%chk=000046139.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046139

0 1
 O    2.672100      0.7627000     -5.5300001E-02
 O   -5.024600      0.8917000      0.5360000    
 O    1.235800     -0.7782000      0.8350000    
 N    6.216400     -0.2276000      0.1538000    
 N   0.4766000       1.229700     -9.8800004E-02
 C    6.146500      -1.517700     -0.5465000    
 C    7.461400      0.4844000     -0.1671000    
 C    7.329000      -2.412900     -0.1730000    
 C    8.686900     -0.3455000      0.2191000    
 C    8.658400      -1.717800     -0.4440000    
 C    5.055100      0.5978000     -0.1774000    
 C    3.769800     -7.9700001E-02  0.2701000    
 C   -7.689900      -1.696500     -6.0100000E-02
 C   -7.020200     -0.3252000     -5.7000001E-03
 C    1.423300      0.2989000      0.2826000    
 C   -9.103800      -1.602700     -0.6329000    
 C   -5.596300     -0.4156000      0.5244000    
 C  -0.9264000       1.158300      5.7300001E-02
 C   -1.733200       2.193600     -0.3899000    
 C   -3.675700      0.9794000      0.3779000    
 C   -9.761400      -2.970700     -0.7201000    
 C   -3.116000       2.103800     -0.2289000    
 C   -1.470200      3.4899998E-02  0.6626000    
 C   -2.852900     -5.4900002E-02  0.8239000    
 C   -1.160800       3.409700      -1.043000    
 H    5.259900      -2.091300     -0.2645000    
 H    6.118900      -1.374700      -1.634700    
 H    7.506200      0.7307000      -1.236200    
 H    7.502500       1.429900      0.3871000    
 H    7.267200      -2.680800      0.8895000    
 H    7.280100      -3.348600     -0.7417000    
 H    9.600300      0.1861000     -7.0699997E-02
 H    8.719700     -0.4669000       1.309400    
 H    8.798300      -1.604500      -1.526000    
 H    9.486700      -2.332000     -7.4100003E-02
 H    5.006000      0.8208000      -1.251800    
 H    5.123500       1.569000      0.3298000    
 H    3.597400      -1.025900     -0.2490000    
 H    3.786600     -0.2558000       1.352600    
 H   -7.089400      -2.373900     -0.6795000    
 H   -7.727700      -2.128500      0.9473000    
 H   -7.005700      0.1299000      -1.004200    
 H   -7.602100      0.3573000      0.6262000    
 H   -9.717100     -0.9466000     -4.4000000E-03
 H   -9.071900      -1.156400      -1.633700    
 H   -5.035100      -1.094000     -0.1313000    
 H   -5.598900     -0.8133000       1.545800    
 H   0.8443000       2.064400     -0.5458000    
 H   -9.189400      -3.640500      -1.370100    
 H   -9.837000      -3.433300      0.2692000    
 H   -10.77180      -2.880000      -1.130800    
 H   -3.767300       2.903800     -0.5723000    
 H  -0.9045000     -0.8038000       1.040300    
 H   -3.246800     -0.9335000       1.326500    
 H  -0.4843000       3.932100     -0.3584000    
 H   -1.942000       4.122300      -1.330200    
 H  -0.6208000       3.138300      -1.956200    


%chk=000046139-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046139

0 1
O 2.772052 0.591958 -0.133764
O -5.097730 0.630575 -0.436693
O 1.321326 -1.207763 0.337404
N 6.407223 -0.248465 0.141056
N 0.551502 0.943336 -0.316469
C 6.728337 -1.325116 -0.833293
C 7.577515 0.637181 0.375244
C 7.904551 -2.189741 -0.337119
C 8.780567 -0.167146 0.909159
C 9.147076 -1.313218 -0.060971
C 5.180293 0.502526 -0.211582
C 3.927879 -0.271197 0.221460
C -8.171224 -1.565599 0.102509
C -7.309184 -0.328783 -0.240100
C 1.500986 -0.011528 -0.003947
C -9.686754 -1.295488 -0.039030
C -5.812426 -0.613892 -0.100722
C -0.867177 0.798699 -0.328822
C -1.647596 1.946097 -0.683391
C -3.692823 0.607468 -0.378167
C -10.550109 -2.527802 0.306033
C -3.050335 1.827448 -0.701364
C -1.506839 -0.421124 -0.005458
C -2.914602 -0.520656 -0.028843
C -0.986061 3.268848 -1.033968
H 5.833163 -1.956819 -0.977926
H 6.990410 -0.888417 -1.834560
H 7.882613 1.165841 -0.567535
H 7.285174 1.411860 1.108450
H 7.599603 -2.705017 0.593948
H 8.132969 -2.966056 -1.092532
H 9.641535 0.513287 1.055461
H 8.513060 -0.590117 1.896754
H 9.513030 -0.883092 -1.016570
H 9.969972 -1.925154 0.354182
H 5.113769 0.734514 -1.302812
H 5.190733 1.469082 0.324691
H 3.821368 -1.242921 -0.291888
H 3.933461 -0.448650 1.311047
H -7.889868 -2.412368 -0.558184
H -7.956380 -1.894694 1.140865
H -7.516099 0.001584 -1.276190
H -7.576362 0.514446 0.425529
H -9.967988 -0.448113 0.618706
H -9.902384 -0.968694 -1.076550
H -5.496221 -1.423542 -0.792288
H -5.561114 -0.919007 0.937344
H 0.935036 1.857045 -0.563047
H -10.308052 -3.379991 -0.356829
H -10.376477 -2.854474 1.348759
H -11.628159 -2.309768 0.195620
H -3.674298 2.686718 -0.968044
H -0.897736 -1.286553 0.263974
H -3.379823 -1.476995 0.225776
H -0.382239 3.667964 -0.194049
H -1.743648 4.031214 -1.277403
H -0.319792 3.180466 -1.915759


