%chk=000046262.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046262

0 1
 O    1.941400      -4.170100     -3.2400001E-02
 O    3.213700      -1.727700      0.4909000    
 O    4.772000       2.350000      -2.362600    
 N  -0.9326000      -1.897400     -0.6037000    
 N   -3.286100     -0.3731000     -5.9400000E-02
 C   -2.117900      -2.031100      -1.459600    
 C   -1.343500      -1.633500      0.7807000    
 C   -2.956800     -0.7513000      -1.439400    
 C   -2.157600     -0.3407000      0.8760000    
 C  -0.1107000      -3.105000     -0.6735000    
 C    1.188300      -2.964000      0.1235000    
 C   -4.383200      0.4708000      0.1472000    
 C    2.051900      -1.789300     -0.3307000    
 C   -4.227800       1.722100      0.7764000    
 C   -5.676500      9.5399998E-02 -0.2683000    
 C   -5.320900       2.564000      0.9815000    
 C   -6.769600      0.9372000     -6.3299999E-02
 C    3.767300     -0.4901000      0.6818000    
 C   -6.591800       2.171600      0.5616000    
 C    3.651900      0.4775000     -0.3104000    
 C    4.215800       1.738300     -0.1154000    
 C    4.440000     -0.2116000       1.866900    
 C    4.096300       2.780700      -1.175300    
 C    4.891800       2.024200       1.070600    
 C    5.003900       1.049100       2.061800    
 C    2.640400       3.104000      -1.524900    
 H   -2.735800      -2.880200      -1.137200    
 H   -1.813500      -2.223200      -2.495600    
 H   -1.933800      -2.470400       1.177600    
 H  -0.4849000      -1.492900       1.443600    
 H   -3.858500     -0.9251000      -2.037800    
 H   -2.405300      6.9499999E-02  -1.916100    
 H   -1.512700      0.5190000      0.6523000    
 H   -2.514200     -0.2379000       1.908600    
 H  -0.6602000      -3.989300     -0.3223000    
 H   0.1516000      -3.316700      -1.719100    
 H   0.9969000      -2.895600       1.198900    
 H    1.463300     -0.8678000     -0.2523000    
 H    2.373300      -1.940200      -1.368100    
 H   -3.250900       2.067800       1.105400    
 H   -5.841700     -0.8676000     -0.7463000    
 H    2.771100      -4.062200      0.4635000    
 H   -5.182400       3.526300       1.465600    
 H   -7.759700      0.6307000     -0.3876000    
 H   -7.442900       2.827000      0.7213000    
 H    3.165800      0.2634000      -1.257600    
 H    4.529400     -0.9679000       2.641500    
 H    4.587400       3.706300     -0.8520000    
 H    5.336800       3.001400       1.238000    
 H    5.530200       1.271500       2.985400    
 H    2.601800       3.923000      -2.251900    
 H    2.134100       2.254100      -1.995500    
 H    2.072500       3.402000     -0.6376000    
 H    4.686600       3.060200      -3.021400    


%chk=000046262-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046262

0 1
O 1.902575 -3.872696 0.478222
O 3.024464 -1.322971 0.943091
O 3.702908 2.128441 -2.645148
N -1.168682 -1.842785 -0.194688
N -3.747808 -0.523242 -0.029287
C -2.084235 -1.811824 -1.362419
C -1.969672 -1.873657 1.054237
C -2.981967 -0.566344 -1.296503
C -2.884315 -0.639530 1.160744
C -0.176206 -2.942891 -0.272764
C 1.081773 -2.656548 0.565690
C -4.949780 0.226753 0.045693
C 1.856382 -1.443977 0.045783
C -5.308016 0.955871 1.221013
C -5.871113 0.242692 -1.047308
C -6.534751 1.649991 1.298472
C -7.086846 0.947916 -0.961334
C 3.958805 -0.303142 0.683202
C -7.437052 1.657802 0.212221
C 3.836837 0.620512 -0.381420
C 4.833520 1.606297 -0.567191
C 5.062399 -0.248353 1.567845
C 4.701540 2.637030 -1.685103
C 5.944742 1.662136 0.307555
C 6.050815 0.736391 1.371622
C 4.278992 4.023789 -1.145890
H -2.729010 -2.725810 -1.404406
H -1.480207 -1.771919 -2.287561
H -2.602173 -2.796474 1.099043
H -1.291729 -1.885660 1.926236
H -3.671614 -0.574204 -2.154104
H -2.337867 0.338922 -1.385257
H -2.255910 0.271370 1.300104
H -3.517330 -0.761545 2.056531
H -0.592067 -3.923260 0.060637
H 0.134868 -3.067277 -1.327003
H 0.812510 -2.464215 1.626526
H 1.229880 -0.533484 0.087886
H 2.202092 -1.619328 -0.993002
H -4.623636 1.006042 2.072878
H -5.655358 -0.324544 -1.958431
H 2.784513 -3.657809 0.879804
H -6.776807 2.200667 2.215282
H -7.773462 0.930952 -1.816051
H -8.385486 2.201167 0.275131
H 3.003895 0.593536 -1.087116
H 5.129025 -0.974522 2.383812
H 5.684976 2.733959 -2.195761
H 6.727951 2.415197 0.158246
H 6.911313 0.777961 2.048563
H 4.224449 4.768602 -1.963943
H 3.288907 3.954949 -0.661928
H 5.003139 4.394419 -0.398961
H 3.523829 2.829850 -3.320191


