%chk=000046024.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046024

1 1
 O    2.990700     -0.4232000      0.9823000    
 O    3.430200     -0.5933000      -1.294500    
 N   -2.474300     -0.1429000     -0.2032000    
 N    5.157600     -0.6158000      0.2540000    
 C  -0.9792000     -0.2025000      0.1192000    
 C   -3.111600      -1.530200     -0.2449000    
 C  -0.2969000      0.9662000      0.1774000    
 C   -2.655400      0.5048000      -1.573000    
 C   -3.178200      0.6704000      0.8795000    
 C  -0.9140000       2.306800     -5.3199999E-02
 C  -0.4614000      -1.439900      0.3221000    
 C    1.064300      0.8909000      0.4730000    
 C  -0.3080000       3.030100      -1.269600    
 C  -0.8321000       3.211900       1.189500    
 C   -4.575400      -1.487500     -0.5369000    
 C   0.8998000      -1.515100      0.6176000    
 C    1.662600     -0.3497000      0.6931000    
 C   -5.513600      -1.984900      0.2763000    
 C    3.836200     -0.5489000     -0.1370000    
 C    6.258600     -0.7473000     -0.6718000    
 H   -2.625200      -2.113000      -1.037900    
 H   -2.953700      -2.007200      0.7315000    
 H   -1.971900       2.299400     -0.2751000    
 H   -3.002300     -0.2513000      -2.286900    
 H   -3.401900       1.303100      -1.544200    
 H   -1.709600      0.8408000      -1.994800    
 H   -3.804100       1.456200      0.4481000    
 H   -3.828100      1.1700000E-02   1.465800    
 H   -2.473500       1.065600       1.610700    
 H  -0.9771000      -2.387700      0.2765000    
 H    1.673900       1.788700      0.5365000    
 H   0.7307000       3.326500      -1.084200    
 H  -0.8701000       3.945000      -1.489100    
 H  -0.3102000       2.411900      -2.171800    
 H   -1.229300       2.728600       2.086600    
 H   -1.399800       4.135300       1.027700    
 H   0.2016000       3.502600       1.408600    
 H   -4.909100      -1.060700      -1.478600    
 H    1.361400      -2.484200      0.7876000    
 H   -6.561200      -1.938300     -6.0000003E-04
 H   -5.259000      -2.443000       1.225600    
 H    5.367700     -0.5696000       1.246300    
 H    6.922600      0.1098000     -0.5357000    
 H    5.908100     -0.7844000      -1.705800    
 H    6.799500      -1.665400     -0.4301000    


%chk=000046024-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046024

1 1
O 2.975651 -1.064125 0.136990
O 3.884819 1.152036 -0.019919
N -2.713964 -0.181206 -0.197968
N 5.215803 -0.775158 0.212770
C -1.178307 -0.327164 -0.119987
C -3.444774 -1.574972 -0.116489
C -0.310717 0.809522 -0.181296
C -3.117538 0.442886 -1.541801
C -3.220443 0.642272 0.993792
C -0.687124 2.303530 -0.326174
C -0.638499 -1.630758 0.029506
C 1.086088 0.567174 -0.096144
C -0.102118 2.904817 -1.635066
C -0.224588 3.119679 0.913818
C -4.945854 -1.496198 -0.250115
C 0.744812 -1.840985 0.112192
C 1.616484 -0.732157 0.046627
C -5.792998 -1.824138 0.758039
C 4.048603 -0.083108 0.097947
C 6.526685 -0.109357 0.212222
H -3.018616 -2.180496 -0.933853
H -3.164275 -2.011422 0.854873
H -1.781357 2.435197 -0.389339
H -2.930000 -0.299045 -2.332598
H -4.183630 0.710350 -1.509781
H -2.516262 1.335555 -1.738282
H -4.317168 0.705178 0.940702
H -2.913273 0.125722 1.915399
H -2.779258 1.643776 0.972918
H -1.267103 -2.518426 0.088580
H 1.778550 1.407988 -0.139533
H 1.001119 2.895167 -1.625880
H -0.425397 3.955323 -1.744357
H -0.430625 2.346440 -2.531512
H -0.651291 2.722878 1.853686
H -0.538893 4.173453 0.809163
H 0.873879 3.108436 1.017316
H -5.356094 -1.265439 -1.241312
H 1.155159 -2.847399 0.226313
H -6.876960 -1.840521 0.604811
H -5.434826 -2.105359 1.756470
H 5.158123 -1.790964 0.300409
H 7.064093 -0.303162 1.156981
H 6.367830 0.974883 0.109937
H 7.143556 -0.460405 -0.633455


