! 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   -2.0349443881  -1.7223345120  -1.5192754028
O   -2.8833757153  -0.6945690922  -2.1292816071
O   -2.3730266997  -1.7631714088   0.1249007939
O    0.8861649497  -0.1391646348   1.4988378814
O    0.5927377833  -2.9596596478  -1.3419660273
O    0.1904187034   3.2751697896  -1.1191408487
O    4.6564639601   2.3306268402  -0.2550930311
N   -0.0679175893  -2.0811815737   2.1477913160
N   -0.5287079625  -0.9934594540  -1.4875084768
N   -3.6555953275   0.0366752171   0.6933657043
N    1.7864700389  -1.0395359190  -1.3514586823
N    0.9736561948   1.1367176074  -1.3073235018
N    3.2267762474   0.6392589576  -0.8208773167
C   -2.5037138462  -0.5848662899   0.8147581957
C   -1.4515972181  -0.1397990535   1.6134730341
C   -0.1162044790  -0.8060105909   1.7401507384
C   -1.6388043259   1.0690704858   2.2743303735
C   -2.8437432054   1.7373366008   2.1533526925
C   -3.8250604067   1.1749193422   1.3558720800
C   -1.1851761076  -2.8335020132   2.6781155885
C    1.2029651491  -2.7768105736   2.1806876404
C    0.6093964714  -1.7444491866  -1.3796276970
C    1.9908419468   0.3096979123  -1.1439493127
C    1.1946598980   2.4155184867  -1.0331459826
C    3.4414069026   1.9260211654  -0.5884665730
C    2.4414483578   2.8886852777  -0.6635066734
C   -1.1133408466   2.7821265641  -1.4153835708
C    5.6938792331   1.3620174984  -0.1209939802
H   -0.8479296982   1.4731391504   2.8919189207
H   -0.4259219284   0.0333436333  -1.5130740201
H   -4.7875159649   1.6572386498   1.2430660543
H   -0.8879598730  -3.2863792149   3.6246925933
H   -2.0411662363  -2.1984023312   2.8851772031
H   -1.4888763471  -3.6328459577   2.0023069863
H    1.0653496821  -3.7966607584   1.8230063027
H    1.6012623295  -2.8227191361   3.1961959327
H    1.9359706025  -2.2878659075   1.5471329800
H    2.6072402039  -1.6169702291  -1.2250286852
H    2.6244729746   3.9306432325  -0.4463133196
H   -1.7639393632   3.6518107874  -1.4204936885
H   -1.4640639026   2.0902445906  -0.6469638689
H   -1.1561455979   2.3026155230  -2.3930980484
H    5.8830921270   0.8390039787  -1.0576926150
H    5.4670883673   0.6349038341   0.6582268667
H    6.5817167706   1.9211256738   0.1606521409
H   -3.0209159447   2.6710088565   2.6667707270
*