! 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
I    5.0836909303   0.6733071030   0.0521424281
S   -0.2276110600  -0.6629501636  -1.5713409289
O    0.3336020199   0.0095680932  -2.7222607649
O   -0.8709429171  -1.9539628041  -1.7282931233
O   -0.2959092194  -3.7109968638   0.9670585585
O   -1.4098696919  -1.8004310320   1.3097977403
O   -0.1077607452   2.1420823041  -0.6702318704
O   -5.5902036010  -0.9058331540  -0.0957029581
N   -1.4037248049   0.2949077580  -0.8980861554
N   -2.2804493312   2.2836801871  -0.0727133253
N   -4.4265482944   2.8346162937   0.4505445872
N   -3.8946255825   0.6127415018  -0.1021522898
N   -6.1150743073   1.1974107565   0.3986187510
C    1.0422818607  -0.8243731761  -0.3431066744
C    0.8858065828  -1.7211640690   0.7124754959
C    2.2311770386  -0.1436536297  -0.5479407012
C    1.9569546215  -1.9258208947   1.5685686375
C    3.2826801748  -0.3562048276   0.3321529286
C    3.1513897412  -1.2436098184   1.3879999468
C   -0.4099918278  -2.4021101071   1.0116395064
C   -1.1863096273   1.6006894650  -0.5594163522
C   -3.5798424296   1.8852915491   0.0927899183
C   -5.6899375736   2.4390779301   0.5859710876
C   -5.1747051744   0.3268735566   0.0670773116
C   -1.4665942769  -4.4795939188   1.2731036140
C   -6.6955756720   3.4739784311   0.9370449549
C   -4.6351758718  -1.9318461025  -0.3788680676
H    2.3415072053   0.5268581076  -1.3874901581
H   -2.3128496056  -0.1269448695  -0.6708876999
H    1.8672359238  -2.6157304506   2.3966106663
H    3.9672214110  -1.4206483512   2.0745180144
H   -2.0998564044   3.2574341892   0.1368721528
H   -2.2726741756  -4.2587143433   0.5736135377
H   -1.8041110019  -4.2964045713   2.2919962700
H   -6.2774926951   4.2179199100   1.6122156431
H   -7.0017078908   3.9957665148   0.0262744997
H   -7.5825989921   3.0319342793   1.3827715887
H   -3.9051538326  -2.0217904597   0.4249634460
H   -5.2075473519  -2.8518467997  -0.4492129472
H   -4.1264594746  -1.7566876863  -1.3275955380
H   -1.1730436038  -5.5190614257   1.1682440630
*