%chk=000042917.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000042917

0 1
 O   -3.288900      0.2343000      -1.829600    
 O   -4.770600     -0.3461000      0.4487000    
 O    3.641800      -1.092300      0.7441000    
 N    3.483500      -2.721000     -0.9043000    
 N    4.826000      -3.033500     -0.8426000    
 C   0.8685000     -0.4518000      0.6337000    
 C  -0.6554000     -0.4225000      0.5804000    
 C    1.483100      -1.551500     -0.2647000    
 C    1.456600      0.9314000      0.3734000    
 C   -1.271600     -0.1047000     -0.6108000    
 C   -1.365200     -0.7143000       1.725300    
 C    1.514300       1.834100       1.413300    
 C    1.910900       1.231900     -0.8927000    
 C    2.983500      -1.734600     -7.0100002E-02
 C   -2.665400     -7.7200003E-02 -0.6593000    
 C   -2.758900     -0.6869000       1.676700    
 C   -3.408900     -0.3685000      0.4844000    
 C    2.052300       3.098900       1.175500    
 C    2.448900       2.496800      -1.130400    
 C    2.519500       3.430200     -9.6199997E-02
 C   -3.573800       1.611800      -2.065800    
 C   -5.430200      -1.564800      0.1111000    
 H    1.165700     -0.7186000       1.660000    
 H    1.017400      -2.511300      2.0999999E-03
 H    1.267300      -1.409400      -1.329500    
 H  -0.7056000      0.1152000      -1.510500    
 H  -0.8703000     -0.9632000       2.658900    
 H    1.152600       1.584700       2.406100    
 H    1.857900      0.5490000      -1.731600    
 H   -3.331900     -0.9142000       2.571600    
 H    2.106900       3.825800       1.980600    
 H    2.808500       2.757200      -2.121600    
 H    2.937200       4.415400     -0.2816000    
 H    2.900600      -3.231500      -1.560100    
 H   -4.239700       2.005900      -1.291600    
 H   -4.074200       1.697000      -3.034200    
 H   -2.647700       2.194600      -2.097500    
 H    4.888500      -4.032400     -0.6506000    
 H    5.203200      -2.903100      -1.780400    
 H   -5.137000      -1.897300     -0.8897000    
 H   -6.508500      -1.383800      0.1174000    
 H   -5.201100      -2.341500      0.8476000    


%chk=000042917-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000042917

0 1
O -3.385071 0.795256 -1.543367
O -4.881757 -0.643404 0.523822
O 3.366270 -1.998827 1.529269
N 3.734630 -2.384561 -0.730320
N 5.126460 -2.637506 -0.594482
C 0.920765 -0.508191 0.670706
C -0.616576 -0.478366 0.615313
C 1.444064 -1.818490 0.003050
C 1.581733 0.759279 0.119996
C -1.328041 0.168039 -0.423621
C -1.356373 -1.149835 1.623914
C 1.889284 1.819035 1.011442
C 1.877621 0.936007 -1.256370
C 2.915865 -2.063002 0.345598
C -2.737520 0.135195 -0.469898
C -2.764939 -1.205503 1.573850
C -3.467433 -0.582851 0.520067
C 2.471903 3.018554 0.547209
C 2.463008 2.133343 -1.727496
C 2.761635 3.181236 -0.827694
C -4.247628 1.928872 -1.133238
C -5.474082 -1.329463 -0.648433
H 1.212581 -0.595494 1.735575
H 0.863978 -2.666391 0.413495
H 1.268441 -1.811883 -1.088779
H -0.806495 0.738347 -1.198366
H -0.824490 -1.635827 2.450985
H 1.674567 1.696647 2.080047
H 1.651819 0.139285 -1.975411
H -3.343690 -1.730280 2.340867
H 2.704950 3.821345 1.255873
H 2.684483 2.247649 -2.794879
H 3.217031 4.109240 -1.191187
H 3.378799 -2.389010 -1.687136
H -5.024829 1.597059 -0.421229
H -4.706512 2.299449 -2.062577
H -3.632252 2.725081 -0.673231
H 5.280788 -3.472348 -0.011101
H 5.595238 -1.820948 -0.175124
H -5.156736 -0.848684 -1.591165
H -6.563649 -1.244032 -0.517536
H -5.178038 -2.395822 -0.652939


