! 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   -0.4503433263   1.3509658569  -1.7748931529
S    5.1475822441  -0.0744174875   0.2688060440
O    0.2914055892   1.2078969531  -3.0094952978
O   -1.6523149888   2.1651244745  -1.7532125140
O   -1.7860100658   3.7016157521   1.1795245384
O    4.2978982331   0.1086260619   1.4388845967
O    6.5803416593  -0.2561231715   0.4761726973
O   -1.9143701271   1.4677468815   1.1944877314
O    1.0854872245  -1.1200476497  -1.3370067976
O   -3.5264313145  -5.2161583141   1.4978183524
O   -5.0581459295  -1.1040720839  -0.0101028827
N    4.8545659467   1.2126892200  -0.7343494786
N   -0.9618433690  -0.1440717386  -1.2646527267
N   -0.6360317408  -2.3147817417  -0.5042602030
N   -2.0732313116  -3.7675653943   0.4890877109
N   -2.8558946773  -1.6712669581  -0.2632759553
C    0.6525697783   1.9386360422  -0.5173147026
C    2.9053783915   2.4396349538   0.1486933998
C    4.3808225684   2.4547377453  -0.1357029847
C    2.0117116086   1.9067460355  -0.7738254681
C    0.1454441204   2.5180674267   0.6469560548
C    2.4073222311   3.0159457668   1.3063510973
C    1.0425667538   3.0677077979   1.5491436601
C   -1.3007794596   2.4891220007   1.0145343779
C    4.5609331921  -1.4474943268  -0.6762190378
C   -0.0944734065  -1.1824132378  -1.0586337941
C   -1.9193765952  -2.5846841861  -0.0766491012
C   -3.1537430763   3.8092694345   1.5920842900
C   -3.2966790212  -4.0530044888   0.9121876296
C   -4.0790287332  -1.9760273162   0.1598077891
C   -4.3704211700  -3.1819428418   0.7729422280
C   -2.4471487582  -6.1328072573   1.6676578491
C   -4.7751478348   0.1428653240  -0.6427021844
H    4.9334159954   2.7411267242   0.7617161898
H    4.5876197863   3.2280632404  -0.8757242114
H    2.3857902532   1.4767794087  -1.6918191479
H    3.0881126319   3.4348577887   2.0361400742
H    0.6824564811   3.5209786368   2.4627272486
H    5.6051924510   1.3457640803  -1.4030001981
H   -1.9282599252  -0.2519263039  -0.9257103261
H    4.7431882105  -2.3536951194  -0.1004587451
H    5.1039545334  -1.4995149070  -1.6175462630
H    3.4968964062  -1.3325246322  -0.8630260330
H   -3.3605759335   4.8726994436   1.6565652641
H   -3.3103061274   3.3485355973   2.5662136018
H   -3.8207255282   3.3558580471   0.8597864317
H   -5.3634948347  -3.4282390684   1.1185539374
H   -1.6553273201  -5.7129935911   2.2869628915
H   -2.0301481913  -6.4463587316   0.7113547495
H   -2.8739637485  -6.9957305710   2.1709069859
H   -4.3834587859   0.0058738121  -1.6506190611
H   -5.7262620821   0.6642439513  -0.7026613434
H   -4.0812779129   0.7402330044  -0.0518955985
H    0.0329059175  -3.0573059041  -0.3488682587
*