! 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   -1.5597916299  -1.4469686670   0.1423231972
O   -0.2193845223  -0.9142467358   0.9327911963
O   -1.5826473276  -2.8289619347   0.5552159724
O   -1.4379972770  -1.1005641257  -1.2522523998
N    1.8847161996   2.3863781644  -0.0603140948
N   -0.1709784797   1.2431459324   0.1641517535
N   -2.8582590135  -0.7217405538   0.7889591973
N   -0.0770113579   3.4156833094  -0.6102650403
C    2.6264272082  -1.1491109246   1.0316197858
C    3.2767387527  -1.8409887770  -0.1737967021
C    1.8826368377   0.1031006369   0.6605642269
C    2.2913989404  -2.4237621183  -1.1818558402
C    2.5342975554   1.3078026380   0.3522586174
C    0.5017255739   0.1880285184   0.5497192467
C    1.5860604185  -3.6765261355  -0.6845560516
C    0.5560580820   2.3105720645  -0.1704220597
C    4.0199627899   1.4385281923   0.4507104099
C   -1.4518930509   3.4358883956  -1.0606318243
C   -3.2941958986   0.5825620233   0.3055399526
C   -3.0667236520  -0.9146510444   2.2225936461
C   -1.6908452762   2.6988318941  -2.3676807102
H    1.9661732068  -1.8464264547   1.5474543650
H    3.4077672465  -0.9031035455   1.7544202044
H    3.9262784912  -2.6403715383   0.1953742686
H    3.9353952969  -1.1319011055  -0.6812438444
H    1.5558167381  -1.6655619918  -1.4673882080
H    2.8325703630  -2.6655992178  -2.0999835437
H    2.3039628000  -4.4792793064  -0.5055944666
H    1.0479221023  -3.5078002978   0.2472672094
H    0.8620096011  -4.0402627798  -1.4145186288
H    4.4331971975   0.8803267194   1.2889310716
H    4.3013308705   2.4838484047   0.5556767660
H    4.4993708425   1.0612027389  -0.4547745629
H    0.5299380796   4.1317206733  -0.9750274998
H   -2.0915521217   3.0338187949  -0.2771678314
H   -1.7284768390   4.4832957270  -1.1713710025
H   -3.0863164679   0.7023765762  -0.7517319816
H   -2.8279985944   1.3937313879   0.8611788274
H   -4.3725480077   0.6338623049   0.4441778999
H   -2.4501702969  -0.2395902759   2.8190029394
H   -4.1125634829  -0.7044686353   2.4343736729
H   -2.8709416398  -1.9401168701   2.5202421491
H   -2.7428313746   2.7643524862  -2.6483919617
H   -1.4311316914   1.6434632506  -2.2868441068
H   -1.1034238086   3.1330439325  -3.1776490350
*