%chk=000046109.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046109

0 1
 O    1.208000     -0.2256000      0.8295000    
 O    2.751100      0.4668000     -0.7660000    
 N   -2.540500      -1.108900      0.6955000    
 N    3.195100      -1.348300      0.6089000    
 C   -1.378900     -0.8999000     -0.1790000    
 C   -1.724600      -1.327700      -1.620100    
 C  -0.8815000      0.5300000     -6.9100000E-02
 C  -0.5337000      -1.241900      -2.567800    
 C   0.3832000      0.7823000      0.4290000    
 C   -1.720900       1.551000     -0.4761000    
 C   -2.178700     -0.8478000       2.085900    
 C   -3.050400      -2.468400      0.5411000    
 C   0.8246000       2.102200      0.5233000    
 C   -1.279400       2.870700     -0.3816000    
 C  -6.8000001E-03   3.146300      0.1181000    
 C    2.430500     -0.3019000      0.1357000    
 C    4.503000      -1.678900      9.2699997E-02
 H  -0.5843000      -1.586000      0.1465000    
 H   -2.033700      -2.376700      -1.669900    
 H   -2.550200     -0.7318000      -2.028100    
 H   0.3080000      -1.835300      -2.196400    
 H  -0.1969000     -0.2095000      -2.701000    
 H  -0.8097000      -1.628500      -3.554400    
 H   -2.716500       1.355900     -0.8631000    
 H   -1.340300      -1.468900       2.423300    
 H   -3.030400      -1.055900       2.745000    
 H   -1.933100      0.2036000       2.266500    
 H   -3.779900      -2.692400       1.329900    
 H   -2.265300      -3.230900      0.6046000    
 H   -3.618100      -2.590700     -0.3870000    
 H    1.805500       2.337300      0.9283000    
 H   -1.927300       3.684000     -0.6951000    
 H   0.3349000       4.174300      0.1961000    
 H    2.816300      -1.919100       1.358400    
 H    5.211400      -1.665600      0.9245000    
 H    4.819200     -0.9699000     -0.6759000    
 H    4.458500      -2.686400     -0.3280000    


%chk=000046109-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046109

0 1
O 1.347931 -0.223910 0.541821
O 3.064715 0.524526 -0.937804
N -2.648927 -1.137202 0.698726
N 3.291524 -1.368896 0.441290
C -1.375913 -0.978254 -0.079116
C -1.555179 -1.387209 -1.571680
C -0.909330 0.479228 0.003581
C -0.270652 -1.222718 -2.412312
C 0.439995 0.838473 0.238383
C -1.837575 1.529665 -0.208134
C -2.438026 -0.865137 2.139987
C -3.321813 -2.440451 0.511308
C 0.867344 2.184143 0.259661
C -1.433776 2.880927 -0.196062
C -0.076358 3.208012 0.034230
C 2.635241 -0.277171 -0.076883
C 4.646572 -1.733722 0.021949
H -0.576305 -1.631942 0.350556
H -1.868372 -2.446462 -1.621441
H -2.374627 -0.780738 -2.005239
H 0.560644 -1.819103 -1.990673
H 0.061227 -0.171266 -2.457782
H -0.441045 -1.569501 -3.447791
H -2.887262 1.253606 -0.356391
H -1.747482 -1.599875 2.627233
H -3.407785 -0.903168 2.667637
H -2.013258 0.142980 2.276165
H -4.209007 -2.475881 1.168668
H -2.674262 -3.319071 0.765402
H -3.673845 -2.558582 -0.525900
H 1.920067 2.420080 0.432791
H -2.169899 3.674907 -0.363109
H 0.248830 4.254027 0.042597
H 2.797114 -1.921436 1.142025
H 5.350360 -1.711022 0.874452
H 4.978746 -0.999885 -0.729314
H 4.668586 -2.740473 -0.434631


