%chk=000005046.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000005046

0 1
 O    4.264600     -0.5092000      0.3243000    
 O   -4.184800      -1.752800      -1.491000    
 O    2.942000      -1.051300       2.121900    
 N    2.808200      -2.204100      0.1131000    
 N   -3.852800      1.2400000E-02  1.8600000E-02
 N   -6.661700       3.686800       1.466400    
 C   0.4025000      -2.620900      0.1778000    
 C    1.776100      -3.145700      0.4813000    
 C   -2.141300      -1.651400     -0.3844000    
 C  -0.2828000      -1.889600       1.140800    
 C  -0.1704000      -2.872600      -1.063200    
 C   -1.559300      -1.403200      0.8588000    
 C   -1.446900      -2.386100      -1.345300    
 C   -3.471600      -1.142500     -0.6786000    
 C   -5.082100      0.7137000     -4.2399999E-02
 C    5.896400       1.233200      0.2485000    
 C    4.870100      0.5365000       1.092600    
 C   -5.255900       1.843600      0.7382000    
 C    3.302200      -1.238300      0.9645000    
 C   -6.082400      0.2521000     -0.8806000    
 C   -6.467200       2.533000      0.6789000    
 C    7.211000      0.7801000      0.2487000    
 C    5.523900       2.326000     -0.5264000    
 C   -7.293700      0.9414000     -0.9401000    
 C   -7.486000       2.081900     -0.1603000    
 C    8.165300       1.428100     -0.5358000    
 C    6.478000       2.973900      -1.311000    
 C    7.798700       2.524900      -1.315600    
 H    1.965300      -4.074200     -6.9499999E-02
 H    1.866700      -3.384900       1.547700    
 H   0.1553000      -1.699300       2.116500    
 H   0.3628000      -3.441300      -1.820000    
 H   -2.075300     -0.8707000       1.652300    
 H   -1.879800      -2.585800      -2.322200    
 H    3.182400      -2.246100     -0.8301000    
 H   -3.169100      0.4516000      0.6290000    
 H    5.340600      0.1125000       1.988500    
 H    4.101600       1.248100       1.419500    
 H   -4.460800       2.193900       1.392100    
 H   -6.011700     -0.6195000      -1.513600    
 H    7.507000     -7.4600004E-02  0.8506000    
 H    4.497700       2.682800     -0.5318000    
 H   -8.087900      0.5913000      -1.593200    
 H   -8.434200       2.610400     -0.2156000    
 H    9.193400       1.078100     -0.5399000    
 H    6.192600       3.827600      -1.918700    
 H    8.541500       3.029200      -1.926700    
 H   -7.540500       4.185700       1.424900    
 H   -5.924300       4.013600       2.076500    


%chk=000005046-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000005046

0 1
O 4.059012 1.153492 -0.508404
O -4.514993 -2.208878 -1.148395
O 3.579543 -0.363595 1.243674
N 2.793600 -0.679727 -0.948181
N -4.326766 -0.137445 -0.052080
N -7.483028 3.197584 1.558584
C 0.537873 -1.737866 -0.657988
C 2.053319 -1.921783 -0.675327
C -2.295834 -1.399189 -0.598363
C -0.063683 -0.859947 0.280209
C -0.294989 -2.453595 -1.552305
C -1.462156 -0.692815 0.311904
C -1.694830 -2.290762 -1.520887
C -3.802877 -1.297131 -0.623083
C -5.691454 0.233474 0.130558
C 6.373916 1.459512 0.374359
C 4.937722 1.933999 0.428555
C -5.928020 1.496429 0.733523
C 3.482440 -0.009608 0.036596
C -6.777528 -0.596001 -0.255147
C -7.251852 1.953834 0.964474
C 6.816034 0.410078 1.221793
C 7.294984 2.057506 -0.522840
C -8.088749 -0.128627 -0.016946
C -8.343242 1.120102 0.580605
C 8.155354 -0.034774 1.166193
C 8.635026 1.613565 -0.578952
C 9.067832 0.565531 0.266744
H 2.332815 -2.682983 -1.427344
H 2.405612 -2.276317 0.310337
H 0.569932 -0.324827 0.997103
H 0.154308 -3.145979 -2.274984
H -1.892940 -0.045503 1.086443
H -2.350839 -2.850338 -2.195292
H 2.758577 -0.256165 -1.876238
H -3.645561 0.562298 0.249012
H 4.514834 1.838954 1.443481
H 4.831380 2.966549 0.060210
H -5.079334 2.129854 1.028192
H -6.585591 -1.560221 -0.725156
H 6.100924 -0.058229 1.907506
H 6.960084 2.870241 -1.179420
H -8.934925 -0.760819 -0.309733
H -9.372924 1.456147 0.751442
H 8.488179 -0.845415 1.824019
H 9.339224 2.083481 -1.274675
H 10.107615 0.221516 0.226558
H -8.430849 3.521985 1.723020
H -6.713770 3.800709 1.832643


