%chk=000046957.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046957

1 1
 O    2.353400     -4.3000001E-03 -0.7978000    
 O    2.674000      0.3074000       1.472600    
 N   -3.172800      3.2900002E-02  0.1024000    
 N    4.533500      0.1565000      8.3600000E-02
 C   -3.747100       1.445200      1.1800000E-02
 C   -1.661900      5.9000002E-03 -0.1412000    
 C   -3.453700     -0.5058000       1.502300    
 C   -3.856500     -0.8263000     -0.9575000    
 C   -1.032000      -1.191800     -7.9599999E-02
 C   -5.242600       1.390200      0.2346000    
 C   -1.077700       1.202200     -0.4016000    
 C   0.3446000      -1.195900     -0.3046000    
 C   0.2989000       1.198100     -0.6267000    
 C   -1.721300      -2.484700      0.2113000    
 C    1.010100     -7.9999998E-04 -0.5781000    
 C    3.160000      0.1659000      0.3509000    
 C    5.491200      0.3210000       1.167900    
 C    5.099800     -1.5699999E-02  -1.250200    
 H   -3.286800       2.071000      0.7861000    
 H   -3.555400       1.849700     -0.9895000    
 H   -3.570100      0.3442000       2.185600    
 H   -4.378100      -1.090800       1.506300    
 H   -2.628300      -1.082600       1.922200    
 H   -3.221800      -1.606700      -1.375700    
 H   -4.777300      -1.259300     -0.5556000    
 H   -4.107200     -0.1822000      -1.809400    
 H   -5.639200       2.412200      0.2065000    
 H   -5.776300      0.8390000     -0.5449000    
 H   -5.528900      0.9791000       1.206300    
 H   -1.554600       2.170100     -0.4538000    
 H   0.9035000      -2.128000     -0.2686000    
 H   0.8128000       2.132000     -0.8393000    
 H   -1.241800      -2.942700       1.086300    
 H   -2.787700      -2.525400      0.4145000    
 H   -1.554400      -3.165400     -0.6336000    
 H    4.992400      0.4452000       2.132400    
 H    6.102400       1.205600      0.9668000    
 H    6.131100     -0.5652000       1.209800    
 H    5.705400      0.8634000      -1.489000    
 H    4.329600     -0.1324000      -2.014900    
 H    5.734300     -0.9068000      -1.248100    


%chk=000046957-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046957

1 1
O 2.424321 0.457394 -0.228439
O 3.146494 -1.702564 0.476102
N -3.325290 0.020273 0.093403
N 4.677441 -0.007507 -0.070256
C -3.955268 1.296366 -0.555349
C -1.779741 0.039643 0.010115
C -3.742102 -0.000603 1.570549
C -3.885289 -1.190987 -0.660209
C -0.988377 -1.073860 0.436559
C -5.487867 1.338328 -0.587129
C -1.147652 1.216573 -0.464111
C 0.424365 -0.949290 0.357577
C 0.249369 1.315764 -0.535011
C -1.460662 -2.438854 0.940546
C 1.047629 0.225913 -0.121945
C 3.430638 -0.538534 0.099626
C 5.846639 -0.871387 0.197812
C 4.971085 1.369957 -0.510138
H -3.572438 2.151775 0.023647
H -3.551721 1.343994 -1.579957
H -3.423442 0.947181 2.028889
H -4.832971 -0.116887 1.644534
H -3.246179 -0.832145 2.082762
H -3.445973 -2.112422 -0.268983
H -4.975752 -1.223691 -0.528778
H -3.629044 -1.081753 -1.724536
H -5.769198 2.316641 -1.016849
H -5.937234 0.570078 -1.236107
H -5.953773 1.289769 0.410645
H -1.711797 2.088244 -0.793176
H 1.051360 -1.786576 0.668529
H 0.727112 2.226910 -0.903643
H -0.678184 -2.878005 1.579615
H -2.387399 -2.440478 1.536326
H -1.602409 -3.142375 0.097320
H 5.502398 -1.875235 0.484001
H 6.452171 -0.445885 1.018734
H 6.475705 -0.945096 -0.707834
H 5.609796 1.870864 0.240521
H 4.043426 1.941283 -0.631029
H 5.513315 1.351184 -1.473834


