%chk=000046608.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046608

1 1
 O   -2.417000      0.7753000     -0.7291000    
 O   -2.688200     -0.8092000      0.9507000    
 N    2.265000     -0.4209000     -0.9840000    
 N   -4.429500     -0.3013000     -0.4955000    
 C    1.147600      0.4346000     -0.3821000    
 C    3.000300      -1.239000      7.5599998E-02
 C    3.276900      0.4991000      -1.660900    
 C    1.653000      -1.390000      -1.991700    
 C    1.487800       1.351000      0.5557000    
 C  -0.1046000      0.1949000     -0.8463000    
 C    2.097900      -2.164700      0.8229000    
 C   0.4560000       2.119600       1.094000    
 C   -1.136600      0.9637000     -0.3079000    
 C    2.884400       1.577500       1.034600    
 C  -0.8562000       1.926000      0.6625000    
 C    1.928100      -2.132300       2.149200    
 C   -3.148700     -0.1799000      2.7999999E-03
 C   -5.416200      -1.204300      4.9600001E-02
 H    3.717600      -1.862500     -0.4775000    
 H    3.627400     -0.6272000      0.7170000    
 H    4.232900      0.4932000      -1.130500    
 H    3.484400      8.8000000E-02  -2.656100    
 H    2.865300       1.503200      -1.805800    
 H    1.256300     -0.8268000      -2.844900    
 H    2.467200      -2.016900      -2.376500    
 H   0.9121000      -2.053400      -1.536900    
 H  -0.4146000     -0.5144000      -1.599500    
 H    1.599000      -2.961700      0.2792000    
 H   0.6548000       2.871900       1.852800    
 H    3.665100       1.702200      0.2956000    
 H    2.909500       2.554200       1.542000    
 H    3.158400      0.8800000       1.829300    
 H   -1.655600       2.528000       1.086100    
 H    1.284700      -2.855300       2.638600    
 H    2.421700      -1.390800       2.767100    
 H   -4.693100      0.2758000      -1.288200    
 H   -5.722400      -1.892800     -0.7418000    
 H   -6.278700     -0.6144000      0.3690000    
 H   -5.017300      -1.766900      0.8968000    


%chk=000046608-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046608

1 1
O -2.579933 0.749610 0.283684
O -2.609828 -1.186915 -1.130761
N 2.097401 -0.588602 -0.885876
N -4.561434 -0.157633 -0.313524
C 1.143247 0.348416 -0.120859
C 3.175617 -1.234893 0.068652
C 2.799125 0.199105 -2.001667
C 1.375074 -1.750243 -1.579036
C 1.622061 1.449179 0.652725
C -0.234680 0.084819 -0.270752
C 2.588453 -2.175630 1.089904
C 0.617261 2.254942 1.262747
C -1.186375 0.916591 0.360445
C 3.061730 1.859808 0.955218
C -0.759004 2.013410 1.136333
C 2.477024 -1.867203 2.406011
C -3.218740 -0.309855 -0.469451
C -5.536012 -1.061409 -0.942716
H 3.870478 -1.758454 -0.613092
H 3.709729 -0.406550 0.547578
H 3.407213 1.002545 -1.571768
H 3.440259 -0.489134 -2.574596
H 2.027480 0.633046 -2.654263
H 0.718377 -1.362095 -2.370158
H 2.146867 -2.395095 -2.027123
H 0.788802 -2.322831 -0.849800
H -0.624006 -0.743467 -0.858177
H 2.299375 -3.176435 0.745112
H 0.943847 3.110371 1.863587
H 3.779010 1.740706 0.127218
H 3.083404 2.927539 1.228393
H 3.467862 1.309623 1.826399
H -1.497636 2.657926 1.619672
H 2.087438 -2.592406 3.127764
H 2.776343 -0.891197 2.806985
H -4.885214 0.619972 0.264505
H -6.194368 -0.506100 -1.633308
H -6.154553 -1.561824 -0.177464
H -4.986992 -1.826138 -1.512646


