%chk=000049874.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049874

0 1
 O  -0.3299000      0.1125000      0.7689000    
 O    2.803200      -1.536600      0.1484000    
 O   0.9262000      -1.321300       2.067200    
 O    1.611300      -3.301000     -0.7476000    
 N   -3.689600     -0.1494000     -0.4380000    
 C   -2.474700       1.119600       1.377800    
 C   -2.812100      0.9769000     -0.1313000    
 C   -1.311100      0.1920000       1.794900    
 C   -3.702600      0.7952000       2.249600    
 C   -2.073900       2.587800       1.633200    
 C   -4.424300      9.5500000E-02  -1.679300    
 C   -2.918000      -1.388500     -0.5387000    
 C   -3.478200      0.2224000      -2.861300    
 C   -3.824400      -2.580600     -0.7947000    
 C   0.7505000     -0.6867000       1.034700    
 C    1.725300     -0.6533000     -0.1259000    
 C    2.282600      0.7261000     -0.3788000    
 C    1.628300       1.593000      -1.254200    
 C    3.451700       1.134600      0.2633000    
 C    2.143100       2.868100      -1.487800    
 C    3.966400       2.409900      2.9700000E-02
 C    2.612900      -2.841500     -0.2159000    
 C    3.312000       3.276500     -0.8458000    
 C    3.825100      -3.651200      0.1317000    
 H   -3.348700       1.897800     -0.4035000    
 H   -1.904300      0.9928000     -0.7465000    
 H  -0.8376000      0.5863000       2.704200    
 H   -1.663800     -0.8122000       2.052000    
 H   -3.996800     -0.2575000       2.180600    
 H   -3.492600      0.9985000       3.306300    
 H   -4.564700       1.408000       1.962300    
 H   -1.206500       2.869600       1.025500    
 H   -2.892100       3.275200       1.390800    
 H   -1.810800       2.751100       2.684500    
 H   -5.177500     -0.6763000      -1.869600    
 H   -5.007400       1.020800      -1.583300    
 H   -2.103900      -1.354100      -1.271100    
 H   -2.449100      -1.614200      0.4167000    
 H   -2.742200       1.023600      -2.752000    
 H   -2.959100     -0.7086000      -3.104700    
 H   -4.067600      0.4760000      -3.751000    
 H   -4.680300      -2.593300     -0.1108000    
 H   -4.193200      -2.615100      -1.824200    
 H   -3.265100      -3.508900     -0.6316000    
 H    1.194100     -0.9853000      -1.028000    
 H   0.7163000       1.287900      -1.760600    
 H    3.974000      0.4851000      0.9602000    
 H    1.633300       3.543200      -2.168800    
 H    4.874800       2.729600      0.5319000    
 H    3.712200       4.269800      -1.026800    
 H    4.694300      -3.266500     -0.4077000    
 H    3.663500      -4.691700     -0.1638000    
 H    3.995400      -3.617700       1.210700    


%chk=000049874-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000049874

0 1
O -0.275392 0.575370 0.419558
O 2.710182 -1.318183 -0.310574
O 0.905035 -0.843391 1.850653
O 0.810638 -2.442806 -1.055731
N -3.472076 -0.626200 -0.487892
C -2.566837 1.427046 0.744843
C -3.041808 0.786920 -0.605630
C -1.442235 0.582019 1.364082
C -3.730086 1.427505 1.769364
C -2.088259 2.874875 0.473857
C -4.925686 -0.856690 -0.675180
C -2.578187 -1.597223 -1.176358
C -5.448672 -0.764843 -2.136289
C -2.785725 -3.051183 -0.714915
C 0.813217 -0.187284 0.791321
C 1.911947 -0.060634 -0.286820
C 2.867529 1.076709 0.022265
C 2.900752 2.221255 -0.808683
C 3.712071 1.008330 1.158882
C 3.772844 3.292364 -0.509441
C 4.586343 2.076170 1.452691
C 2.008926 -2.471378 -0.694107
C 4.618563 3.221055 0.620946
C 2.889662 -3.691654 -0.581603
H -3.870283 1.418320 -0.991909
H -2.212457 0.875380 -1.336460
H -1.094981 0.992591 2.330133
H -1.774569 -0.462304 1.501580
H -4.103213 0.400252 1.931389
H -3.409903 1.842699 2.743907
H -4.567120 2.048652 1.398943
H -1.223432 2.887760 -0.213151
H -2.901172 3.473001 0.020125
H -1.785253 3.375714 1.412676
H -5.177722 -1.852736 -0.264837
H -5.465378 -0.120375 -0.050771
H -2.683705 -1.546698 -2.289220
H -1.536035 -1.311866 -0.954009
H -5.225704 0.222513 -2.582133
H -4.991166 -1.539392 -2.778057
H -6.545208 -0.909605 -2.161069
H -2.721689 -3.115680 0.386587
H -3.763208 -3.460367 -1.030559
H -1.992290 -3.687950 -1.145006
H 1.415131 0.078293 -1.261922
H 2.247777 2.275774 -1.687962
H 3.681663 0.120206 1.798967
H 3.794953 4.175433 -1.157443
H 5.240552 2.018656 2.329689
H 5.297364 4.049552 0.852285
H 3.935940 -3.446869 -0.821638
H 2.514216 -4.485782 -1.244036
H 2.858544 -4.059419 0.460462


