%chk=000046614.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046614

1 1
 O    1.832800      0.2458000     -0.7794000    
 O    2.234200      1.1200000E-02   1.487200    
 N   -2.732700      -1.165600     -1.8999999E-02
 N    3.976900     -0.3577000     -8.2999999E-03
 C   -1.688900     -4.9500000E-02 -0.1066000    
 C   -2.044200      -2.446100      0.4443000    
 C   -3.364700      -1.356000      -1.395100    
 C   -3.846200     -0.8381000      0.9738000    
 C   -2.101700       1.221800      0.1141000    
 C  -0.4229000     -0.4375000     -0.4028000    
 C   -1.136000       2.224900      2.9800000E-02
 C   0.5425000      0.5657000     -0.4875000    
 C   -3.510700       1.599200      0.4364000    
 C   0.1861000       1.896800     -0.2710000    
 C    2.659200     -3.3500001E-02  0.3333000    
 C    4.946500     -0.6702000       1.031600    
 C    4.469900     -0.4114000      -1.380800    
 H   -1.460000      -2.244100       1.348200    
 H   -2.819300      -3.184900      0.6781000    
 H   -1.449400      -2.875700     -0.3672000    
 H   -2.581200      -1.646400      -2.102400    
 H   -4.109700      -2.154000      -1.317700    
 H   -3.837600     -0.4248000      -1.717100    
 H   -4.704600     -0.3478000      0.5147000    
 H   -4.281800      -1.802500       1.272700    
 H   -3.425100     -0.4369000       1.900200    
 H  -9.6600004E-02  -1.445700     -0.6155000    
 H   -1.393100       3.267500      0.1973000    
 H   -3.585600       2.694500      0.3373000    
 H   -4.230200       1.284900     -0.3227000    
 H   -3.804000       1.460300       1.478600    
 H   0.9336000       2.682900     -0.3349000    
 H    4.504200     -0.6077000       2.029000    
 H    5.775600      4.0199999E-02  0.9650000    
 H    5.320000      -1.685700      0.8710000    
 H    4.836700      -1.422400      -1.580900    
 H    5.291800      0.3028000      -1.485200    
 H    3.694400     -0.1664000      -2.108900    


%chk=000046614-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046614

1 1
O 1.967548 0.566966 -0.316996
O 1.994564 -1.726886 0.326877
N -2.696562 -1.151656 0.326117
N 3.976508 -0.531794 -0.068776
C -1.746947 0.020197 -0.016933
C -1.952908 -2.398502 0.827963
C -3.461188 -1.578813 -0.935188
C -3.666219 -0.760236 1.449186
C -2.245197 1.308463 -0.377040
C -0.368037 -0.273672 0.012558
C -1.252473 2.276921 -0.703514
C 0.572078 0.729806 -0.315218
C -3.689364 1.801292 -0.411940
C 0.126152 2.017918 -0.678642
C 2.623099 -0.678499 0.013409
C 4.830354 -1.699547 0.235906
C 4.679533 0.712126 -0.441241
H -1.369656 -2.147424 1.724934
H -2.713133 -3.154973 1.075777
H -1.292736 -2.789631 0.042154
H -2.727445 -1.904480 -1.686735
H -4.139779 -2.407073 -0.677126
H -4.035173 -0.732203 -1.328573
H -4.329625 0.043329 1.115001
H -4.264832 -1.644340 1.718325
H -3.074827 -0.423144 2.313099
H 0.039113 -1.246182 0.279997
H -1.590630 3.279230 -0.986712
H -3.751533 2.697495 -1.050144
H -4.425435 1.085628 -0.814540
H -4.036082 2.110306 0.592858
H 0.853524 2.791778 -0.936778
H 4.197108 -2.557132 0.503121
H 5.502870 -1.464392 1.080616
H 5.443775 -1.958908 -0.645941
H 5.299792 0.535327 -1.339037
H 5.341463 1.028718 0.385585
H 3.960499 1.511886 -0.652809


