%chk=000046147.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046147

0 1
 O   -1.697700       1.532700     -0.6120000    
 O  -0.6933000     -0.5219000     -0.6006000    
 O    5.662600     -0.3976000      0.7617000    
 N   -4.943700     -0.1128000      0.1145000    
 N   0.4935000       1.446300     -0.1553000    
 C   -5.793800     -5.5100001E-02   1.311800    
 C   -4.725900      -1.501100     -0.3160000    
 C   -7.155100     -0.7034000       1.054100    
 C   -6.052000      -2.196800     -0.6266000    
 C   -7.001500      -2.138800      0.5647000    
 C   -3.664900      0.5524000      0.3623000    
 C   -2.941600      0.9132000     -0.9376000    
 C   -3.726600       1.885600      -1.808700    
 C  -0.6224000      0.6936000     -0.4659000    
 C    1.811400      0.9928000      7.9999998E-02
 C    2.833500       1.891700      0.3855000    
 C    2.083300     -0.3734000      4.0000002E-03
 C    4.127600       1.424500      0.6147000    
 C    4.399900      5.8600001E-02  0.5382000    
 C    3.377700     -0.8404000      0.2329000    
 C    2.570500       3.360000      0.4747000    
 C    6.054600      -1.585800      7.6099999E-02
 C    7.557300      -1.546800     -0.1555000    
 C    8.046700      -2.777800     -0.8971000    
 H   -5.304500     -0.5488000       2.161800    
 H   -5.967200      0.9898000       1.596800    
 H   -4.123700      -1.543300      -1.228700    
 H   -4.187600      -2.069300      0.4543000    
 H   -7.752300     -0.6880000       1.972800    
 H   -7.704500     -0.1187000      0.3054000    
 H   -6.524000      -1.717800      -1.493900    
 H   -5.867100      -3.241800     -0.9001000    
 H   -7.978800      -2.548700      0.2874000    
 H   -6.608300      -2.762500       1.376800    
 H   -3.825900       1.489800      0.9134000    
 H   -3.017800     -5.1300000E-02   1.012800    
 H   -2.754500      2.6000001E-02  -1.552100    
 H   -3.138900       2.166100      -2.689900    
 H   -4.673100       1.456200      -2.149900    
 H   -3.937500       2.814000      -1.266200    
 H   0.3383000       2.448100     -9.0000004E-02
 H    1.347800      -1.132800     -0.2196000    
 H    4.932300       2.115700      0.8535000    
 H    3.542100      -1.913200      0.1918000    
 H    3.478300       3.921000      0.7224000    
 H    1.836200       3.572600       1.258800    
 H    2.205300       3.744600     -0.4834000    
 H    5.565000      -1.665600     -0.9032000    
 H    5.789800      -2.455500      0.6886000    
 H    8.075600      -1.460900      0.8071000    
 H    7.819800     -0.6441000     -0.7202000    
 H    9.129700      -2.725000      -1.046300    
 H    7.572400      -2.858700      -1.880300    
 H    7.825800      -3.689400     -0.3326000    


%chk=000046147-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046147

0 1
O -1.802689 1.813240 -0.571279
O -0.870890 -0.337313 -0.878213
O 5.776617 -0.229926 0.080349
N -4.900062 -0.187894 0.234544
N 0.422615 1.565902 -0.293129
C -5.912768 -0.160818 1.320489
C -4.511947 -1.582746 -0.108871
C -7.183283 -0.930129 0.903369
C -5.734935 -2.397863 -0.573564
C -6.840680 -2.385424 0.507528
C -3.723369 0.672207 0.497902
C -3.166690 1.246402 -0.827774
C -4.009947 2.385512 -1.394287
C -0.740131 0.884465 -0.602146
C 1.749742 1.050260 -0.215809
C 2.796594 1.963363 0.133205
C 2.051050 -0.309023 -0.468258
C 4.115310 1.477365 0.215212
C 4.418989 0.117291 -0.037338
C 3.379462 -0.778259 -0.380239
C 2.501467 3.428121 0.411286
C 6.146163 -1.633599 -0.171691
C 7.661673 -1.740916 0.013992
C 8.165431 -3.181490 -0.223539
H -5.508522 -0.611711 2.266100
H -6.162894 0.894414 1.538803
H -3.739824 -1.556479 -0.898167
H -4.047363 -2.088544 0.778911
H -7.913525 -0.912502 1.735535
H -7.644031 -0.411273 0.040253
H -6.125605 -1.955247 -1.510411
H -5.420595 -3.435314 -0.798267
H -7.744653 -2.911869 0.146935
H -6.481821 -2.933797 1.403603
H -4.027120 1.513945 1.148681
H -2.909955 0.118572 1.023738
H -3.051049 0.427392 -1.560302
H -3.639187 2.707743 -2.382289
H -5.049954 2.029762 -1.499092
H -3.998544 3.256098 -0.713833
H 0.290306 2.561403 -0.106824
H 1.241392 -0.992141 -0.732964
H 4.937052 2.151064 0.479090
H 3.579662 -1.834426 -0.581400
H 3.425879 3.970596 0.667318
H 1.802794 3.557125 1.262421
H 2.058449 3.937931 -0.468044
H 5.852369 -1.918587 -1.204328
H 5.611356 -2.295587 0.542282
H 7.919384 -1.408109 1.036740
H 8.156370 -1.041417 -0.685376
H 9.259891 -3.240758 -0.089058
H 7.933843 -3.525496 -1.249267
H 7.700971 -3.893320 0.484672


