%chk=000046316.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046316

0 1
 O    2.346600      0.2813000     -0.1750000    
 O    1.922400       2.413800     -0.9311000    
 N    5.924900     -0.5698000      6.3199997E-02
 N   -7.995800      -1.090800      0.4529000    
 C    4.477400     -0.7508000      0.1656000    
 C    6.621900      -1.796700      0.4474000    
 C    6.360600      0.5486000      0.8988000    
 C    3.746500      0.5076000     -0.2743000    
 C    6.181300      -2.970100     -0.4111000    
 C    7.853800      0.7903000      0.7577000    
 C   -2.548700      0.2868000     -0.1116000    
 C   0.1133000      0.9594000     -0.3864000    
 C   -3.944300     -6.6299997E-02  3.4000002E-02
 C    1.545300       1.321500     -0.5360000    
 C   -2.143300       1.611300      5.2900001E-02
 C   -1.608200     -0.6976000     -0.4150000    
 C  -0.7977000       1.951300     -8.6000003E-02
 C  -0.2626000     -0.3577000     -0.5539000    
 C   -4.761900      0.6632000      0.8968000    
 C   -4.471800      -1.135900     -0.6891000    
 C   -6.107400      0.3232000       1.036500    
 C   -5.817300      -1.476100     -0.5495000    
 C   -6.635100     -0.7465000      0.3134000    
 H    4.169200      -1.024100       1.183900    
 H    4.117300      -1.550800     -0.4907000    
 H    7.699300      -1.696300      0.2803000    
 H    6.471900      -2.039500       1.507000    
 H    5.906800       1.488600      0.5746000    
 H    6.104100      0.3999000       1.955200    
 H    3.961300       1.360700      0.3744000    
 H    4.003700      0.7608000      -1.310000    
 H    6.880100      -3.803800     -0.2764000    
 H    6.179600      -2.718100      -1.477200    
 H    5.193200      -3.347900     -0.1305000    
 H    8.113000       1.758200       1.201800    
 H    8.163500      0.8210000     -0.2927000    
 H    8.450900      3.8600001E-02   1.283000    
 H   -2.843100       2.416200      0.2600000    
 H   -1.872500      -1.745800     -0.5244000    
 H  -0.4943000       2.986300      4.0899999E-02
 H   0.4489000      -1.141100     -0.7972000    
 H   -4.388600       1.484100       1.503000    
 H   -3.881500      -1.713000      -1.395600    
 H   -6.733500      0.8949000       1.716800    
 H   -6.218800      -2.307400      -1.123500    
 H   -8.377700      -1.867500     -7.0200004E-02
 H   -8.589500     -0.5636000       1.079300    


%chk=000046316-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046316

0 1
O 2.396378 0.114179 -0.125165
O 1.991594 2.293766 -0.851225
N 6.041816 -0.637441 0.303914
N -8.295018 -0.931700 0.449332
C 4.571381 -0.822652 0.381349
C 6.787803 -1.906110 0.092226
C 6.576734 0.181336 1.426745
C 3.857399 0.363484 -0.278354
C 6.660331 -2.443133 -1.346033
C 7.884138 0.913406 1.069015
C -2.678888 0.250203 -0.043283
C 0.115546 0.831740 -0.302886
C -4.126110 -0.054154 0.086402
C 1.551278 1.181306 -0.461786
C -2.227715 1.533096 -0.475201
C -1.687343 -0.730536 0.256790
C -0.858614 1.820572 -0.601386
C -0.315918 -0.450337 0.128593
C -5.078673 0.963675 0.378466
C -4.625513 -1.377832 -0.078556
C -6.449265 0.683413 0.503032
C -5.993477 -1.674707 0.035911
C -6.935931 -0.646015 0.331438
H 4.209377 -0.936641 1.430505
H 4.288282 -1.745151 -0.155065
H 7.854848 -1.704584 0.296838
H 6.469213 -2.694278 0.821325
H 5.811604 0.936767 1.686150
H 6.728012 -0.440504 2.345719
H 4.110233 1.329260 0.194545
H 4.104107 0.428858 -1.352341
H 7.249334 -3.371745 -1.465571
H 7.030825 -1.692107 -2.065125
H 5.612311 -2.676863 -1.608332
H 8.223032 1.535223 1.918648
H 7.725114 1.565123 0.192562
H 8.699742 0.208660 0.825428
H -2.960805 2.300321 -0.746738
H -1.996964 -1.714457 0.625485
H -0.516826 2.803306 -0.943055
H 0.432641 -1.210601 0.368487
H -4.736624 1.991195 0.546103
H -3.934018 -2.187675 -0.337215
H -7.151516 1.490867 0.744289
H -6.343189 -2.703636 -0.113918
H -8.640770 -1.879753 0.333543
H -8.966696 -0.196742 0.650395


