! 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    1.8290848161  -1.1491601249  -1.3813585723
O    2.3171335120  -2.4225544857  -1.8559267008
O    1.8800886523   0.0015095569  -2.2547915621
O    2.0436243033   2.6091280644   1.3535745325
O    0.6331355110   1.4842153453   0.0243127007
O    0.6120982169  -2.9386768943   0.5727376487
O   -5.3739828905  -0.1239942288   1.6019633890
O   -2.8364754236   1.6652561406  -1.9367415020
N    3.6191171410  -1.5042161020   0.6961664880
N    0.2407552016  -1.2882617684  -0.9403320568
N    4.1419885943  -0.8974093544   1.7513085525
N   -1.4175862953  -1.9521791546   0.5447005301
N   -3.4205006722  -0.9956577455   1.0267789892
N   -2.1116857785  -0.1433374794  -0.7426055106
C    2.6658848776  -0.7485899267   0.1196963399
C    2.5778377867   0.4276537746   0.8510744970
C    3.5332077873   0.2655058827   1.8582816748
C    4.1075210078  -2.8268440031   0.3473226089
C    1.6455291321   1.5443288050   0.6777862225
C   -0.1367841551  -2.1142950905   0.0876847030
C    1.2132181963   3.7852363293   1.3231059766
C   -2.3568285823  -0.9800660899   0.2559728229
C    1.3780317246   4.5728629804   0.0442592376
C   -4.3329023140  -0.0561445565   0.7863514207
C   -3.0222325228   0.7916301162  -0.9650372579
C   -4.1884020930   0.8918471197  -0.2139486114
C   -6.4065555104   0.8468621016   1.4769198184
C   -1.6440326291   1.5937287012  -2.7186447530
H    3.7843226006   0.9418253167   2.6590341134
H   -0.4052041094  -0.5223282656  -1.1872752957
H    4.6467264947  -2.8083647908  -0.5949831788
H    3.2894243040  -3.5368158983   0.2949471178
H    4.7870569974  -3.1264874101   1.1369228482
H    1.5474872489   4.3695497333   2.1776972759
H    0.1714326391   3.5100219495   1.4917921212
H    2.4238646346   4.8200495898  -0.1376956928
H    0.9879019923   4.0432472237  -0.8236373799
H    0.8273920923   5.5093881646   0.1364409468
H   -4.9121549936   1.6649363037  -0.4214968385
H   -6.8912442302   0.7933768014   0.5010434073
H   -7.1360039291   0.6132167289   2.2469213585
H   -6.0271264095   1.8562623589   1.6426781718
H   -1.5541440387   0.6353167958  -3.2296738196
H   -1.7330937728   2.3819471386  -3.4606323902
H   -0.7590941069   1.7767429764  -2.1105936273
H   -1.6659272790  -2.5693845674   1.3068832814
*