%chk=000046680.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046680

0 1
 O  -0.2512000       1.487600       2.355300    
 O    2.505600      -3.539500      0.5365000    
 N   -2.680700       1.029900      0.9093000    
 N    3.538800       1.729400     -0.7803000    
 C   -2.741500      2.1299999E-02  -1.499600    
 C   -1.369600       1.243800      0.2331000    
 C   -1.340700      0.5607000      -1.158000    
 C   -3.755900       1.167900      -1.346600    
 C   -3.722900       1.710000      9.7700000E-02
 C   -3.016700     -0.4213000      0.9541000    
 C   -3.070400      -1.005900     -0.4387000    
 C  -0.1895000      0.8085000       1.105000    
 C   -3.374900      -2.284000     -0.6944000    
 C    1.134000       1.096100      0.4419000    
 C    2.056700      8.4899999E-02  0.1717000    
 C   -3.698600      -3.290400      0.3573000    
 C    1.400200       2.410900      0.1093000    
 C    3.267700      0.4521000     -0.4514000    
 C    1.806800      -1.258200      0.5011000    
 C    2.611800       2.673200     -0.4974000    
 C    4.194100     -0.5506000     -0.7246000    
 C    2.750900      -2.240500      0.2163000    
 C    3.945900      -1.885900     -0.3973000    
 H   -2.765300     -0.3948000      -2.512000    
 H   -1.293900       2.329300      8.2599998E-02
 H  -0.6263000     -0.2702000      -1.197200    
 H   -1.032200       1.289800      -1.917700    
 H   -4.767000      0.8171000      -1.587300    
 H   -3.514300       1.973700      -2.050200    
 H   -3.546600       2.792900      8.9199997E-02
 H   -4.704600       1.579200      0.5704000    
 H   -3.991500     -0.5317000       1.446300    
 H   -2.293300     -0.9569000       1.577000    
 H  -0.3113000     -0.2385000       1.359600    
 H   -3.393600      -2.632300      -1.723600    
 H   -1.130300       1.322900       2.737000    
 H   -4.702700      -3.690800      0.1842000    
 H   -3.668200      -2.900600       1.377500    
 H   -2.989400      -4.122200      0.2984000    
 H   0.7177000       3.225500      0.3202000    
 H   0.8981000      -1.606500      0.9759000    
 H    2.885000       3.684600     -0.7799000    
 H    5.137900     -0.2986000      -1.204800    
 H    4.696700      -2.636700     -0.6287000    
 H    3.267800      -4.080100      0.2663000    


%chk=000046680-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046680

0 1
O -0.575079 1.616871 2.282864
O 2.600330 -3.447755 -0.458561
N -2.604903 1.060976 0.696860
N 3.801100 2.047291 -0.226680
C -2.744687 -0.390992 -1.448983
C -1.247125 1.002162 0.031474
C -1.258489 -0.012659 -1.154399
C -3.569512 0.921479 -1.632517
C -3.566133 1.696373 -0.263858
C -3.099593 -0.316455 1.038529
C -3.287934 -1.145412 -0.240023
C -0.183338 0.767040 1.157946
C -3.851527 -2.379551 -0.301074
C 1.218606 1.147201 0.698590
C 2.167923 0.190075 0.176614
C -4.394023 -3.171847 0.870117
C 1.607982 2.489772 0.766467
C 3.450238 0.704496 -0.281877
C 1.930104 -1.219108 0.098622
C 2.893540 2.895088 0.296566
C 4.419874 -0.204033 -0.814189
C 2.904715 -2.074607 -0.420047
C 4.160408 -1.570861 -0.889554
H -2.806147 -1.014643 -2.358189
H -1.070762 2.027637 -0.347293
H -0.686809 -0.927525 -0.917201
H -0.792550 0.438925 -2.049276
H -4.601608 0.680094 -1.943240
H -3.113386 1.532949 -2.434667
H -3.272498 2.752272 -0.398896
H -4.566219 1.682563 0.204295
H -4.045426 -0.203140 1.600990
H -2.375529 -0.785945 1.731443
H -0.208127 -0.298578 1.470823
H -3.921518 -2.868904 -1.284884
H -1.575217 1.719598 2.149921
H -5.457949 -3.436342 0.712411
H -4.318581 -2.620944 1.823392
H -3.844749 -4.126417 0.989269
H 0.924875 3.218196 1.212185
H 0.999561 -1.663547 0.461267
H 3.190871 3.949248 0.349113
H 5.369800 0.220446 -1.152060
H 4.912887 -2.258923 -1.296744
H 3.359205 -3.967463 -0.822045


