! 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    2.0646959292  -0.4443211279  -1.6976459677
O    2.1966050324   0.9807376528  -1.9464519247
O    2.4711630535  -1.3885253049  -2.7167132839
O    2.8056403305   2.3857998670   1.0617731451
O    0.8851523330   1.2503806793   0.8871193724
O   -5.0971665603   0.1134352160   1.4340201138
O    0.6068529931  -2.8323054216  -0.7609909982
N    0.4489870989  -0.6495843764  -1.3720858800
N   -1.3096483449  -1.7276830761  -0.3070178543
N   -1.8036609181   0.5003630785  -0.7169445718
N   -3.2184916814  -0.8623520556   0.5784781650
N   -3.7590648357   1.4133364779   0.2475292107
N   -2.3249669434   2.7089245146  -0.9749472335
C    2.9235656127  -0.8364050202  -0.1962696313
C    2.9463870683   0.0690491554   0.8663825548
C    3.6619433106  -2.0080791316  -0.1549220581
C    3.7294092633  -0.2237402817   1.9737761569
C    4.4230940309  -2.2950182203   0.9684228424
C    4.4573926158  -1.4044778113   2.0279818459
C    2.0889111178   1.2907329936   0.9169085257
C   -0.0329768399  -1.8029998238  -0.8164982272
C   -2.1345949797  -0.6401035565  -0.1483710219
C   -2.6369238838   1.5228503195  -0.4695399892
C   -3.9896733057   0.2076209588   0.7270232989
C   -5.4942133936  -1.1466002956   1.9999202104
C    2.0923364137   3.6210991115   1.1975049793
C   -6.1982261290  -2.0264350573   0.9952275891
C   -1.1388830187   2.9658970899  -1.7563660868
H    3.6591014114  -2.6950607994  -0.9882970384
H   -0.1457761707   0.1924211552  -1.2816586780
H    3.7608565709   0.4625210389   2.8093531359
H    4.9929885776  -3.2126420687   1.0054932290
H    5.0543215669  -1.6226515295   2.9025691264
H   -4.6347195535  -1.6505825002   2.4403945183
H   -6.1720523174  -0.8732072093   2.8065972354
H   -2.9627515808   3.4665509103  -0.7955666552
H    2.8509332347   4.3882477501   1.3196536933
H    1.5032086753   3.8337637774   0.3053144082
H    1.4418239352   3.6084664302   2.0714333523
H   -6.5567368472  -2.9226604600   1.5023952117
H   -7.0626482496  -1.5226125539   0.5624292734
H   -5.5384886577  -2.3432682923   0.1888037538
H   -0.2315833500   2.7334412325  -1.1999754235
H   -1.1199672916   4.0233928660  -2.0011011809
H   -1.1316833641   2.4020568979  -2.6891162955
H   -1.6381029058  -2.5853338970   0.1174024095
*