%chk=000046026.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046026

1 1
 O    2.510400     -0.2316000      0.8104000    
 O    2.844500     -0.4062000      -1.472600    
 N   -3.007100     -0.5258000     -9.7599998E-02
 N    4.694800     -0.2259000     -7.4900001E-02
 C   -1.499600     -0.4285000      0.1491000    
 C   -3.502500      -1.970500     -8.2000002E-02
 C  -0.9363000      0.8035000      0.1505000    
 C   -3.319400      6.8999998E-02  -1.467700    
 C   -3.735500      0.2377000       1.004800    
 C   -1.696100       2.070000     -7.3700003E-02
 C  -0.8498000      -1.603000      0.3473000    
 C   -4.999200      -1.986400     -0.3036000    
 C   0.4385000      0.8716000      0.3772000    
 C   -1.226400       2.820400      -1.333200    
 C   -1.644800       3.008400       1.145700    
 C   0.5251000      -1.534900      0.5738000    
 C    1.169000     -0.2976000      0.5889000    
 C    3.323500     -0.2969000     -0.3445000    
 C    5.658400     -0.2806000      -1.164900    
 C    5.252600     -9.2699997E-02   1.267000    
 H   -3.009600      -2.526600     -0.8887000    
 H   -3.286300      -2.415900      0.8967000    
 H   -3.578200     -0.7404000      -2.160200    
 H   -4.163700      0.7621000      -1.417500    
 H   -2.445100      0.5225000      -1.929200    
 H   -3.084500      0.8891000       1.577400    
 H   -4.597400      0.7768000      0.6018000    
 H   -4.092900     -0.4837000       1.749900    
 H   -2.759200       1.952200     -0.2440000    
 H   -1.272700      -2.596900      0.3481000    
 H   -5.337100      -3.029400     -0.3285000    
 H   -5.564700      -1.508000      0.5009000    
 H   -5.318600      -1.542300      -1.249800    
 H   0.9564000       1.827100      0.3932000    
 H   -1.203300       2.183900      -2.222000    
 H  -0.2172000       3.228300      -1.204100    
 H   -1.890900       3.666200      -1.543600    
 H   -1.900400       2.506800       2.083300    
 H   -2.338500       3.846300       1.011900    
 H  -0.6446000       3.437500       1.276700    
 H    1.089900      -2.448800      0.7379000    
 H    5.166000     -0.3816000      -2.135300    
 H    6.317700      -1.139500      -1.009300    
 H    6.248500      0.6404000      -1.159600    
 H    5.905900     -0.9484000       1.460500    
 H    4.478200     -5.8600001E-02   2.035500    
 H    5.837100      0.8308000       1.312200    


%chk=000046026-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046026

1 1
O 2.554837 -0.626520 0.273116
O 3.118948 1.624728 -0.271487
N -3.212180 -0.549748 0.010015
N 4.765797 0.024822 0.217139
C -1.665461 -0.481976 0.056484
C -3.744100 -1.985700 0.323085
C -0.960618 0.738646 -0.191444
C -3.698106 -0.191223 -1.402851
C -3.796744 0.384098 1.080621
C -1.535017 2.134787 -0.535558
C -0.952050 -1.670690 0.355213
C -5.269522 -2.140306 0.297473
C 0.456968 0.698124 -0.120034
C -1.043594 2.614894 -1.930473
C -1.175902 3.173677 0.564064
C 0.448473 -1.682446 0.416393
C 1.162422 -0.487064 0.177416
C 3.483761 0.463391 0.042189
C 5.866900 0.991951 0.025057
C 5.159724 -1.349110 0.582514
H -3.285672 -2.650782 -0.426422
H -3.354825 -2.243919 1.321116
H -3.411383 -1.011772 -2.077500
H -4.790103 -0.065126 -1.394615
H -3.221274 0.733685 -1.740079
H -3.347618 1.378217 0.999634
H -4.885358 0.456419 0.947543
H -3.557904 -0.041880 2.066626
H -2.637675 2.112208 -0.590225
H -1.454209 -2.617573 0.549127
H -5.487265 -3.199143 0.525744
H -5.786042 -1.540479 1.063946
H -5.715786 -1.932495 -0.688322
H 1.030340 1.606997 -0.301845
H -1.304434 1.899249 -2.732480
H 0.051525 2.747038 -1.949117
H -1.502006 3.589743 -2.174485
H -1.540853 2.866521 1.562081
H -1.624619 4.152588 0.318065
H -0.084675 3.316266 0.641571
H 0.992148 -2.602162 0.646330
H 5.449443 1.973328 -0.240833
H 6.535564 0.648422 -0.785213
H 6.454685 1.085335 0.956384
H 5.800748 -1.778840 -0.209519
H 4.273652 -1.981591 0.710421
H 5.733961 -1.334686 1.527334


