%chk=000046975.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046975

1 1
 O    1.873500     -5.0700001E-02  0.7779000    
 O    2.221000      0.5596000      -1.426800    
 N   -3.640900      0.1711000     -0.1634000    
 N    4.063200      0.2136000     -4.9800001E-02
 C   -2.133500      0.1053000      9.3900003E-02
 C   -3.909500       1.217100      -1.241600    
 C   -4.345600      0.5404000       1.139100    
 C   -4.203200      -1.164500     -0.6455000    
 C   -1.525200      -1.085200     -0.1253000    
 C   -1.533800       1.243500      0.5180000    
 C  -0.1512000      -1.144600      0.1074000    
 C   0.5317000     -9.8999999E-03  0.5455000    
 C  -0.1596000       1.184100      0.7510000    
 C   0.5728000      -2.431000     -0.1175000    
 C    2.693100      0.2668000     -0.3288000    
 C    5.034400      0.5159000      -1.091600    
 C    4.612800     -0.1314000       1.257300    
 H   -3.326300      0.9609000      -2.132000    
 H   -4.979000       1.197200      -1.474800    
 H   -3.645700       2.211700     -0.8719000    
 H   -4.064200       1.552700       1.441600    
 H   -5.425400      0.5089000      0.9615000    
 H   -4.069500     -0.1898000       1.906500    
 H   -4.064800      -1.924800      0.1304000    
 H   -5.279300      -1.033100     -0.8078000    
 H   -3.743300      -1.434400      -1.601900    
 H   -2.005500      -1.991600     -0.4657000    
 H   -2.047700       2.182000      0.6858000    
 H   0.3659000       2.071600       1.093200    
 H    1.170900      -2.373300      -1.032400    
 H    1.231200      -2.659300      0.7275000    
 H  -0.1178000      -3.275200     -0.2184000    
 H    4.547800      0.7631000      -2.038400    
 H    5.676100     -0.3576000      -1.238800    
 H    5.641500       1.367200     -0.7707000    
 H    5.249800      -1.013900       1.146700    
 H    3.833200     -0.3484000       1.989900    
 H    5.212800      0.7095000       1.617200    


%chk=000046975-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046975

1 1
O 1.934272 0.186441 0.712868
O 2.394017 0.046432 -1.607803
N -3.741504 0.156228 -0.120319
N 4.135593 0.114082 -0.020143
C -2.224109 0.119544 0.092195
C -4.088921 1.274246 -1.115581
C -4.445363 0.418312 1.219323
C -4.291849 -1.152543 -0.685066
C -1.472265 -1.028420 -0.226930
C -1.602029 1.275043 0.615333
C -0.065069 -1.049720 -0.051201
C 0.551357 0.129030 0.451383
C -0.206484 1.269318 0.791702
C 0.733320 -2.289579 -0.380568
C 2.835651 0.103183 -0.435614
C 5.200732 0.080759 -1.043809
C 4.572784 0.190066 1.386872
H -3.560357 1.076372 -2.059505
H -5.178548 1.283176 -1.275818
H -3.761300 2.240006 -0.708443
H -4.108803 1.380740 1.626908
H -5.533648 0.441459 1.052159
H -4.178600 -0.388886 1.917072
H -4.083008 -1.972878 0.016245
H -5.379745 -1.039713 -0.807032
H -3.830656 -1.354802 -1.662260
H -1.938986 -1.936390 -0.616430
H -2.161147 2.178117 0.880236
H 0.310458 2.148442 1.185669
H 1.245889 -2.165059 -1.351738
H 1.516040 -2.470498 0.377070
H 0.090659 -3.183677 -0.435726
H 4.744792 0.036989 -2.043341
H 5.841688 -0.807453 -0.895836
H 5.827438 0.988311 -0.969813
H 5.232956 -0.665936 1.619093
H 3.705635 0.168567 2.058166
H 5.139809 1.124194 1.557982


