%chk=000046458.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046458

0 1
 O   -3.725800       1.210000      0.2292000    
 O    2.365100      0.7330000      -1.445900    
 N    1.454400      -1.807300     -0.5957000    
 C   0.4301000      -1.497100      0.4075000    
 C  -0.4996000      -2.718700      0.4886000    
 C  -0.3160000     -0.1969000      0.1464000    
 C   -1.710700      -2.416400       1.359400    
 C   -2.540200      -1.306900      0.7229000    
 C   -1.712700     -0.1101000      0.3248000    
 C   0.3901000      0.9707000     -0.1967000    
 C   -2.371500       1.108700      9.1899998E-02
 C  -0.2750000       2.178700     -0.4124000    
 C    1.843900      0.9823000     -0.3410000    
 C   -1.656300       2.246000     -0.2754000    
 C   0.8460000      -1.928800      -1.917400    
 C    2.157500      -3.035500     -0.2358000    
 C    2.759600       1.286900      0.8650000    
 C    4.092600      0.5642000      0.6971000    
 C    2.982700       2.792500       1.015500    
 C   -4.514100      0.9448000     -0.9279000    
 H   0.9119000      -1.367500       1.387400    
 H   5.1000002E-03  -3.576100      0.9486000    
 H  -0.8934000      -3.051300     -0.4764000    
 H   -1.381700      -2.115500       2.362200    
 H   -2.326900      -3.314900       1.479200    
 H   -3.318900      -1.014500       1.437100    
 H   -3.036100      -1.699300     -0.1731000    
 H   0.2739000       3.074900     -0.6906000    
 H   -2.169100       3.188200     -0.4484000    
 H   0.2085000      -1.084800      -2.198000    
 H   0.2859000      -2.854800      -2.082500    
 H    1.650700      -1.936100      -2.663900    
 H    3.063400      -3.115400     -0.8489000    
 H    1.588400      -3.955900     -0.4070000    
 H    2.501700      -3.013400      0.8046000    
 H    2.269700      0.9010000       1.766900    
 H    4.647500      0.9337000     -0.1724000    
 H    3.943200     -0.5120000      0.5631000    
 H    4.722700      0.7062000       1.581600    
 H    3.661400       3.006300       1.847600    
 H    3.409300       3.222500      0.1027000    
 H    2.038000       3.309100       1.212500    
 H   -4.351700       1.722200      -1.681200    
 H   -5.567500      0.9587000     -0.6349000    
 H   -4.282900     -3.6899999E-02  -1.351700    


%chk=000046458-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046458

0 1
O -3.885131 0.813992 -0.097296
O 2.357169 0.964271 -1.784978
N 1.560145 -1.778754 -0.429337
C 0.394764 -1.618783 0.486923
C -0.523753 -2.862331 0.620400
C -0.391266 -0.366686 0.077118
C -1.740393 -2.514331 1.500963
C -2.616663 -1.451055 0.807427
C -1.801577 -0.312132 0.207776
C 0.326173 0.722317 -0.499196
C -2.486525 0.846983 -0.262750
C -0.387188 1.839143 -0.985098
C 1.838703 0.744475 -0.645439
C -1.790793 1.918350 -0.864326
C 1.245682 -2.079650 -1.841002
C 2.638252 -2.630948 0.104127
C 2.680033 0.885174 0.644512
C 4.178919 0.651507 0.371039
C 2.444492 2.309137 1.231643
C -4.651251 1.967156 -0.573868
H 0.835955 -1.436974 1.492371
H 0.047925 -3.703457 1.055502
H -0.875083 -3.179535 -0.381242
H -1.384736 -2.130665 2.479085
H -2.343706 -3.417580 1.710020
H -3.360610 -1.032746 1.510463
H -3.214748 -1.925891 0.002382
H 0.168135 2.651045 -1.466344
H -2.318439 2.799102 -1.241262
H 0.420316 -1.436556 -2.186568
H 0.965769 -3.144647 -2.010365
H 2.128805 -1.841989 -2.460656
H 3.522741 -2.551796 -0.552564
H 2.361361 -3.710009 0.168380
H 2.925344 -2.288077 1.114786
H 2.312805 0.154189 1.390937
H 4.539266 1.361613 -0.393240
H 4.363530 -0.365122 -0.014755
H 4.769967 0.792171 1.295220
H 3.015545 2.429106 2.170784
H 2.790742 3.081194 0.519616
H 1.377138 2.491319 1.449507
H -4.351285 2.894965 -0.049000
H -5.700291 1.731608 -0.340996
H -4.533038 2.105395 -1.666098


