%chk=000046084.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046084

2 1
 O  -0.3834000      0.2541000     -0.2977000    
 N   -3.069700     -0.3476000      0.3660000    
 N    3.241300     -0.5999000     -5.5399999E-02
 C   -2.652800       1.001700     -9.0300001E-02
 C   -1.195300       1.275200      0.2662000    
 C    1.797500     -0.7234000     -0.5207000    
 C   -4.552200     -0.5946000      5.4600000E-02
 C    3.807700      0.7380000     -0.5080000    
 C   -2.247100      -1.438200     -0.3340000    
 C   -2.869000     -0.4968000       1.880400    
 C   0.9737000      0.3850000      0.1044000    
 C    3.293800     -0.6853000       1.463300    
 C    4.065900      -1.729300     -0.6559000    
 C  -0.6889000       2.637900     -0.1880000    
 C   -4.764200     -0.5314000      -1.442100    
 C    5.242700      0.8547000     -4.2700000E-02
 H   -2.754800       1.053800      -1.178700    
 H   -3.316800       1.744900      0.3666000    
 H   -1.086300       1.265500       1.356900    
 H    1.781200     -0.6683000      -1.615900    
 H    1.420300      -1.710600     -0.2274000    
 H   -5.134600      0.1736000      0.5752000    
 H   -4.824300      -1.579700      0.4503000    
 H    3.249900       1.555900     -4.7699999E-02
 H    3.727900      0.7976000      -1.598800    
 H    1.340700       1.341600     -0.2582000    
 H    1.002900      0.3619000       1.196800    
 H   -1.344800      -1.662500      0.2415000    
 H   -2.838200      -2.361500     -0.3327000    
 H   -2.031400      -1.149400      -1.366900    
 H   -1.803400     -0.5372000       2.118400    
 H   -3.356100      0.3475000       2.376700    
 H   -3.334400      -1.437200       2.192700    
 H    2.615400      -1.480000       1.790400    
 H    4.308200     -0.9492000       1.777900    
 H    3.012000      0.2748000       1.904600    
 H    4.142100      -1.571600      -1.735800    
 H    5.053600      -1.768500     -0.1906000    
 H    3.546100      -2.671200     -0.4523000    
 H  -0.4569000       2.643100      -1.258500    
 H   0.2092000       2.949100      0.3556000    
 H   -1.442400       3.409800      3.4000000E-03
 H   -5.808500     -0.7914000      -1.653600    
 H   -4.623900      0.4724000      -1.852000    
 H   -4.156900      -1.238700      -2.011600    
 H    5.621900       1.841600     -0.3355000    
 H    5.362600      0.7989000       1.042000    
 H    5.911200      0.1317000     -0.5170000    


%chk=000046084-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046084

2 1
O -0.242112 0.283763 -0.018294
N -3.188559 -0.546635 0.180054
N 3.473375 -0.541584 0.177096
C -2.616933 0.839433 -0.207835
C -1.272858 1.274365 0.410690
C 1.952807 -0.597479 -0.094252
C -4.734602 -0.548742 -0.075073
C 4.103415 0.677592 -0.570465
C -2.529577 -1.654638 -0.642673
C -2.972654 -0.834581 1.663262
C 1.131077 0.607438 0.405337
C 3.749949 -0.456087 1.678852
C 4.070518 -1.848407 -0.359081
C -0.967130 2.707401 -0.068458
C -5.171215 -0.210460 -1.502770
C 5.630241 0.774553 -0.491910
H -2.538290 0.851807 -1.306818
H -3.376402 1.579823 0.096877
H -1.322755 1.263452 1.520178
H 1.824541 -0.693915 -1.185909
H 1.579922 -1.519323 0.384336
H -5.154313 0.171976 0.648919
H -5.073907 -1.560506 0.208049
H 3.642807 1.576164 -0.127265
H 3.765896 0.587923 -1.618306
H 1.460364 1.550532 -0.067478
H 1.175294 0.717836 1.508656
H -1.445922 -1.608217 -0.472998
H -2.942473 -2.623720 -0.322277
H -2.745346 -1.491887 -1.707909
H -1.896529 -0.947788 1.856180
H -3.387683 -0.010319 2.263472
H -3.492815 -1.770302 1.919269
H 3.187886 -1.252076 2.191534
H 4.824885 -0.599006 1.856451
H 3.446914 0.530376 2.059257
H 3.911955 -1.898987 -1.447115
H 5.145615 -1.876415 -0.137683
H 3.573364 -2.696995 0.135555
H -0.820498 2.741920 -1.162229
H -0.070973 3.120177 0.423613
H -1.798912 3.386856 0.189514
H -6.275198 -0.241804 -1.522478
H -4.881608 0.804185 -1.822600
H -4.825088 -0.941905 -2.251476
H 5.928204 1.696336 -1.022660
H 6.007880 0.871808 0.539505
H 6.148943 -0.057136 -0.994743


