%chk=000045903.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045903

0 1
 O   -4.777000      -1.371500      0.5174000    
 N    1.568400     -0.1637000      0.3770000    
 N   0.9816000     -0.3422000      -1.923200    
 C  -0.8040000     -0.5271000     -0.3532000    
 C   -1.714000      0.5390000     -0.2656000    
 C   0.6103000     -0.3267000     -0.6558000    
 C    2.953000      3.3199999E-02  0.1103000    
 C    1.188000     -0.2834000       1.787300    
 C   -3.071100      0.2679000      3.0400001E-02
 C    3.809300      -1.055200      4.8000002E-03
 C   -1.226000      -1.841600     -0.1520000    
 C   -3.478300      -1.061300      0.2299000    
 C   -1.306800       1.868200     -0.4650000    
 C   -2.560600      -2.108200      0.1390000    
 C    3.428000       1.329900     -4.1900001E-02
 C   -3.981100       1.334000      0.1180000    
 C   0.8928000       1.077800       2.393900    
 C    5.163000     -0.8440000     -0.2569000    
 C   -2.224500       2.915000     -0.3742000    
 C    3.315700      -2.456200      0.1663000    
 C   -3.559100       2.648500     -8.3200000E-02
 C    4.781700       1.541300     -0.3037000    
 C    5.649200      0.4544000     -0.4113000    
 C   -5.638300      -1.628100     -0.5880000    
 H   0.3273000     -0.9435000       1.929800    
 H    1.997900     -0.7499000       2.362800    
 H  -0.5228000      -2.668200     -0.2192000    
 H  -0.2747000       2.121100     -0.6958000    
 H   -2.880200      -3.135100      0.2952000    
 H    2.760500       2.184000      3.3900000E-02
 H   -5.030200       1.164800      0.3495000    
 H    1.770100       1.730900       2.362900    
 H   7.6700002E-02   1.590100       1.883200    
 H   0.6057000      0.9625000       3.444300    
 H    5.853000      -1.679100     -0.3430000    
 H   -1.896800       3.938700     -0.5304000    
 H    4.100400      -3.188500     -5.4299999E-02
 H    2.985100      -2.634000       1.194100    
 H    2.489600      -2.661800     -0.5218000    
 H   -4.272600       3.464300     -1.1200000E-02
 H    5.160000       2.552100     -0.4253000    
 H    6.703100      0.6191000     -0.6153000    
 H    1.990600     -0.2081000      -2.011700    
 H   -6.650700      -1.782700     -0.2047000    
 H   -5.322300      -2.535000      -1.113300    
 H   -5.653900     -0.7818000      -1.281900    


%chk=000045903-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000045903

0 1
O -5.013076 -0.982788 -0.036629
N 1.460255 -0.017485 0.279623
N 1.106381 -0.588194 -2.064664
C -0.818460 -0.511874 -0.610878
C -1.663430 0.632008 -0.354108
C 0.664560 -0.371432 -0.840840
C 2.894272 0.110481 0.091763
C 0.981105 -0.079074 1.687646
C -3.085619 0.441582 -0.160466
C 3.724439 -1.050958 0.077312
C -1.400056 -1.777559 -0.713152
C -3.628708 -0.893902 -0.243632
C -1.150188 1.971701 -0.319941
C -2.799418 -1.985124 -0.527357
C 3.458985 1.398564 -0.061528
C -3.927311 1.573665 0.083405
C 1.145571 1.239776 2.469345
C 5.121416 -0.869828 -0.082972
C -1.991742 3.062825 -0.091348
C 3.130441 -2.441740 0.205226
C -3.390837 2.863339 0.121469
C 4.853249 1.558474 -0.221110
C 5.686572 0.417601 -0.228361
C -5.629609 -2.306550 -0.142356
H -0.081011 -0.372134 1.666257
H 1.530704 -0.885020 2.219342
H -0.761202 -2.633067 -0.955541
H -0.081406 2.126050 -0.500946
H -3.201190 -2.998250 -0.614774
H 2.791499 2.266974 -0.061742
H -4.997795 1.403857 0.227514
H 2.203725 1.552228 2.515637
H 0.556091 2.048847 2.005491
H 0.786188 1.103234 3.506342
H 5.771862 -1.752661 -0.098385
H -1.581540 4.078944 -0.082119
H 3.918481 -3.212495 0.164407
H 2.580898 -2.567404 1.156672
H 2.409426 -2.641312 -0.609135
H -4.042554 3.725015 0.303168
H 5.281724 2.559429 -0.340565
H 6.769833 0.527734 -0.351113
H 2.141179 -0.486342 -2.146199
H -6.700120 -2.141766 0.048562
H -5.217036 -3.002773 0.613478
H -5.490548 -2.732695 -1.154699


