%chk=000046311.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046311

0 1
 O   0.9964000      0.9917000       1.561900    
 O   0.1562000       2.310700     -0.1336000    
 N    4.067300      0.4325000     -0.3985000    
 C    2.713800      0.1930000      0.1010000    
 C    5.029400      0.4136000      0.7027000    
 C    4.424200     -0.5653000      -1.406300    
 C    2.321200       1.253300       1.117500    
 C   -2.442600       1.132400      0.4175000    
 C   -1.339100       1.212100       1.440500    
 C    6.433400      0.7215000      0.2105000    
 C    3.434500     -0.5596000      -2.558900    
 C   -2.721900     -5.5900000E-02 -0.2450000    
 C  -5.2000000E-03   1.588100      0.8404000    
 C   -1.967200      -1.264900      1.8300001E-02
 C   -3.174700       2.283600      0.1539000    
 C   -3.750300     -9.4200000E-02  -1.186600    
 C   -4.203100       2.245100     -0.7877000    
 C   -4.490900       1.056400      -1.457900    
 C  -0.8212000      -1.544200     -0.7241000    
 C   -2.388800      -2.144800       1.013500    
 C  -9.4499998E-02  -2.707600     -0.4707000    
 C   -1.662000      -3.308200       1.266900    
 C  -0.5148000      -3.589300      0.5248000    
 H    1.974300      0.2493000     -0.7040000    
 H    2.611500     -0.8062000      0.5457000    
 H    4.817300       1.203700       1.428000    
 H    5.023400     -0.5430000       1.239900    
 H    5.397300     -0.3327000      -1.851000    
 H    4.486700      -1.574600     -0.9805000    
 H    2.422600       2.270800      0.7200000    
 H    2.922700       1.200100       2.028100    
 H   -1.580700       1.973100       2.193900    
 H   -1.249900      0.2744000       1.998800    
 H    6.883000     -0.1201000     -0.3253000    
 H    6.453100       1.606400     -0.4350000    
 H    7.085600      0.9285000       1.066700    
 H    2.487600      -1.044400      -2.301900    
 H    3.231900      0.4552000      -2.918500    
 H    3.851300      -1.124600      -3.400600    
 H   -2.959400       3.216800      0.6671000    
 H   -3.989100      -1.011900      -1.719300    
 H   -4.779300       3.141000     -0.9995000    
 H   -5.291500       1.026800      -2.191100    
 H  -0.4788000     -0.8667000      -1.502700    
 H   -3.280400      -1.940000       1.601400    
 H   0.7999000      -2.925400      -1.047200    
 H   -1.988800      -3.994800       2.042400    
 H   5.1700000E-02  -4.494600      0.7228000    


%chk=000046311-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046311

0 1
O 1.188489 1.238380 0.839760
O 0.812251 -0.642326 -0.485754
N 4.840723 0.989165 -0.188079
C 3.620266 0.684451 0.597806
C 5.928763 1.621756 0.603589
C 5.287981 -0.135042 -1.050784
C 2.440332 1.518437 0.060396
C -2.028737 0.539648 0.569505
C -0.803672 -0.028266 1.295067
C 6.922240 2.428211 -0.255573
C 4.274612 -0.490895 -2.156083
C -3.066588 -0.284526 0.032962
C 0.459738 0.113792 0.452380
C -3.048579 -1.781690 0.071877
C -2.140832 1.951365 0.477280
C -4.194347 0.354727 -0.558526
C -3.257624 2.565064 -0.124857
C -4.295669 1.757295 -0.643176
C -1.928733 -2.535457 -0.378311
C -4.201917 -2.485853 0.518655
C -1.965473 -3.947874 -0.373280
C -4.235236 -3.896993 0.525499
C -3.115130 -4.635966 0.078174
H 3.359446 -0.390808 0.533584
H 3.769680 0.917387 1.670593
H 5.451989 2.313909 1.322792
H 6.490328 0.866229 1.211555
H 6.239483 0.161952 -1.526831
H 5.505209 -1.048697 -0.438847
H 2.261317 1.293484 -1.003490
H 2.613663 2.596077 0.201967
H -0.647684 0.519410 2.239473
H -0.946611 -1.096452 1.522576
H 7.496434 1.785302 -0.945878
H 6.381020 3.179732 -0.856725
H 7.649983 2.949568 0.393724
H 3.301477 -0.812307 -1.742657
H 4.100343 0.381364 -2.811277
H 4.665995 -1.319619 -2.775003
H -1.336600 2.569283 0.894757
H -4.986200 -0.271798 -0.984260
H -3.320095 3.657196 -0.185037
H -5.171316 2.215452 -1.116159
H -1.036761 -2.018618 -0.750333
H -5.067072 -1.919743 0.883575
H -1.094741 -4.508759 -0.731396
H -5.130646 -4.418281 0.882874
H -3.139398 -5.731565 0.080194


