%chk=000046623.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046623

1 1
 O    2.800400     -0.3607000      0.9603000    
 O    3.197900     -0.5844000      -1.319700    
 N   -1.748100       2.674700     -0.2431000    
 N    4.625600      -1.546600      0.2354000    
 C  -0.5805000       1.876100      6.8099998E-02
 C  -0.6633000      0.4975000      0.2017000    
 C   -1.982600     -0.2114000      2.5100000E-02
 C   -1.372100       3.949500      -1.049100    
 C   -2.493000       3.127000       1.044300    
 C   -2.830100       1.953200      -1.105200    
 C   -1.898100      -1.731200      0.2061000    
 C   0.6507000       2.509800      0.2359000    
 C   -3.231300      -2.440500     -5.1600002E-02
 C   0.4602000     -0.2611000      0.4999000    
 C    1.691600      0.3725000      0.6677000    
 C    1.786800       1.757900      0.5356000    
 C   -3.093900      -3.954400      0.1148000    
 C   -4.404400      -4.667800     -0.1774000    
 C    3.523700     -0.8161000     -0.1591000    
 C    5.560300      -2.144200     -0.6896000    
 H   -2.713400      0.1393000      0.7583000    
 H   -2.305900     -0.1746000      -1.012100    
 H   -2.294200       4.445000      -1.371000    
 H  -0.7835000       3.650300      -1.921900    
 H  -0.8390000       4.649600     -0.4001000    
 H   -2.803500       2.241200       1.604000    
 H   -3.360400       3.723600      0.7462000    
 H   -1.801000       3.731700       1.638500    
 H   -2.348400       1.476900      -1.964100    
 H   -3.462500       2.742000      -1.535600    
 H   -3.540800       1.390200     -0.5004000    
 H   -1.575200      -1.973100       1.227100    
 H   -1.165100      -2.158600     -0.4912000    
 H   0.7877000       3.583000      0.1748000    
 H   -3.578100      -2.213300      -1.067000    
 H   -3.990300      -2.059300      0.6421000    
 H   0.4522000      -1.337500      0.6226000    
 H    2.742200       2.257500      0.6716000    
 H   -2.320700      -4.335900     -0.5622000    
 H   -2.775100      -4.189300       1.137000    
 H   -4.732600      -4.480600      -1.204800    
 H   -4.284100      -5.748300     -5.0799999E-02
 H   -5.193700      -4.331700      0.5025000    
 H    4.788200      -1.671300       1.229800    
 H    5.564400      -3.223600     -0.5204000    
 H    6.553900      -1.741500     -0.4781000    
 H    5.286900      -1.932100      -1.725800    


%chk=000046623-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046623

1 1
O 3.238937 0.142566 -0.049455
O 2.744117 -2.133915 -0.629857
N -1.934934 2.676369 -0.121061
N 4.925652 -1.354942 -0.211113
C -0.598042 1.906960 -0.098962
C -0.510325 0.536262 -0.492677
C -1.631557 -0.427732 -0.899003
C -1.804321 4.114000 0.394663
C -2.969301 1.997882 0.789867
C -2.451465 2.786762 -1.564683
C -1.957788 -1.478519 0.204649
C 0.563604 2.617038 0.295242
C -3.075094 -2.453937 -0.228099
C 0.777563 -0.064427 -0.480851
C 1.931823 0.644965 -0.084393
C 1.821274 1.997833 0.310129
C -3.370353 -3.538485 0.834113
C -4.494857 -4.503917 0.403129
C 3.574167 -1.246114 -0.334463
C 5.632942 -2.625686 -0.428597
H -2.572826 0.065277 -1.198794
H -1.295160 -0.980507 -1.796586
H -2.804455 4.571991 0.355747
H -1.119857 4.683338 -0.249073
H -1.444595 4.104704 1.433107
H -3.164442 0.978434 0.444552
H -3.899266 2.587623 0.766848
H -2.557981 1.969014 1.809543
H -1.703979 3.339294 -2.152452
H -3.412126 3.325873 -1.559796
H -2.582742 1.786834 -1.991722
H -2.248526 -0.971214 1.147933
H -1.038645 -2.048638 0.438777
H 0.527018 3.663025 0.601231
H -2.785938 -2.945988 -1.179651
H -4.008451 -1.889759 -0.441267
H 0.875548 -1.108345 -0.785253
H 2.715417 2.546532 0.616278
H -2.444066 -4.113813 1.032887
H -3.646271 -3.050923 1.791522
H -4.232229 -5.029077 -0.533981
H -4.681092 -5.270726 1.175819
H -5.444233 -3.962793 0.231116
H 5.448412 -0.515308 0.043060
H 6.166036 -2.938199 0.486252
H 6.357699 -2.533098 -1.256254
H 4.892509 -3.397111 -0.689319


