%chk=000047636.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047636

0 1
 O   -5.832900     -0.5780000      0.1331000    
 O   -3.339800       2.627400      0.3029000    
 O   -1.159900       2.427800      0.1379000    
 N  -2.1000000E-02  0.1375000     -0.1756000    
 N    2.673500      0.9267000     -0.1659000    
 N   -2.309900       1.920600      0.1608000    
 N   -4.926600      0.4673000      0.1818000    
 N   -5.203200      -1.799300     -3.5200000E-02
 C   0.8000000     -7.1300000E-02  -1.379100    
 C   0.7038000      0.2461000       1.103300    
 C    1.936100      0.9521000      -1.429400    
 C    1.844100       1.264500      0.9941000    
 C   -1.329600     -0.3593000     -0.1415000    
 C    3.868900      0.2333000     -1.2600000E-02
 C   -2.448800      0.5189000      2.3600001E-02
 C   -1.548000      -1.780200     -0.2745000    
 C   -3.717000     -9.0000004E-02  4.4000000E-02
 C    4.055200     -0.6888000       1.044300    
 C    4.949300      0.4212000     -0.9066000    
 C   -2.806100      -2.409400     -0.2568000    
 C   -3.892800      -1.530700     -9.3900003E-02
 C    5.254500      -1.384500       1.198100    
 C    6.148600     -0.2743000     -0.7526000    
 C    6.301300      -1.177500      0.2996000    
 H   0.1872000      3.4699999E-02  -2.282300    
 H    1.211600      -1.088100      -1.369100    
 H    1.080400     -0.7451000       1.378400    
 H   2.7700000E-02  0.5662000       1.905700    
 H    2.580600      0.7472000      -2.291200    
 H    1.521400       1.957100      -1.579000    
 H    1.431900       2.270200      0.8472000    
 H    2.421600       1.310100       1.924800    
 H  -0.6750000      -2.424900     -0.3921000    
 H    3.269400     -0.8867000       1.766900    
 H    4.860200       1.128500      -1.728600    
 H   -2.917200      -3.481400     -0.3592000    
 H    5.373700      -2.088000       2.016900    
 H    6.964800     -0.1110000      -1.450400    
 H    7.235200      -1.718700      0.4197000    


%chk=000047636-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000047636

0 1
O -5.857707 -0.655940 0.658045
O -2.992706 2.073091 1.859026
O -1.082745 2.332368 0.634299
N 0.015955 -0.159559 -0.242008
N 2.689220 0.969680 -0.320753
N -2.115113 1.627841 1.018014
N -4.792651 0.248014 1.132253
N -5.374559 -1.604664 -0.298054
C 0.941607 -0.486181 -1.355584
C 0.715588 0.250606 1.005182
C 1.959171 0.679231 -1.564366
C 1.735983 1.386608 0.725795
C -1.347697 -0.391832 -0.327334
C 3.891591 0.283815 -0.000623
C -2.343148 0.322378 0.422518
C -1.782162 -1.493692 -1.188190
C -3.695073 -0.184782 0.443022
C 4.265157 0.010683 1.351257
C 4.802650 -0.109289 -1.029481
C -3.085284 -1.944466 -1.249951
C -4.058711 -1.302298 -0.418336
C 5.489714 -0.622896 1.650707
C 6.017446 -0.749946 -0.717102
C 6.376961 -1.016572 0.624911
H 0.370969 -0.620124 -2.288346
H 1.506061 -1.416288 -1.134760
H 1.270002 -0.639348 1.373633
H -0.009058 0.545463 1.773534
H 2.642913 0.397855 -2.378302
H 1.406059 1.583988 -1.877520
H 1.185025 2.271907 0.372401
H 2.260166 1.666766 1.650924
H -1.018858 -2.033949 -1.753364
H 3.607819 0.285785 2.181154
H 4.585440 0.115518 -2.078548
H -3.370496 -2.792966 -1.876796
H 5.744500 -0.815405 2.699245
H 6.695211 -1.030089 -1.531668
H 7.323964 -1.511112 0.862665


