%chk=000045488.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045488

0 1
 O    4.458000       2.337900     -0.7980000    
 O    5.541300       1.114500       1.447500    
 O   -6.920900      0.2510000       1.883600    
 O   -7.001800       1.959400      0.5074000    
 N   0.5998000      -2.455500     -0.6952000    
 N   -6.439000      0.9249000      0.9410000    
 C   0.9207000      -1.058100      -1.061400    
 C  -0.2962000     -0.1652000     -0.7698000    
 C    2.163300     -0.4963000     -0.3901000    
 C   0.7309000      -2.686400      0.7487000    
 C    2.128600      -2.386500       1.295200    
 C    2.709000      -1.107000      0.7533000    
 C   -1.543100     -0.7646000      -1.441100    
 C  -5.2000000E-03   1.256400      -1.246600    
 C    1.371800      -3.420000      -1.479400    
 C    2.766600      0.6651000     -0.8991000    
 C    3.847800     -0.5562000       1.358500    
 C   -2.839500     -0.3172000     -0.8109000    
 C    3.894000       1.209400     -0.2846000    
 C    4.434000      0.5992000      0.8440000    
 C   -3.378600      -1.055600      0.2306000    
 C   -3.467300      0.8241000      -1.284600    
 C   -4.576500     -0.6422000      0.8135000    
 C   -4.665200       1.237500     -0.7016000    
 C   -5.219800      0.5044000      0.3474000    
 C    3.979700       3.586100     -0.3008000    
 C    6.807800      0.6411000      0.9926000    
 H    1.094500      -1.031100      -2.147700    
 H  -0.4668000     -0.1080000      0.3142000    
 H   0.4551000      -3.720000      0.9936000    
 H  -3.4000000E-03  -2.068600       1.280300    
 H    2.810100      -3.207600       1.040900    
 H    2.072900      -2.332000       2.389200    
 H   -1.559900      -1.859900      -1.429000    
 H   -1.549600     -0.5072000      -2.509700    
 H  -0.9231000       1.853100      -1.235900    
 H   0.3538000       1.288800      -2.280100    
 H   0.6541000       1.807500     -0.5721000    
 H    2.454100      -3.307700      -1.356800    
 H    1.139000      -3.314500      -2.545100    
 H    1.098900      -4.445200      -1.205100    
 H    2.431700       1.117200      -1.827500    
 H    4.281400      -1.035900       2.233400    
 H   -2.883000      -1.948000      0.6023000    
 H   -3.053500       1.396500      -2.109500    
 H   -4.978600      -1.237600       1.629300    
 H   -5.139900       2.133900      -1.092400    
 H    2.913500       3.702500     -0.5200000    
 H    4.529300       4.387800     -0.8015000    
 H    4.152500       3.663400      0.7772000    
 H    7.589000       1.151100       1.562800    
 H    6.945100      0.8677000     -6.9499999E-02
 H    6.897400     -0.4366000       1.161900    


%chk=000045488-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000045488

0 1
O 4.612135 2.276873 -0.899053
O 5.750696 0.956169 1.464469
O -7.158606 0.473637 1.840982
O -7.488901 1.754651 -0.017976
N 0.649350 -2.468981 -0.695574
N -6.784831 0.933329 0.691030
C 0.868635 -1.020193 -0.982745
C -0.420962 -0.199203 -0.604061
C 2.161932 -0.496483 -0.330914
C 0.744515 -2.762857 0.756836
C 2.137031 -2.441149 1.359924
C 2.728509 -1.148534 0.802793
C -1.633634 -0.793518 -1.391152
C -0.290887 1.317382 -0.860890
C 1.466941 -3.368929 -1.539078
C 2.824856 0.634443 -0.869115
C 3.924786 -0.638396 1.365055
C -2.979297 -0.344731 -0.862725
C 4.002290 1.149658 -0.295502
C 4.572272 0.491964 0.832530
C -3.450444 -0.815076 0.396324
C -3.801145 0.555426 -1.594187
C -4.691555 -0.404914 0.913575
C -5.047776 0.981350 -1.097114
C -5.477531 0.494763 0.156997
C 4.659101 3.480023 -0.034977
C 6.965476 0.909708 0.617091
H 0.977964 -0.927477 -2.083734
H -0.611272 -0.338957 0.479650
H 0.494573 -3.827979 0.915526
H -0.029163 -2.170450 1.279457
H 2.838675 -3.271278 1.139083
H 2.062813 -2.387552 2.463366
H -1.535414 -1.895476 -1.325046
H -1.531552 -0.510062 -2.457581
H -1.244365 1.824453 -0.627287
H -0.052016 1.524440 -1.922677
H 0.496356 1.773078 -0.238035
H 2.568147 -3.239324 -1.419217
H 1.221190 -3.196214 -2.602339
H 1.215754 -4.417972 -1.298792
H 2.430606 1.146466 -1.753278
H 4.389212 -1.133366 2.226006
H -2.836403 -1.521926 0.966816
H -3.455901 0.923328 -2.567047
H -5.066263 -0.763291 1.876039
H -5.686981 1.673590 -1.651477
H 3.632665 3.835633 0.177077
H 5.205253 4.238480 -0.616249
H 5.183583 3.265621 0.913706
H 7.767721 1.345853 1.231554
H 6.824432 1.493250 -0.310452
H 7.212228 -0.139481 0.365688


