! 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    4.9132043741   0.7876562396   0.5977462555
S    0.0223125290  -0.6452966955  -1.9785749795
O    0.7749630564   0.0498663758  -2.9991861259
O   -0.5363788679  -1.9545930104  -2.2603298465
O   -0.5246368060  -3.6220629887   0.6685045861
O   -1.6911905866  -1.7129021475   0.6449511122
O   -0.0937637216   2.0977638200  -0.9077788783
O   -6.3886646132   2.0717074240   1.6077496087
N   -1.2887031734   0.2716294625  -1.5360938581
N   -2.2803006466   2.0072155598  -0.3514048720
N   -3.7715471698   0.2612820912  -0.7091419426
N   -4.3243355430   2.0960702794   0.6496167874
N   -5.8443210185   0.3087203495   0.3765541784
C    1.0363250191  -0.7749922489  -0.5245124182
C    0.6800493297  -1.6363307012   0.5122206447
C    2.2390358182  -0.0879436981  -0.5169442945
C    1.5667703875  -1.7996058959   1.5659309054
C    3.0973888669  -0.2527172370   0.5604025806
C    2.7686371132  -1.1079534290   1.5993899654
C   -0.6492497673  -2.3141937663   0.5939506611
C   -1.1431559300   1.4917840057  -0.9374648407
C   -3.4996197858   1.4201927996  -0.1381246461
C   -4.9528487566  -0.2757260585  -0.3982670057
C   -5.4802156233   1.4971844228   0.8567599205
C   -1.7282284513  -4.3836068592   0.8216810867
C   -5.2534905967  -1.6079751745  -0.9786887608
C   -6.1048353789   3.3411522576   2.1970855617
H    2.5047322412   0.5577621941  -1.3408366490
H   -2.2011234807  -0.2029802654  -1.4207555027
H    1.3205907990  -2.4597436229   2.3864153088
H    3.4342883973  -1.2497526209   2.4389440531
H   -2.1455131176   2.9048207550   0.0967041925
H   -1.4231228334  -5.4248876502   0.8103362794
H   -2.4182309606  -4.1993832267  -0.0008243043
H   -4.4362186887  -2.2981998544  -0.7676841558
H   -6.1803278464  -2.0160005357  -0.5869940597
H   -5.3339444422  -1.5301479029  -2.0640194675
H   -5.2506989225   3.2853037209   2.8703064355
H   -5.9228915855   4.1012745160   1.4388879405
H   -6.9928522262   3.6040152699   2.7639421788
H   -2.2178956661  -4.1576540863   1.7678206099
*