! 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   -1.3800054320   1.0701813370  -1.3454248641
O   -2.1239824581   0.9186857109  -2.5784528361
O   -1.0241303629   2.4028673327  -0.8936990332
O    0.5562671390  -0.4974918293   1.4362023665
O   -0.8042741974  -1.7667806371  -1.8445496581
O   -6.0205057184  -0.8355510044  -1.7550008929
O    5.3935509893  -2.1701237384   0.7623819254
O    3.8595664308   2.1054330107  -0.1865734853
N    0.0770828960   0.2889745348  -1.4681384927
N    0.0002321136   1.5876940182   2.1328168962
N   -5.5550359418  -1.3714219829   0.4233286731
N    1.3984381570  -1.6154637503  -1.3634866337
N    3.3920421145  -1.8956567441  -0.3076794588
N    2.6277235087   0.2799446347  -0.8106724826
C   -2.2478900633   0.2180094491  -0.0499319176
C   -1.6964175853   0.0983034078   1.2215678623
C   -3.5168717416  -0.2475982575  -0.3593627231
C   -4.2785358507  -0.8578556601   0.6337841962
C   -2.4727339371  -0.5180161606   2.1958861770
C   -0.2681918501   0.3990207337   1.5877112508
C   -3.7420891278  -0.9798130879   1.9144441450
C   -0.9699414746   2.6470855136   2.3104056309
C    1.3433726728   1.9194012668   2.5630391518
C    0.1563930304  -1.0755461744  -1.5738206820
C    2.5162082347  -1.0377063664  -0.7938289249
C   -6.3202065114  -1.3380435148  -0.6888210352
C    4.4714317268  -1.3700399721   0.2542668695
C    3.7047505729   0.7916645905  -0.2251224767
C    4.6869512547  -0.0002678932   0.3442561967
C    5.2029266786  -3.5817348674   0.6873342750
C    2.9152124350   2.9387827546  -0.8525145054
H   -3.9012007128  -0.1423583389  -1.3597531586
H   -2.0800476167  -0.6389892055   3.1968236389
H   -4.3189365259  -1.4524976168   2.6992021512
H   -5.9781191074  -1.8315915957   1.2167367449
H   -1.9448325364   2.3748814787   1.9224487203
H   -0.6396928532   3.5488338359   1.7971203966
H   -1.0806869638   2.8799220283   3.3694872921
H    1.3469968478   2.1554039968   3.6277863322
H    2.0229442018   1.0917276108   2.3920062872
H    1.7064621996   2.7968377243   2.0265069035
H    1.4110273077  -2.6264880686  -1.3882376295
H   -7.2791477576  -1.8430778444  -0.5224985681
H    5.5667674436   0.4176819915   0.8106947728
H    5.1403665339  -3.9253748763  -0.3443554271
H    4.3114552247  -3.8973071656   1.2278006492
H    6.0790896486  -4.0197438923   1.1569083731
H    2.8770140480   2.7300830894  -1.9212297338
H    3.2629309565   3.9564226142  -0.7005159240
H    1.9140130850   2.8489239685  -0.4306986675
H    0.9345783192   0.7928856916  -1.1993439597
*