! 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   -2.1722762842  -0.3766883741  -1.9527813042
O   -1.2270535136   1.5259718977   0.0543237487
O   -2.9565084021  -1.4409495219  -2.5463034138
O   -1.6392570760   0.6616784464  -2.8154444168
O    1.5114821176   1.4735943928   1.2212651977
O   -1.9574546121  -2.3308453845   0.2377562170
O    4.4602474718  -1.3333030350   2.1372111600
O    3.2122917495   0.4742174505  -1.7795847488
N   -0.8195569783  -1.0293561430  -1.2307280173
N    0.2557891174  -2.0422934264   0.5644657971
N    1.7631029124  -0.8045066955  -0.6970198840
N    2.3470510898  -1.7264046219   1.3888774895
N    3.9108616274  -0.4313790346   0.1896814439
C   -3.1119152073   0.3391100203  -0.6453976112
C   -2.5351917524   1.3032065852   0.1948787567
C   -4.4507612633  -0.0086877763  -0.5329839481
C   -3.3517067115   1.9339069964   1.1307018072
C   -0.6168621882   2.5930277954   0.7755017839
C   -5.2474331033   0.6177912782   0.4087015262
C   -4.6912301621   1.5896785392   1.2271419263
C    0.8754034900   2.5326518528   0.5484838843
C   -0.9154477064  -1.8317902077  -0.1314205039
C    1.4963893665  -1.4886117405   0.3972360119
C    1.7512430194   1.7312704660   2.5836294599
C    3.5310774712  -1.1727358623   1.2235268317
C    2.9786147743  -0.2627569713  -0.7210440712
C    4.1613160610  -2.1023047371   3.3029708013
C    4.4860771534   1.1057530426  -1.9129611182
H   -4.8744932020  -0.7628366397  -1.1805346646
H   -2.9589710935   2.6936128823   1.7908812764
H    0.0900473276  -0.5943856627  -1.4320658520
H   -0.8468807586   2.5211872837   1.8423450166
H   -1.0014994102   3.5507539099   0.4135448165
H   -6.2908591497   0.3518204577   0.4977619710
H   -5.3054377306   2.0924246951   1.9619955793
H    1.0815715127   2.4157837219  -0.5178499963
H    1.2942955941   3.5004461805   0.8510175279
H    0.1449308091  -2.6057389700   1.3976091812
H    2.3114165814   0.8909830157   2.9922361454
H    2.3464642294   2.6398977953   2.7291869628
H    0.8316842510   1.8319110593   3.1701786427
H    3.9118875210  -3.1314444971   3.0494319121
H    3.3460843884  -1.6609480310   3.8748127311
H    5.0674527322  -2.0884552483   3.9011330836
H    4.4459376234   1.6476831899  -2.8529507703
H    5.2921432117   0.3748337339  -1.9520217485
H    4.6693689427   1.8069889403  -1.1001734411
*