! 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    5.0605784940   0.7958178711  -0.0050857594
S   -0.2012415124  -0.8420429225   1.4297287794
O   -0.8340465150  -2.1488498440   1.4107266686
O    0.3986640716  -0.3519599089   2.6516937065
O   -1.3925959598  -1.4378679920  -1.4789687488
O   -0.3495980470  -3.3874637300  -1.8126157882
O   -0.0911322389   1.9983657554   0.5850384766
O   -5.6643730096  -0.9186347603   0.5687324851
N   -1.4117519366   0.1935182786   0.9615814484
N   -2.2679686097   2.1232490837  -0.0070765442
N   -4.3595069356   2.5557856020  -0.8023843310
N   -3.9288618446   0.5295899876   0.3074921053
N   -6.0860582147   0.9830762300  -0.5055738743
C    1.0375388174  -0.7964990816   0.1555024268
C    0.8906913274  -1.5228734913  -1.0263264004
C    2.2222480384  -0.1438170960   0.4593051461
C    1.9708686881  -1.5896269772  -1.8947748745
C    3.2745127375  -0.2024383543  -0.4419321451
C    3.1567376851  -0.9289377849  -1.6155531062
C   -0.3475742473  -2.2376715129  -1.4549349191
C   -1.1788445190   1.4678828658   0.5301941876
C   -3.5627124246   1.7119043784  -0.1720774550
C   -5.6167204779   2.1415809402  -0.9485590498
C   -5.2010199505   0.2219470576   0.1176791768
C   -2.6308387944  -1.9890956029  -1.9409605674
C   -6.5591455203   3.0604810893  -1.6338915322
C   -4.8030050315  -1.7740899512   1.3214375503
H    2.3278922160   0.3939115689   1.3896325057
H   -2.3586890484  -0.1898338820   0.8441761859
H    1.8896530295  -2.1537241485  -2.8137529169
H    3.9743801409  -0.9943990530  -2.3191421218
H   -2.0615601622   3.0508577043  -0.3565876451
H   -3.3419016579  -1.1690862542  -1.9395246196
H   -2.9785843896  -2.7875556030  -1.2862149365
H   -6.8395474325   3.8627907287  -0.9480174945
H   -6.0901160865   3.5264513581  -2.4984472478
H   -7.4645895681   2.5456868706  -1.9422133649
H   -5.4193721342  -2.6121418059   1.6311451039
H   -3.9799498384  -2.1514971956   0.7144243701
H   -4.4119566857  -1.2702270352   2.2044513122
H   -2.5356567926  -2.3723129012  -2.9560693012
*