%chk=000040657.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040657

0 1
 O   -1.359400     -0.8551000     -0.6704000    
 O  -0.5563000       2.218100      0.4001000    
 O    1.217500     -0.9193000      -1.446400    
 O   -1.166000       2.324400      -1.817200    
 N    5.464200     -0.3015000      0.3253000    
 N    1.948500      -1.474600      0.6909000    
 C   -3.573200      -2.451700      0.1120000    
 C   -3.606900     -0.9588000      0.1274000    
 C    4.036400     -0.1989000      0.5978000    
 C   -2.503000     -0.2099000     -0.2627000    
 C    3.361600      -1.548000      0.3982000    
 C    6.126800      0.9844000      0.5522000    
 C    5.696600     -0.7562000      -1.047000    
 C   -2.545000       1.179000     -0.2449000    
 C   -4.769900     -0.3092000      0.5413000    
 C   -4.604500      -3.052000     -0.8610000    
 C   -3.761800      -3.057700       1.514800    
 C   -3.707900       1.828700      0.1690000    
 C   -4.820400       1.084500      0.5620000    
 C  -0.4027000      -1.160000      0.3220000    
 C    5.904100       1.481700       1.965500    
 C    7.174200     -0.9334000      -1.330000    
 C   0.9930000      -1.164400     -0.2641000    
 C   -3.791900       3.320200      0.2019000    
 C   -1.379700       1.953800     -0.6580000    
 C   0.6257000       2.976000      0.1212000    
 H   -2.602400      -2.810800     -0.2456000    
 H    3.844700      8.6700000E-02   1.638000    
 H    3.559100      0.5606000     -3.6300000E-02
 H    3.427400      -1.916700     -0.6276000    
 H    3.789300      -2.304000       1.066000    
 H    7.211300      0.8813000      0.4422000    
 H    5.792900       1.747200     -0.1627000    
 H    5.275400      -1.750500      -1.214200    
 H    5.252300     -7.7600002E-02  -1.785900    
 H   -5.649000     -0.8668000      0.8520000    
 H   -5.633600      -2.841400     -0.5508000    
 H   -4.491200      -4.140300     -0.9174000    
 H   -4.468600      -2.647500      -1.870300    
 H   -4.755400      -2.846500       1.924000    
 H   -3.640800      -4.146000       1.482100    
 H   -3.018400      -2.658300       2.213800    
 H   -5.734300       1.574300      0.8874000    
 H    1.654400      -1.652700       1.646900    
 H  -0.4284000     -0.4367000       1.146500    
 H  -0.6068000      -2.156500      0.7289000    
 H    4.895400       1.878500       2.117000    
 H    6.095900      0.6999000       2.708500    
 H    6.594800       2.306100       2.177100    
 H    7.694000      2.1199999E-02  -1.457000    
 H    7.673700      -1.507800     -0.5421000    
 H    7.306500      -1.485100      -2.267900    
 H   -3.621900       3.736800     -0.7963000    
 H   -4.777100       3.665800      0.5336000    
 H   -3.052500       3.731000      0.8973000    
 H    1.175700       3.105400       1.057000    
 H    1.260300       2.436100     -0.5880000    
 H   0.3583000       3.961700     -0.2708000    


%chk=000040657-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000040657

0 1
O -0.915445 -0.009771 0.325491
O -1.127392 2.313416 -1.359130
O 1.891060 1.814909 1.774992
O -1.873148 1.133084 -3.217107
N 5.283449 -0.767372 0.140559
N 1.653949 0.353852 -0.039434
C -2.600965 -1.398539 2.279592
C -3.164486 -0.662916 1.061243
C 3.820294 -0.863613 0.352651
C -2.327613 0.031928 0.149701
C 3.087038 0.300400 -0.364179
C 5.960307 -2.083293 0.002394
C 5.941313 0.135389 1.126857
C -2.845456 0.671896 -1.010805
C -4.553311 -0.663958 0.784169
C -3.018117 -2.892937 2.287301
C -3.024849 -0.700991 3.601072
C -4.242999 0.627233 -1.291405
C -5.080168 -0.034239 -0.361139
C -0.338765 1.004926 1.239850
C 5.694383 -2.751686 -1.359997
C 7.226750 0.786872 0.582566
C 1.174667 1.086639 1.017550
C -4.835831 1.271568 -2.531797
C -1.924277 1.347711 -1.982582
C -0.155206 3.010988 -2.238539
H -1.498189 -1.367789 2.207929
H 3.454047 -1.825056 -0.052137
H 3.548200 -0.841994 1.434423
H 3.535680 1.258815 -0.050922
H 3.218420 0.198391 -1.455678
H 7.047750 -1.911943 0.101647
H 5.674510 -2.781842 0.829835
H 5.221085 0.932438 1.389147
H 6.165351 -0.406552 2.080304
H -5.233585 -1.182913 1.469436
H -4.113560 -3.008056 2.386340
H -2.548845 -3.415906 3.141043
H -2.705374 -3.399520 1.356937
H -4.123855 -0.720027 3.724641
H -2.576960 -1.215600 4.471158
H -2.704595 0.356800 3.622616
H -6.159527 -0.062171 -0.547646
H 0.970660 -0.212736 -0.551025
H -0.780983 1.994118 1.027243
H -0.528556 0.730336 2.294888
H 4.619337 -2.958034 -1.514538
H 6.034761 -2.092319 -2.177301
H 6.232727 -3.715390 -1.431266
H 7.990974 0.033776 0.316775
H 7.000514 1.375050 -0.323883
H 7.669026 1.459516 1.341165
H -4.450080 0.794026 -3.449315
H -5.935405 1.188129 -2.524773
H -4.575576 2.344155 -2.601597
H -0.688792 3.562672 -3.030409
H 0.385832 3.694077 -1.569312
H 0.530822 2.281553 -2.700302


