%chk=000048777.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000048777

0 1
 S   -2.024500      0.2718000     -0.8459000    
 O   0.3800000      -1.910700     -0.9639000    
 O  -0.3603000       2.131100       1.174400    
 O    3.691000       1.344300     -0.8033000    
 N    2.145400     -0.4055000     -0.7707000    
 N    1.683900       1.684400      0.2345000    
 C   0.1874000     -0.1831000      0.7107000    
 C   0.7497000     -0.7499000       2.026900    
 C   -1.325800     -0.4467000      0.6572000    
 C   0.8819000     -0.9176000     -0.4344000    
 C   0.4389000       1.315700      0.7168000    
 C   0.5698000      -2.249900       2.090200    
 C   -3.751400     -0.2051000     -0.5974000    
 C    2.596100      0.8918000     -0.4586000    
 C    2.994500      -1.213100      -1.638300    
 C   -4.272700      0.4071000      0.6972000    
 C   -4.583900      0.2353000      -1.795600    
 H   0.2542000     -0.2843000       2.888600    
 H    1.817800     -0.5190000       2.128900    
 H   -1.791500     -1.2000001E-03   1.540200    
 H   -1.568700      -1.512300      0.6397000    
 H  -0.4764000      -2.563400       2.077700    
 H    1.115700      -2.784900       1.308800    
 H   0.9790000      -2.611000       3.041700    
 H    1.939700       2.661100      0.3505000    
 H   -3.806400      -1.297500     -0.5300000    
 H    4.049000      -1.055100      -1.394000    
 H    2.821400     -0.8992000      -2.672500    
 H    2.757200      -2.276200      -1.541300    
 H   -5.360900      0.2840000      0.7570000    
 H   -3.872900     -8.7700002E-02   1.586500    
 H   -4.068200       1.481600      0.7639000    
 H   -5.626700     -7.8000002E-02  -1.672600    
 H   -4.217200     -0.2156000      -2.724600    
 H   -4.580000       1.324600      -1.916200    


%chk=000048777-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000048777

0 1
S -2.128703 1.198526 0.134428
O -0.267276 -1.761179 -0.449320
O 0.654168 2.258554 2.067090
O 3.127099 1.179960 -1.699939
N 1.499487 -0.368063 -1.018901
N 1.873716 1.652189 0.199550
C 0.255828 0.009424 1.157205
C 0.993136 -0.801140 2.310212
C -1.253256 0.156919 1.458249
C 0.440564 -0.755758 -0.163941
C 0.905364 1.402808 1.180653
C 0.415340 -2.196547 2.619111
C -3.173277 -0.149836 -0.758225
C 2.226909 0.837937 -0.891472
C 1.790687 -1.198680 -2.213401
C -4.374537 -0.569050 0.105714
C -3.595919 0.449642 -2.110550
H 0.943066 -0.163381 3.213331
H 2.064500 -0.891654 2.040788
H -1.389815 0.669709 2.422612
H -1.734547 -0.831456 1.476835
H -0.605605 -2.133222 3.034080
H 0.376365 -2.837692 1.722451
H 1.050254 -2.694229 3.374327
H 2.365959 2.550499 0.247000
H -2.481674 -0.997099 -0.908114
H 2.869579 -1.155312 -2.420701
H 1.242606 -0.818778 -3.092556
H 1.463383 -2.226535 -2.003170
H -4.946905 -1.368544 -0.404664
H -4.057954 -0.959247 1.089804
H -5.049358 0.288133 0.278963
H -4.206889 -0.284203 -2.669156
H -2.719445 0.713143 -2.727757
H -4.207750 1.359963 -1.968440


