%chk=000050705.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050705

0 1
 O   0.8983000      0.2419000     -0.3008000    
 O    1.871700       1.046500      -2.225500    
 N   -2.779200      0.3069000     -0.3087000    
 N    6.886800     -0.5801000       1.466200    
 C   -3.779900     -0.1001000      0.6790000    
 C   -5.109400      0.6321000      0.4113000    
 C   -4.005300      -1.625400      0.6598000    
 C   -5.110400       2.082200      0.9066000    
 C   -4.514500      -2.153600     -0.6849000    
 C   -1.435700      6.0800001E-02  0.1901000    
 C   -6.430900       2.772000      0.5994000    
 C   -4.742100      -3.657300     -0.6389000    
 C  -0.3963000      0.4837000     -0.8357000    
 C    1.948100      0.5700000      -1.103700    
 C    3.238000      0.2691000     -0.4328000    
 C    4.442100      0.5308000      -1.086700    
 C    3.245900     -0.2749000      0.8515000    
 C    5.653900      0.2484000     -0.4564000    
 C    4.457600     -0.5573000       1.482000    
 C    5.661500     -0.2957000      0.8281000    
 H   -3.452700      0.1769000       1.690400    
 H   -5.926600      0.1036000      0.9198000    
 H   -5.348700      0.6164000     -0.6600000    
 H   -3.081700      -2.150500      0.9308000    
 H   -4.731500      -1.883500       1.442000    
 H   -2.874500       1.299100     -0.5200000    
 H   -4.936600       2.104000       1.988700    
 H   -4.300000       2.650000      0.4373000    
 H   -5.460500      -1.674300     -0.9570000    
 H   -3.794500      -1.931800      -1.480200    
 H   -1.255600      0.6118000       1.122200    
 H   -1.275600     -0.9987000      0.4193000    
 H   -6.618700       2.797500     -0.4789000    
 H   -6.413800       3.803200      0.9656000    
 H   -7.265900       2.254200       1.082000    
 H   -5.486400      -3.918600      0.1201000    
 H   -5.104700      -4.015600      -1.607500    
 H   -3.812800      -4.187500     -0.4069000    
 H  -0.5213000     -9.2299998E-02  -1.760900    
 H  -0.4994000       1.551900      -1.063100    
 H    4.457500      0.9544000      -2.087400    
 H    2.332600     -0.4943000       1.397300    
 H    6.585500      0.4569000     -0.9761000    
 H    4.451000     -0.9809000       2.483100    
 H    6.892800     -0.9764000       2.396700    
 H    7.760000     -0.3926000      0.9919000    


%chk=000050705-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000050705

0 1
O 0.880179 0.215683 -0.141381
O 1.802839 1.145601 -2.072938
N -2.840497 0.421314 -0.087345
N 7.074796 -0.748507 1.250610
C -3.954533 -0.042052 0.785658
C -5.261412 0.683978 0.377537
C -4.103539 -1.587883 0.727154
C -5.316175 2.175333 0.787167
C -4.438282 -2.157279 -0.669492
C -1.472776 0.164158 0.407104
C -6.656613 2.844512 0.413522
C -4.405408 -3.700458 -0.700056
C -0.466949 0.504227 -0.696550
C 1.965961 0.582783 -0.957804
C 3.267287 0.228678 -0.351378
C 4.456598 0.540482 -1.065588
C 3.376947 -0.415537 0.911449
C 5.716908 0.221189 -0.542344
C 4.633175 -0.739605 1.444987
C 5.827565 -0.427308 0.726094
H -3.748804 0.222922 1.857057
H -6.114987 0.157643 0.849994
H -5.398334 0.594099 -0.718514
H -3.165372 -2.059224 1.086363
H -4.888598 -1.883886 1.453937
H -2.960840 1.409430 -0.348066
H -5.151690 2.255943 1.881209
H -4.488405 2.739240 0.308727
H -5.440545 -1.808633 -0.988547
H -3.714487 -1.743547 -1.396837
H -1.214491 0.735412 1.331963
H -1.375615 -0.907768 0.654336
H -6.829794 2.803942 -0.678290
H -6.679377 3.906173 0.720628
H -7.504162 2.331036 0.905637
H -5.127873 -4.132595 0.019028
H -4.656366 -4.089418 -1.704355
H -3.400901 -4.081249 -0.433513
H -0.636276 -0.113921 -1.595502
H -0.513041 1.569012 -0.995646
H 4.363255 1.036136 -2.037803
H 2.464306 -0.657725 1.463315
H 6.624934 0.467655 -1.105906
H 4.703926 -1.237247 2.419904
H 7.158944 -1.210507 2.151650
H 7.926622 -0.529332 0.741923


