609806  -3.2635648058
H    1.6417741387  -1.5908092246  -4.0986069012
H    1.4420091946  -1.9126805680  -2.3713814445
H   -5.5052210826   2.2199268867   0.6073148369
H   -5.4920936694  -1.1028381088  -2.4538325514
H   -7.1617677685  -1.1258469557  -1.8578440248
H   -5.8944422896  -1.9847016531  -0.9633226790
H   -2.0462405895   4.1164824135   2.7707383454
H   -1.1868636370   3.2981407141   1.4573058595
H   -1.6471052593   2.3999401195   2.9309349125
H   -1.8107864691  -1.7812735346  -0.7221444211
*