%chk=000046636.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046636

0 1
 O   0.5572000       1.525000     -0.3167000    
 O    1.474600      0.6690000       1.619700    
 N   -3.463100      0.2689000      8.2999999E-03
 C    3.983300      0.3917000      0.2229000    
 C   -4.735100      6.6799998E-02  0.7282000    
 C    3.537800      -1.054100     -3.4800000E-02
 C    5.309600      0.6899000     -0.4893000    
 C   -4.882000      -1.418100       1.112600    
 C   -3.331900     -0.5685000      -1.189300    
 C    4.624900      -2.055700      0.3480000    
 C    6.393800     -0.3147000     -0.1058000    
 C   -4.747800      -2.348700     -8.9100003E-02
 C   -3.459700      -2.052900     -0.8470000    
 C    5.944000      -1.751000     -0.3551000    
 C   -3.194600       1.670800     -0.2995000    
 C    2.901500       1.376200     -0.2171000    
 C   -5.988800      0.5726000     -2.3000001E-03
 C   -1.766200       1.837000     -0.8080000    
 C    1.590900       1.136700      0.4954000    
 C  -0.7485000       1.359000      0.2189000    
 H    4.143800      0.5087000       1.303800    
 H   -4.673800      0.6220000       1.674100    
 H    3.290500      -1.182900      -1.096600    
 H    2.634200      -1.303600      0.5305000    
 H    5.649600       1.701600     -0.2380000    
 H    5.163800      0.6645000      -1.576800    
 H   -5.844800      -1.591800       1.607600    
 H   -4.105800      -1.674800       1.846000    
 H   -2.348900     -0.4730000      -1.657500    
 H   -4.073700     -0.2954000      -1.949800    
 H   -4.751900      -3.392100      0.2453000    
 H   -5.607700      -2.226200     -0.7578000    
 H    4.776000      -2.032900       1.434300    
 H    4.298000      -3.069900      9.2399999E-02
 H    7.305200     -0.1093000     -0.6785000    
 H    6.647600     -0.1903000      0.9541000    
 H   -3.427000      -2.649900      -1.765500    
 H   -2.601300      -2.361600     -0.2363000    
 H    6.716800      -2.445400     -6.8999999E-03
 H    5.828900      -1.915100      -1.433700    
 H   -3.317900       2.283900      0.6021000    
 H   -3.886400       2.060600      -1.055700    
 H    3.208400       2.407300     -9.6000005E-03
 H    2.739400       1.281500      -1.298100    
 H   -6.120700      0.1061000     -0.9828000    
 H   -5.957000       1.657300     -0.1450000    
 H   -6.886000      0.3560000      0.5884000    
 H   -1.589200       1.378800      -1.786200    
 H   -1.589300       2.906600     -0.9874000    
 H  -0.8413000       1.945000       1.141000    
 H  -0.8923000      0.2988000      0.4541000    


%chk=000046636-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046636

0 1
O 0.599840 1.490254 -0.400966
O 1.457582 0.827754 1.661320
N -3.569057 0.215109 -0.195944
C 4.052686 0.357766 0.250460
C -4.717744 0.095098 0.755072
C 3.687099 -1.070231 -0.231007
C 5.460447 0.756805 -0.260053
C -4.826544 -1.376070 1.233318
C -3.671340 -0.686800 -1.370249
C 4.757417 -2.106645 0.186305
C 6.535239 -0.277300 0.152955
C -4.942100 -2.368538 0.052201
C -3.765129 -2.161688 -0.926880
C 6.160960 -1.701494 -0.322995
C -3.221056 1.612863 -0.546988
C 2.995250 1.397331 -0.194230
C -6.073871 0.633955 0.208277
C -1.740792 1.784010 -0.964665
C 1.645862 1.193877 0.476930
C -0.785234 1.354789 0.147826
H 4.069698 0.349346 1.360295
H -4.449965 0.713462 1.636434
H 3.595870 -1.063693 -1.338457
H 2.699604 -1.362649 0.175528
H 5.730761 1.760648 0.125776
H 5.436399 0.834913 -1.368206
H -5.694049 -1.476435 1.914107
H -3.915780 -1.616971 1.815408
H -2.771020 -0.548601 -1.995846
H -4.551623 -0.434062 -2.016231
H -4.951060 -3.408061 0.431389
H -5.902038 -2.218058 -0.481762
H 4.778198 -2.181406 1.293195
H 4.484652 -3.109242 -0.196885
H 7.521692 0.017292 -0.255445
H 6.632799 -0.278445 1.258391
H -3.878371 -2.808425 -1.818501
H -2.817759 -2.441980 -0.426375
H 6.919914 -2.431053 0.020885
H 6.167819 -1.728709 -1.432802
H -3.414365 2.239130 0.346958
H -3.864918 2.019665 -1.366644
H 3.345252 2.414986 0.077092
H 2.857999 1.386909 -1.290462
H -6.439602 0.048737 -0.653872
H -5.985439 1.688951 -0.109784
H -6.845176 0.586263 0.999124
H -1.520269 1.197372 -1.875765
H -1.563025 2.845785 -1.222050
H -0.872912 1.991091 1.048462
H -0.955703 0.306798 0.446854


