%chk=000022602.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022602

0 1
 O    5.471100     -0.5761000     -9.6799999E-02
 O    4.061500      -1.940500      0.8883000    
 N  -0.6956000     -0.8255000       1.295500    
 N   -1.908700      -3.105700      -1.093500    
 N   0.1735000       2.752400     -0.7071000    
 N    4.312900     -0.8670000      0.2890000    
 C  -0.4004000      0.3875000      0.6162000    
 C   -1.977700      -2.888100       1.374200    
 C   -2.013700      -1.360300       1.370100    
 C   0.9113000      0.6545000      0.2111000    
 C   -1.284300      -3.512700      0.1595000    
 C   -1.424800       1.304100      0.3590000    
 C    1.156600       1.866000     -0.4569000    
 C   -1.088200       2.490300     -0.3147000    
 C    1.960300     -0.2488000      0.4565000    
 C   -2.751800       1.061700      0.7549000    
 C    2.460500       2.137700     -0.8627000    
 C    3.255000      4.6500001E-02  4.0399998E-02
 C   -2.103800       3.406900     -0.5738000    
 C    3.505300       1.242400     -0.6205000    
 C   -3.295500      -3.571100      -1.153700    
 C   -1.151700      -3.617700      -2.237300    
 C   -3.748500       1.994300      0.4839000    
 C   -3.423500       3.169200     -0.1818000    
 H   -2.992200      -3.283500       1.501200    
 H   -1.427800      -3.219800       2.266200    
 H   -2.481300      -1.099300       2.326700    
 H   -2.627000      -1.166900      0.4862000    
 H   -1.291600      -4.605600      0.2681000    
 H  -0.2294000      -3.210600      0.1639000    
 H   4.3299999E-02  -1.294500       1.802400    
 H    1.776000      -1.193400      0.9581000    
 H   -3.145100      0.3722000       1.472500    
 H    2.681600       3.068300      -1.382400    
 H   -1.873800       4.336400      -1.091600    
 H    4.499800       1.515800     -0.9638000    
 H   -3.934800      -3.058400     -0.4290000    
 H   -3.378800      -4.652900     -0.9977000    
 H   -3.730400      -3.340500      -2.133700    
 H   -1.117100      -4.713100      -2.253600    
 H  -0.1234000      -3.239400      -2.218300    
 H   -1.593600      -3.271300      -3.178200    
 H   -4.764200       1.834000      0.8342000    
 H   -4.191400       3.909300     -0.3873000    


%chk=000022602-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000022602

0 1
O 5.529027 -0.629284 0.156883
O 4.016005 -1.995531 1.189825
N -0.776922 -0.772197 1.424801
N -2.158212 -3.227207 -1.054271
N 0.222323 2.716202 -0.879344
N 4.324398 -0.916736 0.535109
C -0.494971 0.382111 0.720633
C -1.713869 -3.068648 1.417514
C -2.030876 -1.558743 1.473902
C 0.879322 0.630483 0.313594
C -1.191653 -3.515061 0.030997
C -1.487296 1.373080 0.374389
C 1.171170 1.826697 -0.472911
C -1.071406 2.495505 -0.461363
C 1.949749 -0.259667 0.614504
C -2.842504 1.360190 0.856912
C 2.535773 2.081797 -0.868031
C 3.252159 0.033436 0.202493
C -2.049413 3.470656 -0.856503
C 3.567874 1.216511 -0.540617
C -3.319667 -4.140980 -1.056706
C -1.516434 -3.151765 -2.384789
C -3.757814 2.342816 0.481011
C -3.365303 3.395933 -0.406452
H -2.635721 -3.622816 1.676019
H -0.968150 -3.340263 2.193739
H -2.602769 -1.331542 2.396253
H -2.648367 -1.311313 0.593185
H -0.920712 -4.600518 0.075882
H -0.258019 -2.966360 -0.198282
H 0.032624 -1.278328 1.789855
H 1.818645 -1.198598 1.163111
H -3.163048 0.594059 1.564605
H 2.712489 2.994727 -1.443803
H -1.701007 4.281243 -1.503353
H 4.603759 1.400059 -0.834947
H -3.852338 -4.096670 -0.090854
H -3.035266 -5.207256 -1.245241
H -4.029913 -3.831281 -1.843489
H -1.071053 -4.122054 -2.718768
H -0.715589 -2.391771 -2.370825
H -2.263390 -2.843753 -3.138005
H -4.779093 2.315380 0.875436
H -4.095940 4.154256 -0.708399


