%chk=000046127.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046127

1 1
 O    3.304700       1.035500     -0.5450000    
 O    3.461100      -1.001000      0.5660000    
 N   -1.598400      0.4979000     -0.6655000    
 N    5.154600     -0.2869000     -0.8495000    
 C   -2.778100      0.7683000      0.1910000    
 C   -1.510400      -1.011500     -0.9652000    
 C  -0.3086000      0.9920000      2.7200000E-02
 C   -1.686700       1.214000      -2.028400    
 C   -4.027300      0.2428000     -0.5006000    
 C   -1.359400      -1.771800      0.3439000    
 C   -5.278000      0.5404000      0.3256000    
 C   -1.221600      -3.273000      9.3599997E-02
 C   0.9309000      0.7885000     -0.5793000    
 C  -0.3839000       1.641400       1.259400    
 C    2.095000       1.234600      4.6200000E-02
 C   -6.536900      5.1800001E-02 -0.3728000    
 C   -1.033900      -4.039900       1.392900    
 C   0.7802000       2.087500       1.885100    
 C    2.019600       1.884100       1.278400    
 C    3.940200     -0.1743000     -0.2045000    
 C    6.037000      -1.420400     -0.6985000    
 H   -2.671900      0.3215000       1.184500    
 H   -2.881600       1.856500      0.2986000    
 H   -2.367000      -1.332800      -1.563700    
 H  -0.6324000      -1.175400      -1.601200    
 H  -0.7571000       1.071600      -2.585900    
 H   -1.863200       2.278300      -1.844700    
 H   -2.497200      0.7822000      -2.619900    
 H   -4.012300     -0.8427000     -0.6264000    
 H   -4.177000      0.6962000      -1.484200    
 H   -2.232300      -1.644900      0.9907000    
 H  -0.4823000      -1.438800      0.9086000    
 H   -5.362500       1.619500      0.4996000    
 H   -5.200200      5.8600001E-02   1.307400    
 H   -2.113300      -3.648400     -0.4221000    
 H  -0.3631000      -3.464100     -0.5609000    
 H    1.022400      0.2837000      -1.536400    
 H   -1.308200       1.842400       1.787800    
 H   -6.502000      -1.030200     -0.5350000    
 H   -6.663300      0.5412000      -1.343800    
 H   -7.418400      0.2749000      0.2363000    
 H   -1.889300      -3.896700       2.060900    
 H  -0.1301000      -3.711200       1.916000    
 H  -0.9377000      -5.111100       1.189800    
 H   0.7227000       2.594800       2.843800    
 H    2.922600       2.234700       1.770800    
 H    5.444300      0.4687000      -1.462800    
 H    5.608700      -2.173500     -3.3100002E-02
 H    6.208600      -1.853000      -1.687100    
 H    6.985600      -1.062000     -0.2914000    


%chk=000046127-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046127

1 1
O 3.475286 0.767070 0.248914
O 3.095290 -0.800926 -1.525387
N -1.449667 0.365503 -0.564539
N 5.243407 -0.190744 -0.782330
C -2.815941 0.778030 0.048128
C -1.352702 -1.188442 -0.651360
C -0.276534 0.924547 0.254575
C -1.349391 0.937345 -1.984994
C -4.066751 0.195768 -0.630482
C -1.436282 -1.913002 0.697760
C -5.339968 0.794383 0.027135
C -1.136139 -3.423947 0.511134
C 1.018913 0.551457 -0.163197
C -0.481502 1.794101 1.343435
C 2.133317 1.055544 0.547965
C -6.632514 0.212565 -0.582639
C -1.254727 -4.206168 1.835972
C 0.653128 2.290570 2.031730
C 1.955012 1.929682 1.647721
C 3.883639 -0.162049 -0.786333
C 6.017254 -1.028140 -1.711132
H -2.787440 0.468638 1.105127
H -2.845331 1.880715 0.004430
H -2.162346 -1.503862 -1.330470
H -0.393413 -1.410353 -1.146403
H -0.371286 0.673130 -2.409354
H -1.443169 2.032261 -1.930822
H -2.149963 0.511630 -2.606413
H -4.102931 -0.904405 -0.523005
H -4.093805 0.426357 -1.711930
H -2.442327 -1.804254 1.146888
H -0.706010 -1.484886 1.410169
H -5.335933 1.895846 -0.095230
H -5.323046 0.595296 1.117403
H -1.833345 -3.853799 -0.235950
H -0.114862 -3.546017 0.098974
H 1.212826 -0.118153 -1.002655
H -1.471418 2.101203 1.681805
H -6.686303 -0.882622 -0.442295
H -6.694784 0.420309 -1.666618
H -7.524250 0.654659 -0.106005
H -2.275102 -4.135838 2.256068
H -0.548238 -3.820279 2.593677
H -1.029826 -5.275712 1.682190
H 0.508965 2.966878 2.879372
H 2.833342 2.307981 2.177122
H 5.726993 0.399744 -0.103253
H 5.314297 -1.581173 -2.352278
H 6.667699 -0.404757 -2.349085
H 6.640478 -1.751682 -1.157335


