%chk=000031813.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031813

0 1
 O    2.304400     -0.2608000       2.727900    
 O   0.3974000      0.1228000      -2.398500    
 N  -0.4322000       1.000100       1.135200    
 N   -4.528200      0.9945000     -0.2920000    
 C   0.2290000     -0.2338000       1.562000    
 C  -3.7599999E-02  -1.414700      0.6725000    
 C   -1.873800      0.8210000       1.097600    
 C   -2.557800       2.128100      0.6925000    
 C    1.715400      6.5000001E-03   1.679800    
 C   0.3103000      -1.421400     -0.6823000    
 C    2.494300      0.5419000      0.5278000    
 C   -4.083200       2.015100      0.6491000    
 C    2.107400      0.4531000     -0.8187000    
 C   0.9058000     -0.2481000      -1.342800    
 C  -0.6421000      -2.562200       1.213000    
 C   3.6600001E-02  -2.538700      -1.484400    
 C    3.688600       1.210100      0.8591000    
 C    2.921300       1.052600      -1.800100    
 C  -0.9031000      -3.679600      0.4182000    
 C  -0.5648000      -3.667000     -0.9310000    
 C    4.484700       1.791600     -0.1264000    
 C    4.099200       1.715600      -1.456900    
 C   -4.086600       1.317600      -1.650000    
 C   -5.985000      0.8558000     -0.2518000    
 H  -0.1163000     -0.4561000       2.582000    
 H   -2.149200      4.6799999E-02  0.3751000    
 H   -2.248600      0.5123000       2.081500    
 H  -0.2003000       1.752300       1.784000    
 H   -2.306400       2.900400       1.432700    
 H   -2.155900       2.497900     -0.2581000    
 H   -4.508300       2.996800      0.4019000    
 H   -4.434300       1.762900       1.658000    
 H  -0.9187000      -2.593900       2.264300    
 H   0.2931000      -2.544100      -2.541000    
 H    4.012100       1.304100       1.893500    
 H    2.660000      0.9994000      -2.855000    
 H   -1.372400      -4.557100      0.8532000    
 H  -0.7706000      -4.533600      -1.552100    
 H    5.400500       2.306700      0.1479000    
 H    4.714300       2.166600      -2.229900    
 H   -3.002900       1.218700      -1.763900    
 H   -4.388100       2.325400      -1.958300    
 H   -4.514700      0.6072000      -2.367600    
 H   -6.314300      5.2299999E-02 -0.9201000    
 H   -6.496700       1.780000     -0.5438000    
 H   -6.317900      0.5799000      0.7551000    


%chk=000031813-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000031813

0 1
O 2.442495 -0.538042 2.851126
O -0.237516 0.659513 -1.957805
N -0.389426 0.844721 1.234393
N -4.386035 1.011271 -0.408091
C 0.250670 -0.362329 1.806646
C -0.039968 -1.537065 0.877451
C -1.868352 0.900221 1.245320
C -2.353942 2.178558 0.536547
C 1.783082 -0.164983 1.839678
C 0.021422 -1.251540 -0.508235
C 2.431221 0.479281 0.649566
C -3.885184 2.189776 0.339402
C 1.770033 0.687076 -0.605091
C 0.409065 0.127989 -0.996008
C -0.375865 -2.829781 1.326136
C -0.299759 -2.257798 -1.446362
C 3.754823 0.962681 0.832437
C 2.451312 1.403902 -1.620517
C -0.665197 -3.845804 0.384389
C -0.634837 -3.557194 -0.999967
C 4.423340 1.657905 -0.193113
C 3.760849 1.890036 -1.422197
C -3.898555 0.953141 -1.804861
C -5.857085 0.905277 -0.335368
H -0.068951 -0.597134 2.845277
H -2.261286 0.021831 0.703432
H -2.278962 0.852332 2.281681
H 0.049480 1.724371 1.537771
H -2.077250 3.076312 1.127627
H -1.835818 2.260631 -0.436070
H -4.172315 3.150552 -0.165111
H -4.380111 2.188232 1.331302
H -0.426320 -3.039007 2.400749
H -0.281630 -2.015832 -2.514139
H 4.231755 0.785643 1.802213
H 1.925775 1.564622 -2.567262
H -0.930042 -4.851341 0.729127
H -0.873456 -4.340016 -1.728184
H 5.443318 2.024351 -0.035816
H 4.265653 2.440310 -2.224011
H -2.798597 0.878890 -1.838873
H -4.210150 1.844185 -2.408640
H -4.307592 0.050232 -2.292597
H -6.186612 -0.025847 -0.830368
H -6.390324 1.760705 -0.825617
H -6.178757 0.864166 0.721235


