%chk=000046890.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046890

2 1
 O  -6.6799998E-02  0.4540000     -4.4199999E-02
 N   -2.734800     -0.4931000     -0.4065000    
 N    2.590500     -0.4773000     -0.3369000    
 C   -2.189600      0.7272000      -1.134500    
 C    2.052300     -2.3000000E-02  0.9695000    
 C   -1.091600       1.405400     -0.3217000    
 C   0.9475000       1.010900      0.7780000    
 C   -3.263400     -7.5700000E-02  0.9582000    
 C    3.739500      -1.475000     -0.1361000    
 C   -3.863700      -1.107600      -1.221400    
 C   -1.622300      -1.516300     -0.2285000    
 C    1.498700      -1.167600      -1.165900    
 C    3.126200      0.7104000      -1.148100    
 C  -0.4828000       2.627600     -0.9965000    
 C   0.3320000       1.511800       2.077900    
 C   -3.803700      -1.292700       1.676700    
 C    4.832000     -0.8192000      0.6799000    
 H   -1.803800      0.3802000      -2.100900    
 H   -3.028600       1.409800      -1.315200    
 H    1.676800     -0.9061000       1.500700    
 H    2.846500      0.4383000       1.562500    
 H   -1.561500       1.781500      0.5880000    
 H    1.418400       1.875800      0.3045000    
 H   -2.451600      0.3276000       1.564300    
 H   -4.036100      0.6868000      0.8125000    
 H    3.331600      -2.353200      0.3768000    
 H    4.110100      -1.773500      -1.123200    
 H   -3.500700      -1.252500      -2.244200    
 H   -4.147800      -2.078900     -0.8097000    
 H   -4.711700     -0.4162000      -1.221800    
 H   -1.042500      -1.328200      0.6765000    
 H   -2.084400      -2.502600     -0.1011000    
 H   -1.059600      -1.568000      -1.160200    
 H   0.9616000      -1.855700     -0.5133000    
 H   0.8972000     -0.4475000      -1.721000    
 H    2.008400      -1.767900      -1.929400    
 H    2.290300       1.251000      -1.598600    
 H    3.686100       1.382100     -0.4921000    
 H    3.763300      0.3254000      -1.950400    
 H   0.2060000       2.340600      -1.797300    
 H   5.4000001E-02   3.280300     -0.3018000    
 H   -1.271600       3.245800      -1.439900    
 H  -0.3520000      0.7729000       2.507300    
 H  -0.2102000       2.454800       1.962900    
 H    1.117400       1.707700       2.816700    
 H   -4.124500     -0.9882000       2.680600    
 H   -4.692700      -1.714000       1.200000    
 H   -3.066300      -2.085400       1.825400    
 H    5.690200      -1.501900      0.7122000    
 H    5.210400      0.1152000      0.2606000    
 H    4.552200     -0.6620000       1.724900    


%chk=000046890-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046890

2 1
O -0.012022 0.182018 -0.085740
N -3.137993 -0.578758 -0.243239
N 3.099671 -0.289021 -0.515800
C -2.236626 0.367017 -1.081859
C 2.235838 -0.297358 0.767752
C -1.109845 1.149765 -0.379406
C 1.038164 0.668832 0.856472
C -3.691921 0.171327 1.006212
C 4.420240 -1.085922 -0.229941
C -4.295158 -1.004940 -1.154727
C -2.363954 -1.826284 0.182375
C 2.371620 -1.013630 -1.651982
C 3.437516 1.129130 -0.963767
C -0.639227 2.274114 -1.327810
C 0.535361 0.684793 2.315840
C -4.830650 -0.541348 1.743924
C 5.425580 -0.403820 0.701736
H -1.799647 -0.255290 -1.882744
H -2.925390 1.094213 -1.545183
H 1.885817 -1.336679 0.895916
H 2.922106 -0.057483 1.595834
H -1.464276 1.602218 0.566697
H 1.340140 1.695295 0.569694
H -2.829829 0.311796 1.679329
H -4.024188 1.159553 0.641109
H 4.092644 -2.058124 0.179223
H 4.868566 -1.264400 -1.222932
H -3.880039 -1.374861 -2.104989
H -4.865398 -1.807573 -0.667756
H -4.950634 -0.140836 -1.342871
H -1.455902 -1.513108 0.714186
H -3.007336 -2.447134 0.821838
H -2.086394 -2.393296 -0.719737
H 2.302148 -2.083819 -1.401848
H 1.364281 -0.586671 -1.749456
H 2.950128 -0.889007 -2.580087
H 2.537321 1.603316 -1.380951
H 3.815593 1.711032 -0.111002
H 4.212607 1.075714 -1.743656
H -0.346086 1.873458 -2.314641
H 0.217821 2.822980 -0.902324
H -1.439932 3.018884 -1.482923
H 0.289742 -0.331777 2.671089
H -0.359611 1.320745 2.424136
H 1.300671 1.109082 2.989823
H -5.084613 0.069518 2.628461
H -5.751262 -0.624735 1.144739
H -4.551664 -1.539716 2.120794
H 6.280334 -1.093537 0.819673
H 5.833162 0.533491 0.289476
H 5.037425 -0.215363 1.717243


