%chk=000040498.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040498

0 1
 O   -3.167700     -0.7552000     -0.1169000    
 O   -1.867700      0.2203000      -1.819300    
 O    1.475300       2.076700      0.3446000    
 O  -0.5410000      -2.885600      0.8101000    
 N  -0.8236000       2.064800      0.2980000    
 N  -0.9055000     -0.6865000      8.5500002E-02
 N   -2.842200      -2.899400      -1.173600    
 C   -2.095800       1.360800      0.3573000    
 C   -2.027600      5.6699999E-02 -0.4171000    
 C   -3.115900       2.411400     -8.0499999E-02
 C   0.4153000     -8.6199999E-02  0.2497000    
 C   -1.017100       3.505900      0.2586000    
 C   -2.512100       3.696400      0.4863000    
 C   0.4129000       1.451500      0.2997000    
 C   -2.726900      -2.114200      5.0900001E-02
 C   -1.255200      -1.992000      0.3815000    
 C    1.356800     -0.5600000     -0.8574000    
 C   -3.511600      -2.745900       1.191100    
 C    2.797500     -0.4523000     -0.4411000    
 C    3.498800      0.7195000     -0.6947000    
 C    3.410400      -1.526100      0.1916000    
 C    4.835600      0.8193000     -0.3089000    
 C    4.747200      -1.426400      0.5774000    
 C    5.459700     -0.2537000      0.3271000    
 H   -2.269900       1.140900       1.421400    
 H   -4.117600       2.209800      0.3097000    
 H   -3.183400       2.502900      -1.168900    
 H   0.7782000     -0.4356000       1.225500    
 H  -0.7110000       3.856500     -0.7330000    
 H  -0.3996000       3.999400       1.014700    
 H   -2.899400       4.599200      6.3000000E-03
 H   -2.722800       3.761600       1.560600    
 H    1.190700      1.1000000E-02  -1.781000    
 H    1.151200      -1.604100      -1.128600    
 H   -2.493700      0.8925000      -2.129000    
 H   -3.389600      -2.164500       2.112800    
 H   -4.584700      -2.759700      0.9693000    
 H   -3.183400      -3.770300       1.398000    
 H   -3.822300      -2.951500      -1.448900    
 H   -2.551100      -3.860600     -0.9974000    
 H    3.060800       1.538700      -1.257000    
 H    2.864000      -2.443200      0.3934000    
 H    5.395800       1.725600     -0.5199000    
 H    5.233300      -2.262000       1.072400    
 H    6.501800     -0.1776000      0.6238000    


%chk=000040498-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000040498

0 1
O -3.149022 -0.825013 -0.489078
O -1.974881 0.685580 -1.904703
O 1.241553 2.437386 0.052864
O -0.194182 -2.690113 0.623793
N -1.024747 2.143611 0.422603
N -0.869195 -0.564850 -0.134733
N -2.809428 -3.259156 -0.868688
C -2.283742 1.345671 0.396197
C -2.089695 0.153893 -0.562583
C -3.362280 2.382836 0.020366
C 0.422940 0.129627 0.047476
C -1.292067 3.607820 0.452418
C -2.823760 3.689680 0.662011
C 0.241665 1.663060 0.171888
C -2.583369 -2.211329 0.040062
C -1.072775 -1.884834 0.209303
C 1.460302 -0.232281 -1.073800
C -3.282092 -2.452624 1.385363
C 2.880745 -0.396644 -0.547183
C 3.860264 0.609950 -0.731315
C 3.236277 -1.581986 0.150333
C 5.174795 0.430702 -0.243610
C 4.548477 -1.759803 0.642770
C 5.524359 -0.755024 0.443458
H -2.491051 0.911218 1.396023
H -4.358418 2.094846 0.392540
H -3.405295 2.473170 -1.078086
H 0.840067 -0.236551 1.007779
H -0.971757 4.056728 -0.506753
H -0.708459 4.089066 1.255384
H -3.252949 4.594083 0.200143
H -3.060827 3.713950 1.741760
H 1.418124 0.538249 -1.861821
H 1.128204 -1.191018 -1.512137
H -2.120289 -0.063210 -2.538260
H -3.176068 -1.577171 2.045640
H -4.360311 -2.629338 1.222367
H -2.835583 -3.332731 1.877511
H -3.705583 -3.738995 -0.867455
H -2.206744 -3.386642 -1.677353
H 3.579605 1.542114 -1.232680
H 2.477476 -2.359507 0.307685
H 5.922700 1.218083 -0.392806
H 4.810092 -2.680384 1.177483
H 6.543825 -0.893322 0.821923


