%chk=000046940.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046940

2 1
 O  -0.3850000      0.4876000     -0.4982000    
 N   -3.088000     -0.1727000      2.7400000E-02
 N    3.241800     -0.1748000      7.9599999E-02
 C   -2.690800       1.146900     -0.5234000    
 C    1.842700     -0.4058000     -0.4731000    
 C   -2.173900      -1.284100     -0.5066000    
 C   -4.532500     -0.5139000     -0.3637000    
 C   -2.995500     -0.1741000       1.559600    
 C   -1.275700       1.517800     -9.2000000E-02
 C    3.184000     -0.1189000       1.599400    
 C    4.152100      -1.315500     -0.3518000    
 C    3.788200       1.140700     -0.4559000    
 C   0.9321000      0.7164000     -1.5100000E-02
 C   -2.633900      -2.615800      4.4900000E-02
 C   -4.652300     -0.5194000      -1.872000    
 C   -3.947800      0.8610000       2.117200    
 C  -0.7899000       2.855100     -0.6357000    
 C    2.640200      -1.429000       2.125900    
 C    4.205500      -1.366100      -1.863100    
 C    5.178800       1.364600      9.6699998E-02
 H   -3.427500       1.912100     -0.2614000    
 H   -2.674400       1.064700      -1.615700    
 H    1.877300     -0.3596000      -1.566300    
 H    1.476500      -1.402600     -0.2111000    
 H   -1.198300      -1.224500     -3.4400001E-02
 H   -2.092500      -1.245900      -1.595300    
 H   -5.181000      0.2931000     -9.8999999E-03
 H   -4.864900      -1.436900      0.1160000    
 H   -1.960400     -3.9400000E-02   1.882200    
 H   -3.343700      -1.136300       1.940600    
 H   -1.243300       1.622000      0.9977000    
 H    2.633800      0.7608000       1.940900    
 H    4.205000     -3.5500001E-02   1.983200    
 H    3.709400      -2.260600     -2.4700001E-02
 H    5.134700      -1.226300      0.1174000    
 H    3.175600       1.961200     -7.2800003E-02
 H    3.740600       1.165400      -1.547300    
 H    1.289300       1.655200     -0.4307000    
 H   0.8605000      0.7879000       1.071200    
 H   -1.944300      -3.382300     -0.3356000    
 H   -2.578800      -2.722100       1.129600    
 H   -3.614400      -2.937400     -0.3118000    
 H   -5.683100     -0.7937000      -2.129500    
 H   -4.495300      0.4608000      -2.329100    
 H   -4.020800      -1.258500      -2.368900    
 H   -3.811700      0.8919000       3.205900    
 H   -3.758200       1.879500       1.772900    
 H   -5.002900      0.6157000       1.973400    
 H   -1.585300       3.605800     -0.5724000    
 H   5.1700000E-02   3.256100     -6.1400000E-02
 H  -0.4782000       2.773000      -1.682500    
 H    2.595400      -1.355600       3.220400    
 H    1.617100      -1.649700       1.814700    
 H    3.279300      -2.292800       1.930800    
 H    4.868700      -2.194200      -2.145500    
 H    3.251200      -1.598000      -2.340900    
 H    4.645100     -0.4814000      -2.327800    
 H    5.549200       2.315000     -0.3096000    
 H    5.219200       1.491200       1.180600    
 H    5.913300      0.6197000     -0.2155000    


%chk=000046940-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046940

2 1
O -0.222633 0.519586 -0.128243
N -3.348912 -0.314092 -0.054500
N 3.521422 -0.082044 0.102349
C -2.590388 0.977720 -0.434364
C 2.009471 -0.274384 -0.133763
C -2.475455 -1.550325 -0.413747
C -4.691397 -0.338134 -0.852288
C -3.686172 -0.355423 1.462656
C -1.339792 1.371983 0.379252
C 3.831034 0.159181 1.608787
C 4.259203 -1.375770 -0.359003
C 4.017532 1.151936 -0.713427
C 1.096928 0.823817 0.447700
C -3.134490 -2.914400 -0.180001
C -4.558559 -0.423990 -2.376760
C -4.398816 0.881735 2.023889
C -1.076576 2.878129 0.173518
C 3.341695 -0.928075 2.572944
C 4.161986 -1.694587 -1.854966
C 5.533072 1.383547 -0.715167
H -3.328775 1.791717 -0.363127
H -2.292358 0.873410 -1.490318
H 1.852908 -0.312579 -1.223569
H 1.735063 -1.254252 0.288606
H -1.551077 -1.436837 0.174685
H -2.202926 -1.425016 -1.474235
H -5.229992 0.579709 -0.564771
H -5.257951 -1.198334 -0.460290
H -2.732305 -0.536166 1.987024
H -4.316015 -1.248097 1.603938
H -1.464792 1.170340 1.463729
H 3.388168 1.139207 1.857148
H 4.925826 0.260436 1.677950
H 3.829668 -2.195490 0.239369
H 5.309978 -1.247194 -0.052358
H 3.502748 2.027267 -0.283433
H 3.645560 1.005112 -1.740760
H 1.424632 1.833457 0.136426
H 1.050839 0.786807 1.555820
H -2.413715 -3.690387 -0.494098
H -3.371583 -3.114030 0.877868
H -4.043417 -3.067777 -0.785014
H -5.580168 -0.417313 -2.796561
H -4.032402 0.437651 -2.820145
H -4.080897 -1.355995 -2.721263
H -4.581729 0.700550 3.097908
H -3.800206 1.805287 1.953485
H -5.385405 1.061046 1.566411
H -1.932558 3.471011 0.541851
H -0.195354 3.221720 0.740115
H -0.924644 3.118044 -0.893678
H 3.595699 -0.600730 3.596733
H 2.249092 -1.079802 2.547060
H 3.841123 -1.898760 2.422808
H 4.722781 -2.629967 -2.029605
H 3.129959 -1.878012 -2.198076
H 4.623460 -0.925911 -2.496174
H 5.727498 2.282687 -1.326685
H 5.948271 1.589719 0.284959
H 6.099841 0.558862 -1.177096


