%chk=000031036.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031036

0 1
 S   -4.387300      0.4722000      0.2066000    
 O   -5.225200     -0.6867000      0.4808000    
 O   -4.426200       1.620700       1.101100    
 N    1.249400      -1.359900     -0.2684000    
 N   -4.692100       1.008100      -1.387000    
 N    2.568900      0.6209000     -0.3443000    
 N    4.897200      0.5345000      0.2708000    
 N    3.903800       2.549500     -0.4063000    
 C   -2.732200     -6.5499999E-02  6.6000000E-02
 C  -8.7600000E-02 -0.9256000     -0.1565000    
 C   -2.455800      -1.385900     -0.2883000    
 C   -1.686400      0.8249000      0.3094000    
 C   -1.133500      -1.815900     -0.3996000    
 C  -0.3642000      0.3948000      0.1981000    
 C    2.483400     -0.7049000     -8.8699996E-02
 C    3.556600      -1.463000      0.3449000    
 C    4.747200     -0.7851000      0.5086000    
 C    3.784100       1.166800     -0.1471000    
 H   -3.254400      -2.094700     -0.4884000    
 H   -1.879300       1.857600      0.5863000    
 H  -0.9324000      -2.847300     -0.6781000    
 H   0.4056000       1.122600      0.4236000    
 H    1.342000      -2.339000     -0.5250000    
 H    3.481900      -2.524000      0.5490000    
 H   -5.325600      0.4442000      -1.966600    
 H   -4.777500       2.020200      -1.541500    
 H    5.640600      -1.299700      0.8458000    
 H    4.796000       3.005000     -0.2726000    
 H    3.095300       3.067700     -0.7212000    


%chk=000031036-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000031036

0 1
S -4.481696 0.570938 0.041360
O -5.389978 -0.676707 0.567632
O -4.518844 2.056489 0.710735
N 1.272901 -1.363225 -0.043049
N -4.919996 0.797267 -1.739827
N 2.598236 0.625521 0.065282
N 5.052992 0.477624 0.063700
N 3.946710 2.535999 0.173193
C -2.702376 0.003802 0.000631
C -0.039300 -0.844840 -0.024275
C -2.443944 -1.376425 -0.056248
C -1.684557 0.968974 0.055097
C -1.103723 -1.795402 -0.066929
C -0.341709 0.545758 0.044046
C 2.520434 -0.732296 -0.007830
C 3.694106 -1.548646 -0.049511
C 4.929765 -0.880384 -0.010405
C 3.862864 1.167651 0.098208
H -3.268328 -2.095946 -0.066159
H -1.936935 2.031662 0.129682
H -0.877867 -2.868397 -0.105743
H 0.482969 1.257058 0.088609
H 1.327954 -2.382737 -0.092023
H 3.641555 -2.639379 -0.108933
H -5.711120 0.164443 -1.947147
H -5.153212 1.794820 -1.880270
H 5.869840 -1.441797 -0.038926
H 4.867063 2.966559 0.202938
H 3.098497 3.094116 0.207562


