%chk=000044377.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000044377

0 1
 O    4.020000      0.1343000      0.7802000    
 O    5.947500      0.2693000     -0.3748000    
 O    3.961000      0.3795000      -1.539000    
 N   -1.530500      0.1519000      0.8188000    
 N   -1.965400      0.2785000     -0.3493000    
 C    1.951500      -1.071900      0.6660000    
 C    2.657500      0.1249000      0.7876000    
 C   0.5568000      -1.063100      0.6762000    
 C  -0.1251000      0.1427000      0.8081000    
 C   -4.088100     -0.8997000     -0.4584000    
 C   -3.365700      0.2873000     -0.3383000    
 C    1.968700       1.330700      0.9194000    
 C   0.5737000       1.339500      0.9298000    
 C    2.672600      -2.371700      0.5242000    
 C   -5.482700     -0.8719000     -0.4454000    
 C   -4.037800       1.502300     -0.2050000    
 C   -3.391200      -2.213100     -0.6023000    
 C   -6.154700      0.3432000     -0.3121000    
 C   -5.432300       1.530300     -0.1919000    
 C    4.589500      0.2727000     -0.4934000    
 C    6.674800      0.4042000      -1.600200    
 H  -3.9999999E-04  -1.992000      0.5810000    
 H    2.511800       2.267000       1.015600    
 H   4.5000002E-02   2.283200       1.033900    
 H    3.123100      -2.449000     -0.4705000    
 H    3.457100      -2.464900       1.282600    
 H    1.998700      -3.225400      0.6553000    
 H   -6.060700      -1.787600     -0.5366000    
 H   -3.484500       2.433200     -0.1116000    
 H   -2.656500      -2.175300      -1.413600    
 H   -2.884700      -2.479300      0.3310000    
 H   -4.091500      -3.020400     -0.8426000    
 H   -7.240500      0.3651000     -0.3016000    
 H   -5.955700       2.476300     -8.8200003E-02
 H    6.436400       1.358800      -2.078900    
 H    6.448100     -0.4315000      -2.269000    
 H    7.742500      0.3863000      -1.365500    


%chk=000044377-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000044377

0 1
O 4.133289 0.415364 0.630881
O 6.231274 0.175375 -0.053634
O 4.531456 -0.005436 -1.663359
N -1.497649 0.863351 0.352546
N -2.201593 -0.202525 0.064604
C 1.965736 -0.718486 0.190998
C 2.706183 0.463985 0.470364
C 0.562165 -0.595811 0.146362
C -0.081083 0.652579 0.376733
C -4.404366 -1.150825 -0.291637
C -3.619429 -0.001000 0.044077
C 2.096502 1.707580 0.719378
C 0.693560 1.804723 0.669833
C 2.651475 -2.049089 -0.039836
C -5.813043 -1.005144 -0.323965
C -4.244551 1.245821 0.335353
C -3.756697 -2.485856 -0.605532
C -6.433103 0.230982 -0.034872
C -5.644041 1.361244 0.296295
C 4.922786 0.172276 -0.492782
C 7.236329 -0.053271 -1.120927
H -0.063235 -1.469594 -0.062485
H 2.724049 2.573149 0.949440
H 0.177421 2.751893 0.852629
H 3.107469 -2.081753 -1.046619
H 3.458827 -2.219876 0.695387
H 1.930526 -2.879211 0.038277
H -6.429880 -1.874479 -0.579667
H -3.605157 2.097456 0.587210
H -3.057997 -2.401168 -1.456322
H -3.162274 -2.852560 0.250052
H -4.521317 -3.242611 -0.851946
H -7.525367 0.314010 -0.067078
H -6.124956 2.319678 0.520807
H 7.158108 0.729668 -1.893500
H 7.084079 -1.042597 -1.583928
H 8.202805 -0.003445 -0.601640


