! 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   -1.9472641965   0.7571283365  -1.2413068397
O   -2.5609529404   1.9612957774  -1.7518170466
O   -1.8148647581  -0.3996316022  -2.0991887045
O   -0.9933745736   2.7206428031   0.7156345492
O    5.6686136936   1.4075406541   0.9649527964
O    3.1708973063  -1.0635722950  -2.0672529381
N   -3.8113727532   0.9354442944   0.7967081221
N   -0.4059512385   1.0827534757  -0.7404300661
N   -4.3192498209   0.2504716134   1.8046527187
N   -1.9899224373  -3.2796586532   0.9558431940
N   -0.4621566825  -1.8697932273   0.2374292529
N   -0.8632872683  -3.8651681958   0.6566252503
N    1.1797360221   2.1265605141   0.5984011402
N    0.0559164731  -3.0534681505   0.2253887644
N    3.4187285154   1.7766820957   0.7829028361
N    2.1546332424   0.5073046481  -0.7527610304
C   -2.8017238025   0.2573581902   0.2071727054
C   -2.6589032582  -0.9421964258   0.8859862545
C   -3.6421441856  -0.8788376599   1.8768202065
C   -1.7169406761  -2.0194610807   0.6814889102
C   -4.3811717327   2.2330396559   0.4813743698
C   -0.1323897984   2.0232434759   0.2179047407
C    2.2964511102   1.4300261079   0.1807933536
C   -0.6535204447  -5.2901920594   0.7826691201
C    4.5066315899   1.1201747676   0.4029918103
C    3.2546905716  -0.1368877793  -1.1280820768
C    4.4932870286   0.1297136773  -0.5716230083
C    5.7220657150   2.4173604888   1.9696948340
C    1.9033642194  -1.3283925184  -2.6650882722
H   -3.8647447612  -1.6077784058   2.6391137369
H    0.3495651403   0.4365092182  -1.0112652200
H   -4.9196736455   2.2047326593  -0.4623724778
H   -3.6109428961   2.9956520580   0.4457730530
H   -5.0771605660   2.4703195126   1.2779889497
H    0.3654877552  -5.5101597866   0.4851569166
H   -1.3466898201  -5.8208453272   0.1364590206
H   -0.8079218465  -5.5929271229   1.8142512003
H    5.3870067485  -0.3945946374  -0.8759826681
H    6.7616501767   2.4651957782   2.2813688814
H    5.1028880725   2.1642726405   2.8294191300
H    5.4208061288   3.3892453751   1.5801528859
H    2.0885222198  -2.0825232263  -3.4246087729
H    1.4890860573  -0.4405929196  -3.1428082116
H    1.1933410421  -1.7238481871  -1.9394896962
H    1.3503192258   2.8215718388   1.3134328008
*