%chk=000094068.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000094068

0 1
 S  -0.9688000      -1.245900      2.5900001E-02
 N   -2.359900       1.040800      0.1426000    
 N    4.949200       3.976900      0.1480000    
 N    7.397600      0.3239000     -1.8900000E-02
 C   -3.348600      2.0900000E-02  8.3400004E-02
 C   -4.776700      0.1170000      7.2300002E-02
 C   -2.757400      -1.274200      2.6799999E-02
 C   -1.056000      0.5225000      0.1033000    
 C   -2.680600       2.451500      0.2538000    
 C   -5.520700      -1.103800      2.3000000E-02
 C   -3.492700      -2.444600     -2.4000000E-02
 C   -4.874400      -2.349500     -2.1700000E-02
 C   -5.556700       1.305100      9.9200003E-02
 C   -6.925800      -1.095000      1.4500000E-02
 C   -3.028100       3.049500      -1.093900    
 C   0.1090000       1.192400      0.1138000    
 C   -6.956100       1.295400      8.9000002E-02
 C   -7.641400      9.4899997E-02  4.8500001E-02
 C    1.395000      0.5394000      6.9300003E-02
 C    2.554200       1.220000      8.0399998E-02
 C    3.902300      0.6255000      3.8199998E-02
 C    4.065400     -0.8547000     -2.0400001E-02
 C    4.120300      -1.465900      -1.253600    
 C    4.155400      -1.557900       1.160500    
 C    5.031200       1.386800      5.2900001E-02
 C    4.272800      -2.851300      -1.308600    
 C    4.308000      -2.943300       1.105300    
 C    4.366700      -3.590000     -0.1292000    
 C    4.978900       2.817200      0.1063000    
 C    6.337900      0.7964000      1.3300000E-02
 H   -3.440800       2.626700       1.019600    
 H   -1.825900       3.012900      0.6497000    
 H   -3.013500      -3.417400     -6.4099997E-02
 H   -5.452600      -3.271600     -6.0199998E-02
 H   -5.132300       2.295400      0.1313000    
 H   -7.485100      -2.028900     -2.1000000E-02
 H   -3.778900       2.479100      -1.646600    
 H   -3.391200       4.074900     -0.9727000    
 H   -2.136500       3.088300      -1.730600    
 H   0.1192000       2.277500      0.1491000    
 H   -7.503500       2.233400      0.1131000    
 H   -8.726700      8.1799999E-02  4.0700000E-02
 H    1.459300     -0.5396000      2.6500000E-02
 H    2.497500       2.305400      0.1243000    
 H    4.047100     -0.9001000      -2.177900    
 H    4.109600      -1.064100       2.126900    
 H    4.318100      -3.354900      -2.269700    
 H    4.380700      -3.518700       2.023600    
 H    4.485200      -4.668800     -0.1720000    


%chk=000094068-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000094068

0 1
S -1.158899 -1.518716 0.084793
N -2.423815 0.821984 0.082631
N 4.609634 4.141901 0.547036
N 7.499033 0.785182 0.159247
C -3.472460 -0.143582 0.052320
C -4.904645 0.066770 -0.027019
C -2.971850 -1.462363 0.104233
C -1.120511 0.303030 0.051865
C -2.597525 2.280245 0.316652
C -5.750135 -1.117225 0.080096
C -3.797614 -2.609756 0.176855
C -5.178871 -2.427360 0.191204
C -5.561438 1.326652 -0.247435
C -7.176177 -0.971830 0.042955
C -2.570306 3.121403 -0.976868
C 0.063960 1.036237 0.025204
C -6.954401 1.428313 -0.294510
C -7.777001 0.274398 -0.128361
C 1.369254 0.461203 0.070852
C 2.544007 1.212000 0.036894
C 3.879243 0.676553 0.087702
C 4.115019 -0.797074 -0.018721
C 3.582232 -1.534630 -1.111951
C 4.880369 -1.484168 0.961316
C 4.982972 1.552955 0.235210
C 3.812532 -2.922813 -1.222077
C 5.099692 -2.874052 0.855978
C 4.568415 -3.598570 -0.236031
C 4.788153 2.964578 0.404245
C 6.346521 1.115123 0.193083
H -3.533512 2.425419 0.877236
H -1.783751 2.598446 0.992111
H -3.356218 -3.608880 0.232079
H -5.848052 -3.290713 0.267529
H -4.984384 2.234053 -0.421304
H -7.790913 -1.874240 0.139623
H -3.374063 2.828119 -1.673833
H -2.696154 4.190991 -0.730535
H -1.611084 3.003514 -1.508696
H 0.001314 2.127225 -0.054521
H -7.417076 2.404866 -0.472767
H -8.867274 0.368362 -0.156555
H 1.454729 -0.631820 0.151925
H 2.452997 2.306660 0.007881
H 3.016866 -1.009567 -1.889672
H 5.294823 -0.929755 1.809950
H 3.409246 -3.473486 -2.079044
H 5.689410 -3.388156 1.622480
H 4.747411 -4.676126 -0.321287


