%chk=000046187.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046187

0 1
 O   -2.861400       3.530400       1.090000    
 O   -3.495200      0.8519000      0.6959000    
 O    4.526700      0.5925000      -1.796900    
 O   -4.430100       1.021300      -1.814300    
 N  -2.6300000E-02   1.302600      0.2240000    
 N    2.608100      0.1986000      0.2366000    
 C   0.7030000       1.108000      -1.035300    
 C   0.9149000       1.637900       1.299300    
 C    1.720200     -2.8600000E-02 -0.9106000    
 C    1.940400      0.5196000       1.501700    
 C   -1.032600       2.353500      7.6600000E-02
 C   -1.885500       2.514200       1.337300    
 C    3.844400     -0.4569000      0.2511000    
 C   -2.610100       1.233000       1.744600    
 C    4.799900     -0.2571000     -0.7667000    
 C    4.170200      -1.344500       1.296800    
 C    6.028600     -0.9168000     -0.7393000    
 C    5.398900      -2.004300       1.324100    
 C    6.328100      -1.790500      0.3061000    
 C   -3.726900     -0.4889000      0.5434000    
 C   -4.015500      -1.021200     -0.7097000    
 C    4.899100       1.958300      -1.625900    
 C   -3.668000      -1.313400       1.663200    
 C   -4.247000      -2.390200     -0.8443000    
 C   -3.899300      -2.682400       1.528600    
 C   -4.079700     -0.1722000      -1.891200    
 C   -4.188900      -3.220600      0.2749000    
 C   -3.715700     -0.7343000      -3.260000    
 H    1.218600       2.031000      -1.333500    
 H   1.1000000E-03  0.8510000      -1.838100    
 H   0.4128000       1.756100       2.263600    
 H    1.436200       2.579600       1.080500    
 H    2.257500     -0.1131000      -1.859700    
 H    1.194000     -0.9816000     -0.7659000    
 H    1.438300     -0.3735000       1.895700    
 H    2.669300      0.8575000       2.248900    
 H  -0.5705000       3.319000     -0.1720000    
 H   -1.694300       2.123800     -0.7692000    
 H   -1.288200       2.883500       2.175800    
 H   -3.214300       1.425300       2.639300    
 H   -1.864700      0.4624000       1.974300    
 H    3.468000      -1.548400       2.101300    
 H   -3.385000       3.639300       1.902300    
 H    6.757100     -0.7560000      -1.529400    
 H    5.631300      -2.687000       2.136100    
 H    7.284300      -2.305000      0.3268000    
 H    4.602400       2.508600      -2.523000    
 H    4.386000       2.394900     -0.7632000    
 H    5.983000       2.047400      -1.503000    
 H   -3.481100     -0.9346000       2.663400    
 H   -4.488800      -2.836800      -1.804700    
 H   -3.862900      -3.328400       2.401000    
 H   -4.374100      -4.285800      0.1714000    
 H   -4.604600      -1.163200      -3.728800    
 H   -2.927800      -1.487500      -3.174000    
 H   -3.327600      7.5400002E-02  -3.885500    


%chk=000046187-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046187

0 1
O -2.981744 3.363600 1.464614
O -3.007754 0.536478 0.456571
O 4.269479 -0.208517 -2.012867
O -2.440083 0.522693 -2.243288
N 0.193878 1.585864 0.654933
N 2.869292 0.505466 0.453879
C 0.691697 1.042473 -0.634749
C 1.311544 2.164439 1.431396
C 1.752560 -0.035973 -0.377534
C 2.385871 1.099390 1.717647
C -0.966117 2.494527 0.507198
C -1.947791 2.341317 1.686049
C 4.090192 -0.224040 0.481914
C -2.509258 0.915876 1.785868
C 4.772543 -0.574580 -0.733108
C 4.711918 -0.611991 1.705023
C 5.962363 -1.326697 -0.709015
C 5.922114 -1.338695 1.724182
C 6.547351 -1.719259 0.516585
C -3.520381 -0.736027 0.261228
C -3.824961 -1.111691 -1.091764
C 4.316753 1.244657 -2.288306
C -3.797493 -1.631161 1.327937
C -4.468965 -2.359812 -1.306823
C -4.406641 -2.876519 1.070359
C -3.424472 -0.272520 -2.273076
C -4.758579 -3.243749 -0.247836
C -4.221362 -0.436658 -3.570693
H 1.139898 1.849186 -1.268796
H -0.160455 0.608911 -1.185782
H 0.930111 2.553893 2.394278
H 1.787754 3.019132 0.885001
H 2.165261 -0.400462 -1.331247
H 1.274698 -0.891486 0.152324
H 1.949379 0.324145 2.392356
H 3.234484 1.576504 2.240554
H -0.668071 3.565668 0.444434
H -1.513453 2.239233 -0.415196
H -1.424026 2.534611 2.651041
H -3.329372 0.867200 2.535299
H -1.688546 0.231291 2.076883
H 4.227106 -0.369855 2.655635
H -3.689511 3.274483 2.152007
H 6.425183 -1.575313 -1.669990
H 6.363109 -1.622578 2.686572
H 7.477012 -2.297771 0.524478
H 3.874950 1.370082 -3.289019
H 3.735082 1.807199 -1.534779
H 5.366630 1.595633 -2.292160
H -3.547650 -1.358971 2.357094
H -4.721295 -2.655803 -2.330100
H -4.612041 -3.556642 1.904611
H -5.239630 -4.206307 -0.447036
H -5.309728 -0.467457 -3.389458
H -3.936740 -1.373748 -4.087347
H -3.975793 0.404126 -4.237579


