%chk=000046948.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046948

1 1
 O    2.517300      0.7764000      0.3695000    
 O    2.828700      -1.355300     -0.4751000    
 N   -3.007800     -0.1265000      0.2748000    
 N    4.692600     -3.4299999E-02 -3.8400002E-02
 C   -3.338500      -1.079700     -0.8702000    
 C   -3.807100       1.158600      6.8899997E-02
 C   -1.498200      0.1263000      0.2848000    
 C   -3.413300     -0.7288000       1.617100    
 C  -0.9388000      0.6630000     -0.8260000    
 C   -2.576400      -2.372700     -0.6779000    
 C   -5.283400      0.8283000      4.2199999E-02
 C  -0.8433000     -0.2144000       1.423000    
 C   0.4378000      0.8861000     -0.7975000    
 C   -1.704500       1.021900      -2.057400    
 C   0.5333000      8.7000001E-03   1.451500    
 C    1.173900      0.5588000      0.3413000    
 C    3.318900     -0.2968000     -8.2900003E-02
 C    5.645400      -1.045700     -0.4731000    
 C    5.263600       1.226100      0.4252000    
 H   -4.395000      -1.353500     -0.7810000    
 H   -3.211200     -0.6979000      -1.874000    
 H   -3.602400       1.783900      0.9490000    
 H   -3.533100       1.775100     -0.7756000    
 H   -3.346300      3.0999999E-02   2.404100    
 H   -4.445200      -1.084800       1.553100    
 H   -2.836300      -1.627300       1.855300    
 H   -2.824100      -3.046400      -1.507800    
 H   -1.489800      -2.256400     -0.7040000    
 H   -2.856700      -2.916200      0.2278000    
 H   -5.833500       1.777300     -8.6000003E-03
 H   -5.592500      0.2802000     -0.8513000    
 H   -5.670700      0.3348000      0.9344000    
 H   -1.243500     -0.6111000       2.343700    
 H   0.9427000       1.314100      -1.660400    
 H   -1.411900       2.045000      -2.334300    
 H   -1.342600      0.3739000      -2.867800    
 H   -2.777000       1.032500      -2.168500    
 H    1.101600     -0.2406000       2.343800    
 H    5.143400      -1.958500     -0.8035000    
 H    6.308700      -1.287000      0.3626000    
 H    6.232900     -0.6423000      -1.302900    
 H    5.921300       1.020400       1.274700    
 H    4.496800       1.938100      0.7365000    
 H    5.845900       1.666500     -0.3894000    


%chk=000046948-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046948

1 1
O 2.631002 0.185734 0.506247
O 3.189988 0.459552 -1.795188
N -3.124229 -0.156130 0.349816
N 4.840558 0.378629 -0.126732
C -3.724588 -1.259923 -0.576163
C -3.641787 1.264780 -0.063373
C -1.585213 -0.109505 0.288450
C -3.639851 -0.446382 1.761227
C -0.871123 -0.034121 -0.949407
C -3.119432 -2.649357 -0.354439
C -5.163725 1.432085 -0.129351
C -0.878362 -0.070283 1.515251
C 0.544014 0.067804 -0.891037
C -1.443714 -0.090997 -2.364761
C 0.520481 0.030757 1.550637
C 1.243064 0.099170 0.338837
C 3.559199 0.353821 -0.599274
C 5.939065 0.558939 -1.099283
C 5.236396 0.250101 1.288703
H -4.807338 -1.266087 -0.370224
H -3.578697 -0.923636 -1.609986
H -3.192640 1.950202 0.675404
H -3.184140 1.481106 -1.039078
H -3.422354 0.403099 2.423601
H -4.727628 -0.590214 1.705671
H -3.171073 -1.361223 2.146204
H -3.571450 -3.339356 -1.088802
H -2.028500 -2.660355 -0.510992
H -3.337626 -3.057616 0.646345
H -5.364502 2.478186 -0.422414
H -5.636992 0.792663 -0.892611
H -5.665546 1.272937 0.839067
H -1.391098 -0.117002 2.476294
H 1.113380 0.130674 -1.819375
H -0.673273 0.236265 -3.080093
H -1.719572 -1.123469 -2.652142
H -2.322522 0.554025 -2.537091
H 1.056710 0.059334 2.502501
H 5.520055 0.656066 -2.110766
H 6.619299 -0.311628 -1.068093
H 6.514919 1.469845 -0.853819
H 5.924540 -0.607272 1.406457
H 4.355463 0.092918 1.921780
H 5.760544 1.166663 1.617703


