! 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    1.4988269619  -2.1615965442   0.3434905503
O    1.7191710968  -3.4154429737  -0.3449273153
O    1.1005825932  -2.1696515723   1.7398412685
O    2.5298975425   0.2838546433   3.2441977626
O    1.0866625714   0.8931892292   1.6448882748
O   -4.3795401915   2.3478592498  -2.3417435583
O    1.1979733661  -1.3968384945  -2.4956435533
N    0.2862088832  -1.3195897051  -0.4156307300
N   -0.7227137484  -0.2477789460  -2.2108737262
N   -1.8983403866   0.1032414022  -0.2420747706
N   -2.5823369384   1.0567437979  -2.2851319036
N   -3.8183247300   1.4793885499  -0.3150319097
N   -3.1253660568   0.5198489602   1.6402034775
C    2.9523825714  -1.1637211583   0.1771049347
C    3.1632020391  -0.0827781390   1.0334383277
C    3.9062525675  -1.5366160773  -0.7568005825
C    4.3520286497   0.6248103491   0.9340417545
C    5.0805406995  -0.8060862750  -0.8569966660
C    5.3012953453   0.2709472207  -0.0147603556
C    2.1296949961   0.4040910052   1.9965787645
C    0.3179782403  -1.0217127228  -1.7497281240
C   -1.7775000937   0.3221836242  -1.5396302504
C   -2.9438115858   0.7039017203   0.3405101106
C   -3.5823110120   1.6090914488  -1.5999156653
C   -5.4909376260   3.0214752387  -1.7291205839
C    1.6326624515   0.7348100426   4.2662264818
C   -6.1993378976   3.8002988158  -2.8072323389
C   -2.2558779739  -0.2805672343   2.4697416219
H    3.7485820324  -2.3894035072  -1.4004566346
H   -0.4557273763  -0.8777864982   0.1532067143
H    4.5359735763   1.4654093638   1.5895898211
H    5.8228512654  -1.0885118396  -1.5900182196
H    6.2190442596   0.8379248884  -0.0867995400
H   -6.1592333097   2.2896008490  -1.2732739563
H   -5.1297693306   3.6857684896  -0.9428410317
H   -3.9118426446   0.9838034235   2.0638789600
H    0.6987290206   0.1738689340   4.2414641776
H    2.1388373463   0.5472216131   5.2077657497
H    1.4237014896   1.7991923578   4.1702166489
H   -6.5862809006   3.1483916051  -3.5903734460
H   -7.0449002334   4.3253959680  -2.3642118346
H   -5.5468790604   4.5455299091  -3.2623456062
H   -2.2266876833  -1.3198332151   2.1438890998
H   -2.6428358550  -0.2564167177   3.4834013255
H   -1.2409172657   0.1128815158   2.4842262887
H   -0.6788430998  -0.0413381080  -3.2002943610
*