%chk=000044745.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044745

0 1
 O   -4.533200      0.4804000     -0.4522000    
 N    1.919800      0.3221000     -0.3679000    
 N    1.311100      -1.080900      -2.213200    
 C    3.356000      0.2503000     -0.6222000    
 C    1.530700       1.160100      0.7635000    
 C    3.983500     -0.9129000      0.1414000    
 C    1.425200       2.623300      0.3422000    
 C   0.9711000     -0.3176000      -1.198600    
 C  -0.4618000     -0.1681000     -0.9610000    
 C    5.498800      -1.000300     -5.7399999E-02
 C    1.064700       3.548400       1.507400    
 C   -1.180300      -1.034000     -0.1206000    
 C   -2.568200     -0.8265000      6.3100003E-02
 C   -1.102400      0.8871000      -1.611000    
 C    6.102700      -2.126900      0.7666000    
 C    1.031700       5.004800       1.070400    
 C   -3.196600      0.2408000     -0.5989000    
 C  -0.5519000      -2.101200      0.5416000    
 C   -2.467100       1.091200      -1.430300    
 C   -3.286700      -1.692300      0.9037000    
 C   -1.281300      -2.951700       1.373000    
 C   -2.646200      -2.747600       1.553700    
 C   -4.919400       1.351500      0.6067000    
 H    3.578400      0.1873000      -1.692800    
 H    3.839600       1.180200     -0.2966000    
 H   0.5897000      0.8261000       1.212400    
 H    2.275400       1.068300       1.564500    
 H    3.520200      -1.854700     -0.1787000    
 H    3.765700     -0.8116000       1.212000    
 H   0.6786000       2.738300     -0.4501000    
 H    2.377400       2.954200     -9.0400003E-02
 H    5.966900     -5.2900001E-02  0.2335000    
 H    5.724600      -1.163100      -1.117500    
 H    1.797300       3.432500       2.314400    
 H   8.5699998E-02   3.268100       1.912900    
 H  -0.5500000       1.555200      -2.267100    
 H    5.922500      -1.972000       1.835200    
 H    7.184700      -2.174200      0.6081000    
 H    5.674900      -3.093500      0.4820000    
 H   0.2888000       5.160600      0.2816000    
 H   0.7694000       5.648000       1.916200    
 H    2.008000       5.323300      0.6914000    
 H   0.5119000      -2.296200      0.4297000    
 H   -2.958200       1.914600      -1.942200    
 H   -4.355000      -1.567600       1.064200    
 H    2.324900      -1.158800      -2.297300    
 H  -0.7835000      -3.773500       1.879400    
 H   -3.213500      -3.410900       2.200000    
 H   -6.011800       1.382900      0.6433000    
 H   -4.547900       2.364200      0.4203000    
 H   -4.548600      0.9902000       1.571000    


%chk=000044745-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000044745

0 1
O -4.650674 0.018456 -0.131954
N 1.921891 0.390677 -0.010740
N 1.397052 -0.425466 -2.251297
C 3.380603 0.278136 -0.229335
C 1.482950 1.301242 1.075417
C 3.907209 -1.172128 -0.099550
C 1.582710 2.801429 0.705644
C 1.046671 -0.022131 -1.040236
C -0.432306 -0.016731 -0.745493
C 5.411011 -1.276429 -0.438022
C 1.184671 3.719984 1.883279
C -1.030776 -0.779135 0.329899
C -2.468135 -0.746730 0.512445
C -1.263456 0.700389 -1.610724
C 5.959530 -2.710687 -0.277078
C 1.277483 5.219806 1.528512
C -3.272464 0.040306 -0.392319
C -0.260044 -1.604404 1.217749
C -2.678180 0.745636 -1.444845
C -3.070344 -1.506589 1.565849
C -0.870856 -2.344074 2.233080
C -2.287043 -2.291298 2.415675
C -5.521188 0.772636 -1.036104
H 3.667163 0.690738 -1.222449
H 3.882349 0.915133 0.521454
H 0.442029 1.063772 1.347458
H 2.101760 1.096372 1.971877
H 3.328822 -1.840801 -0.765796
H 3.731212 -1.525732 0.935931
H 0.922533 2.999357 -0.162510
H 2.616462 3.042215 0.382607
H 5.986130 -0.585282 0.212331
H 5.575902 -0.932953 -1.480141
H 1.837800 3.505076 2.754378
H 0.150676 3.477651 2.202327
H -0.803458 1.226249 -2.453171
H 5.841919 -3.065943 0.763835
H 7.033593 -2.763855 -0.532975
H 5.419265 -3.416743 -0.935058
H 0.610839 5.468025 0.681460
H 0.987911 5.856541 2.384538
H 2.308220 5.495040 1.235227
H 0.824653 -1.649918 1.077202
H -3.276624 1.329614 -2.149414
H -4.156861 -1.463396 1.680882
H 2.419674 -0.361354 -2.433434
H -0.261911 -2.973364 2.892009
H -2.756461 -2.873256 3.216457
H -6.539759 0.617756 -0.651178
H -5.448979 0.389058 -2.072136
H -5.274877 1.852106 -1.022163


