%chk=000046593.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046593

1 1
 O   -3.075200      -1.095200     -0.7387000    
 O   -2.684600      -1.762100       1.442300    
 N  -7.5599998E-02   3.524500      0.2666000    
 N   -3.964600      -3.126500      6.0400002E-02
 C  -0.8382000       2.321900      1.7000000E-03
 C  -0.2141000       1.170300     -0.4780000    
 C    1.271400       1.140900     -0.7358000    
 C    1.967300     -0.1182000     -0.2065000    
 C    3.485500     -9.3800001E-02 -0.4095000    
 C    1.048700       3.370300       1.337400    
 C   0.6496000       4.036200      -1.009700    
 C  -0.9812000       4.672900      0.7931000    
 C    4.134100      -1.380900      0.1045000    
 C   -2.213900       2.325200      0.2333000    
 C  -0.9658000      2.2000000E-02 -0.7268000    
 C    5.645900      -1.372600     -0.1279000    
 C   -2.341400      2.5100000E-02 -0.4958000    
 C   -2.965500       1.176700     -1.5799999E-02
 C    6.289700      -2.672200      0.3544000    
 C    7.796900      -2.654400      0.1557000    
 C   -3.203900      -1.988200      0.3499000    
 C   -4.185400      -4.138600       1.083400    
 C   -4.579400      -3.383500      -1.237900    
 H    1.427900       1.208600      -1.820200    
 H    1.848200       1.930600     -0.2809000    
 H    1.748900     -0.2354000      0.8631000    
 H    1.579200      -1.012200     -0.7072000    
 H    3.708100      3.1199999E-02  -1.476100    
 H    3.914300      0.7686000      0.1149000    
 H    1.079000       2.336800       1.694600    
 H   0.8075000       4.003400       2.198100    
 H    2.011400       3.694900      0.9314000    
 H   0.9504000       5.073100     -0.8212000    
 H    1.544000       3.481800      -1.276700    
 H  -7.5199999E-02   4.024300      -1.830800    
 H  -0.3422000       5.545900      0.9704000    
 H   -1.709600       4.936200      1.8999999E-02
 H   -1.437000       4.373500       1.742800    
 H    3.690800      -2.244400     -0.4062000    
 H    3.925900      -1.496200       1.175100    
 H   -2.781400       3.170700      0.6027000    
 H  -0.5109000     -0.8801000      -1.124400    
 H    5.854400      -1.235500      -1.196000    
 H    6.092500     -0.5213000      0.4002000    
 H   -4.037100       1.184300      0.1651000    
 H    6.070200      -2.824500       1.417600    
 H    5.864100      -3.523200     -0.1899000    
 H    8.236500      -3.593400      0.5063000    
 H    8.051600      -2.534100     -0.9021000    
 H    8.256900      -1.834000      0.7157000    
 H   -5.261100      -4.233800       1.258000    
 H   -3.694400      -3.876600       2.023900    
 H   -3.785900      -5.092400      0.7271000    
 H   -4.186500      -4.326000      -1.630300    
 H   -4.374500      -2.588500      -1.957400    
 H   -5.661600      -3.467300      -1.101600    


%chk=000046593-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046593

1 1
O -3.329537 -1.039990 -0.122060
O -1.680110 -2.754392 -0.249540
N -0.022744 3.671776 0.128749
N -3.976221 -3.244016 -0.351981
C -0.824705 2.356481 0.055441
C -0.248404 1.150006 -0.448415
C 1.187244 0.882610 -0.915735
C 2.004405 0.018291 0.091390
C 3.426766 -0.291204 -0.425831
C 1.226394 3.497775 1.005865
C 0.351677 4.138997 -1.287334
C -0.817094 4.821721 0.758523
C 4.235153 -1.188508 0.539071
C -2.175835 2.384666 0.481432
C -1.085877 0.003520 -0.505521
C 5.655328 -1.509040 0.020525
C -2.426944 0.030498 -0.067418
C -2.975938 1.233992 0.429533
C 6.460456 -2.417505 0.977935
C 7.876461 -2.736408 0.452773
C -2.891036 -2.421311 -0.250362
C -3.742018 -4.699696 -0.457249
C -5.385672 -2.807456 -0.341888
H 1.135002 0.321947 -1.868518
H 1.770255 1.791646 -1.145702
H 2.065920 0.526692 1.076134
H 1.461874 -0.928644 0.273875
H 3.355970 -0.791214 -1.413996
H 3.982292 0.655944 -0.596281
H 1.867412 2.711450 0.597065
H 0.895694 3.214376 2.015836
H 1.773454 4.453412 1.034473
H 0.918375 5.080792 -1.214207
H 0.956520 3.374077 -1.786217
H -0.579236 4.294170 -1.852114
H -0.156141 5.701176 0.790874
H -1.697879 5.051806 0.143146
H -1.117488 4.550184 1.780259
H 3.683573 -2.136857 0.704205
H 4.309995 -0.695082 1.530810
H -2.642191 3.291959 0.866443
H -0.667644 -0.932236 -0.880263
H 5.582927 -2.000505 -0.972021
H 6.214165 -0.563194 -0.140562
H -4.015813 1.256850 0.764914
H 6.534135 -1.928428 1.970801
H 5.902816 -3.362703 1.137591
H 8.428421 -3.388734 1.153166
H 7.831377 -3.253567 -0.524038
H 8.468816 -1.812090 0.315987
H -4.213570 -5.221722 0.395346
H -2.660818 -4.897714 -0.449579
H -4.177817 -5.085951 -1.396546
H -5.892437 -3.169295 -1.255391
H -5.448954 -1.713633 -0.305445
H -5.906052 -3.230919 0.537353


