%chk=000046878.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046878

0 1
 O    4.579400      0.3749000      3.7000000E-03
 N  -0.5295000      -1.076100     -8.9999998E-04
 N    2.497700     -0.7318000     -6.9999998E-04
 C   0.1855000      9.8200001E-02 -8.9999998E-04
 C  -0.7377000       1.143900     -6.0000003E-04
 C   -2.044300      0.5602000     -9.9999997E-05
 C   -1.881400     -0.8254000     -9.9999997E-05
 C    1.569100      0.3098000     -1.0000000E-03
 C  -0.2552000       2.469700     -6.9999998E-04
 C   4.0399998E-02  -2.409600     -1.4000000E-03
 C   -3.353800       1.085200      3.9999999E-04
 C   -2.962100      -1.714900      6.0000003E-04
 C    2.022500       1.631600     -5.0000002E-04
 C    1.125500       2.697200     -3.0000001E-04
 C   -4.444600      0.2084000      1.1000000E-03
 C   -4.249200      -1.170600      1.3000000E-03
 C    3.896100     -0.6439000       0.000000    
 C    4.541800      -2.006800       0.000000    
 H  -0.9422000       3.311300     -6.0000003E-04
 H   0.6244000      -2.542400     -0.9154000    
 H   0.6243000      -2.543000      0.9127000    
 H  -0.7440000      -3.167400     -1.8000000E-03
 H   -3.522400       2.158400      3.9999999E-04
 H   -2.835100      -2.791300      6.9999998E-04
 H    3.066000       1.914100     -6.0000003E-04
 H    1.498900       3.718000     -9.9999997E-05
 H   -5.454500      0.6097000      1.6000000E-03
 H   -5.110100      -1.834300      1.9000000E-03
 H    2.146100      -1.676000     -1.3000000E-03
 H    4.251700      -2.553400      0.9017000    
 H    5.630100      -1.901400     -1.7100001E-02
 H    4.226200      -2.566900     -0.8848000    


%chk=000046878-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046878

0 1
O 4.626758 0.424016 -0.002645
N -0.516010 -1.140471 -0.000248
N 2.562178 -0.716231 -0.000464
C 0.208072 0.084750 0.000052
C -0.738992 1.166266 0.000294
C -2.069467 0.577284 0.000070
C -1.898935 -0.846521 -0.000254
C 1.611938 0.352694 0.000141
C -0.306092 2.511542 0.000691
C 0.018621 -2.501881 -0.000374
C -3.370991 1.129570 0.000123
C -3.007606 -1.721775 -0.000498
C 2.021707 1.711146 0.000591
C 1.076708 2.767927 0.000860
C -4.482844 0.261829 -0.000145
C -4.298371 -1.148813 -0.000447
C 3.959622 -0.650863 -0.000386
C 4.627153 -2.030007 -0.000323
H -1.032264 3.330969 0.000854
H 0.617985 -2.711075 -0.908434
H 0.617782 -2.711322 0.907749
H -0.816970 -3.217361 -0.000599
H -3.514854 2.215686 0.000359
H -2.895940 -2.811213 -0.000723
H 3.091727 1.924464 0.000589
H 1.444464 3.799355 0.001166
H -5.498002 0.672603 -0.000122
H -5.174716 -1.806674 -0.000642
H 2.183614 -1.662077 -0.000897
H 4.368439 -2.603766 0.909464
H 5.716847 -1.887961 -0.026067
H 4.328040 -2.626689 -0.882537


