%chk=000047830.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047830

0 1
 O    3.765500      -1.087900     -0.5126000    
 O    9.450300      0.9571000      0.3739000    
 O    8.518900      0.4297000      -1.629000    
 N   -1.432900     -0.2192000       1.261700    
 N   -5.017000      0.5428000     -0.7735000    
 C   -2.648400      3.9299998E-02  0.5715000    
 C   -3.020700       1.358300      0.2936000    
 C   -3.461400      -1.027800      0.1763000    
 C   -4.230300       1.567000     -0.3906000    
 C   -4.653600     -0.7259000     -0.5034000    
 C  -0.1232000     -0.4384000      0.8150000    
 C   -2.222900       2.449800      0.6789000    
 C   -3.111600      -2.363100      0.4423000    
 C   -4.606500       2.877900     -0.6703000    
 C   -5.467300      -1.784000     -0.8995000    
 C   0.9070000     -0.6730000       1.732800    
 C   0.1680000     -0.4239000     -0.5539000    
 C    6.046700     -0.2906000     -0.4692000    
 C   -2.621700       3.750900      0.3872000    
 C   -3.942600      -3.402800      3.5599999E-02
 C    2.493600     -0.8744000     -7.8199998E-02
 C    4.824400     -0.6799000      0.3524000    
 C   -3.816000       3.964900     -0.2888000    
 C   -5.122800      -3.112200     -0.6367000    
 C    2.211000     -0.8901000       1.287800    
 C    1.472100     -0.6411000     -0.9990000    
 C    7.210300      0.1746000      0.4082000    
 C    8.431300      0.5219000     -0.4125000    
 H   -1.553400     -0.2496000       2.269900    
 H   -1.285600       2.318400       1.213100    
 H   -2.198500      -2.625600      0.9701000    
 H   -5.538100       3.071900      -1.199100    
 H   -6.397400      -1.582200      -1.427800    
 H    5.771500      0.4980000      -1.181500    
 H    6.353400      -1.144800      -1.086500    
 H   0.7004000     -0.6943000       2.800100    
 H  -0.6074000     -0.2447000      -1.294100    
 H   -2.004500       4.592200      0.6868000    
 H   -3.671000      -4.433100      0.2433000    
 H    4.537900      0.1945000      0.9514000    
 H    5.074300      -1.510900       1.022400    
 H   -4.136700       4.976200     -0.5212000    
 H   -5.778700      -3.915900     -0.9583000    
 H    2.970500      -1.096200       2.036000    
 H    1.686300     -0.6277000      -2.064200    
 H    7.487200     -0.6205000       1.109000    
 H    6.914000       1.064400      0.9743000    
 H    10.24690       1.183000     -0.1521000    


%chk=000047830-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047830

0 1
O 3.870809 0.226079 -0.564147
O 9.921287 0.176581 0.538200
O 8.923152 0.887357 -1.435256
N -1.473748 -0.832633 1.007793
N -5.253721 0.478481 -0.590120
C -2.679222 -0.372884 0.443911
C -2.923391 1.011545 0.146995
C -3.739512 -1.321447 0.233218
C -4.227902 1.370428 -0.404865
C -5.022263 -0.830564 -0.256461
C -0.135471 -0.527223 0.626212
C -1.987189 2.068254 0.424918
C -3.589771 -2.734392 0.460298
C -4.488191 2.747183 -0.737856
C -6.106150 -1.762970 -0.423899
C 0.916051 -0.791941 1.538650
C 0.189049 -0.023261 -0.665060
C 6.269914 0.325042 -0.417208
C -2.285207 3.392710 0.112914
C -4.658897 -3.610449 0.278807
C 2.572970 -0.050029 -0.098858
C 4.994971 -0.047055 0.343376
C -3.540568 3.735642 -0.494384
C -5.936149 -3.117257 -0.152954
C 2.264383 -0.566805 1.182924
C 1.526203 0.220155 -1.016029
C 7.521980 0.069246 0.442287
C 8.806949 0.428621 -0.279560
H -1.567395 -1.623327 1.648114
H -1.029451 1.830391 0.894151
H -2.612740 -3.145060 0.741743
H -5.467585 2.972419 -1.170900
H -7.058062 -1.355400 -0.777847
H 6.223091 1.387125 -0.715510
H 6.322969 -0.261286 -1.351366
H 0.681000 -1.169125 2.541393
H -0.605629 0.169556 -1.391666
H -1.558949 4.181359 0.337893
H -4.521786 -4.684116 0.447803
H 4.887385 0.560407 1.267716
H 4.996681 -1.121996 0.625677
H -3.753574 4.780127 -0.747560
H -6.769184 -3.816219 -0.286111
H 3.049373 -0.786648 1.912090
H 1.784594 0.608150 -2.005942
H 7.595085 -0.993153 0.748184
H 7.493923 0.650818 1.385018
H 10.751184 0.420561 0.044874


