%chk=000047858.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047858

0 1
 O   0.3540000      -1.090700     -0.1993000    
 O   -1.521000       3.355700     -3.9799999E-02
 O   0.7871000       1.636500     -0.4728000    
 O   -4.270200     -0.3151000      0.8421000    
 O   -2.749500      -2.767600      -1.720300    
 N    3.798100     -0.6339000     -4.4500001E-02
 N   -2.151700      -2.081400      0.4533000    
 C    4.926300      -1.002100      0.8224000    
 C    4.241100      0.2096000      -1.163500    
 C    5.613000      0.2402000       1.391700    
 C    4.905300       1.491700     -0.6589000    
 C    6.064600       1.182300      0.2814000    
 C    3.123500      -1.832200     -0.5427000    
 C    2.211900      -2.412800      0.5335000    
 C    1.130300      -1.422500      0.9436000    
 C  -0.6847000     -0.2166000     -8.9999996E-03
 C   -1.952800     -0.7021000      0.3204000    
 C  -0.4473000       1.153700     -0.1520000    
 C   -2.815800       1.552700      0.3800000    
 C   -1.539000       1.996000      5.1199999E-02
 C   -3.031700      0.1704000      0.5189000    
 C   -3.613100       2.722000      0.4932000    
 C   -2.781400       3.785500      0.2297000    
 C   -2.525300      -2.996100     -0.5361000    
 C   0.8935000       2.390600      -1.677800    
 C   -5.331000     -1.7899999E-02 -5.9099998E-02
 C   -2.634100      -4.396000      1.4200000E-02
 H    4.588500      -1.602900       1.673200    
 H    5.662200      -1.603800      0.2725000    
 H    4.940900     -0.3381000      -1.808700    
 H    3.382700      0.4910000      -1.783500    
 H    4.921200      0.7682000       2.060400    
 H    6.476900     -5.8200002E-02   1.996300    
 H    5.266100       2.081200      -1.509400    
 H    4.163300       2.107400     -0.1346000    
 H    6.880900      0.7168000     -0.2844000    
 H    6.458000       2.109800      0.7116000    
 H    2.509400      -1.592700      -1.420500    
 H    3.843200      -2.590000     -0.8783000    
 H    1.731000      -3.306200      0.1149000    
 H    2.771900      -2.742600       1.414100    
 H   0.4893000      -1.891900       1.699600    
 H    1.563300     -0.5184000       1.387100    
 H   -4.661300       2.794000      0.7441000    
 H   -2.112900      -2.421800       1.411700    
 H   -2.925600       4.855500      0.1980000    
 H   0.3238000       1.925100      -2.489100    
 H   0.5580000       3.419100      -1.518300    
 H    1.946400       2.422700      -1.969900    
 H   -5.886000      0.8561000      0.2912000    
 H   -4.974500      0.1415000      -1.082900    
 H   -6.015400     -0.8713000     -6.7199998E-02
 H   -2.818100      -5.101200     -0.8010000    
 H   -1.703300      -4.673700      0.5171000    
 H   -3.463300      -4.447100      0.7252000    


%chk=000047858-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047858

0 1
O 0.254006 -1.043848 0.526716
O -1.870709 3.474289 0.422390
O 0.678670 1.817347 0.599563
O -4.534101 -0.496488 0.249097
O -3.553758 -2.477559 -1.609410
N 3.960639 -0.806170 -0.003660
N -2.136880 -2.126322 0.233181
C 5.246987 -1.010300 0.707543
C 4.175257 -0.331390 -1.393966
C 6.068895 0.293879 0.760753
C 4.959083 0.997412 -1.405547
C 6.306302 0.845873 -0.663308
C 3.057568 -1.979361 0.083141
C 2.279478 -2.023846 1.419258
C 1.319533 -0.843709 1.564185
C -0.799046 -0.114207 0.441576
C -2.102874 -0.704185 0.266609
C -0.615840 1.293509 0.446820
C -3.098419 1.511830 0.228293
C -1.795329 2.062558 0.346852
C -3.267737 0.100219 0.190404
C -4.017659 2.641347 0.254436
C -3.256197 3.782536 0.363737
C -2.827200 -2.927432 -0.678156
C 1.026325 2.981010 -0.244034
C -5.426565 -0.269558 -0.914689
C -2.647092 -4.427909 -0.447639
H 5.035953 -1.363145 1.734075
H 5.858278 -1.808286 0.204973
H 4.736835 -1.088877 -2.004351
H 3.185500 -0.193874 -1.867108
H 5.513403 1.040733 1.360410
H 7.032522 0.101458 1.271041
H 5.122270 1.321543 -2.451601
H 4.345896 1.771637 -0.903070
H 6.956549 0.143309 -1.225333
H 6.838886 1.814924 -0.621401
H 2.319417 -1.910330 -0.736535
H 3.613133 -2.940705 -0.055275
H 1.720032 -2.977966 1.487892
H 2.983273 -1.999663 2.274375
H 0.830838 -0.823173 2.558638
H 1.835774 0.109303 1.373596
H -5.103813 2.602987 0.223851
H -1.363044 -2.566482 0.739816
H -3.491793 4.841644 0.417575
H 0.843888 2.753864 -1.311202
H 0.448314 3.871606 0.053910
H 2.101198 3.141651 -0.070156
H -5.575269 0.809670 -1.104851
H -4.995328 -0.773190 -1.794170
H -6.383047 -0.737052 -0.635464
H -2.550884 -4.930953 -1.423132
H -1.773855 -4.675609 0.181362
H -3.551563 -4.826145 0.046991


