! 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   -2.4932115843   0.7520113739  -1.1064899715
O    4.6457924928  -0.1551964633  -0.7979915798
O   -2.9455939907   0.4250468668  -2.4406755042
O   -3.0911083573   1.8651124132  -0.3931198158
O    1.1480870490   2.7126939058  -0.2398147025
O   -0.1939127152  -0.9013877099  -1.9028282878
O   -2.7660754001   0.9470026464   2.9713628487
O   -0.9096528974   1.1028021746   1.7337112447
N    3.1359100376   1.5158079319  -0.3674903719
N    1.3640704120   0.5578107389  -1.1289523699
N   -0.8682348371   1.1405745693  -1.1738226906
N    2.3854071926  -0.3454331954  -1.3176952010
C   -2.6178588105  -0.7031014593  -0.0999814509
C    3.4128504869   0.2668984636  -0.8490767934
C   -2.4727372783  -0.6325140879   1.2877506105
C    1.8012158054   1.7289974822  -0.5345094628
C    0.0682532637   0.1810668369  -1.4426840906
C    4.9102746125  -1.5175420777  -1.1968905794
C   -2.9977967261  -1.8815671983  -0.7213677854
C    4.5537615679  -2.5088798807  -0.1094145090
C    4.0744293389   2.4427411724   0.2279484304
C   -2.7178067222  -1.7731914672   2.0391657006
C   -3.2200043761  -3.0164647282   0.0439850570
C   -3.0813855814  -2.9611551599   1.4198928262
C   -1.9626317764   0.5780464104   1.9968366917
C    4.9059510780  -3.9231832275  -0.5466404710
C   -2.3415347500   2.0441020861   3.7901685252
H   -0.5871314803   1.9875831267  -0.6751056983
H    5.9793516546  -1.5333025960  -1.4002909272
H    4.3859981194  -1.7333118027  -2.1298848141
H   -3.1298510488  -1.9261234307  -1.7922556785
H    5.0970762873  -2.2548042375   0.8031401491
H    3.4884394973  -2.4524190217   0.1219240745
H    4.8527128043   2.7071252756  -0.4830075310
H    3.5382986890   3.3439509414   0.5080203870
H    4.5223954683   2.0118499401   1.1199326454
H   -2.6079702518  -1.7447196388   3.1146269915
H   -3.5081795795  -3.9378421589  -0.4419218547
H   -3.2579282794  -3.8423094975   2.0207962555
H    4.6664822531  -4.6392339418   0.2386325816
H    4.3514688938  -4.2164938317  -1.4393176400
H    5.9696374120  -4.0215358464  -0.7685971003
H   -3.1336363997   2.1943472922   4.5164404877
H   -2.2149744845   2.9494111049   3.1991953891
H   -1.4129357086   1.8103807324   4.3079765645
*