%chk=000046973.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046973

1 1
 O    1.560200      8.4500000E-02  0.7446000    
 O    1.962600     -0.3783000      -1.486400    
 N   -3.109000     -0.9650000      2.4000000E-02
 N    3.642800     -0.7854000      6.9499999E-02
 C   -1.960500      4.6700001E-02  4.0100001E-02
 C   -3.689800      -1.025500      -1.385900    
 C   -4.168400     -0.5213000       1.029000    
 C   -2.647400      -2.369000      0.4091000    
 C  -0.7371000     -0.4202000      0.3872000    
 C   -2.264200       1.323500     -0.2957000    
 C   0.3095000      0.5018000      0.4007000    
 C   6.9399998E-02   1.834500      6.6399999E-02
 C   -1.217400       2.245300     -0.2819000    
 C    1.178000       2.834400      7.4500002E-02
 C    2.367200     -0.3659000     -0.3245000    
 C    4.589700      -1.276900     -0.9212000    
 C    4.114300     -0.7632000       1.450300    
 H   -2.884700      -1.268700      -2.086800    
 H   -4.453600      -1.809600      -1.405000    
 H   -4.156200     -6.9700003E-02  -1.639700    
 H   -4.616500      0.4226000      0.7069000    
 H   -4.946200      -1.291000       1.064500    
 H   -3.697500     -0.4173000       2.011900    
 H   -2.267400      -2.363400       1.436100    
 H   -3.521600      -3.029000      0.3706000    
 H   -1.913800      -2.728500     -0.3201000    
 H  -0.4888000      -1.437200      0.6573000    
 H   -3.254300       1.667200     -0.5689000    
 H   -1.420000       3.279800     -0.5465000    
 H    1.849200       2.663500     -0.7732000    
 H   0.7993000       3.859800      2.3000001E-03
 H    1.751400       2.770400       1.005400    
 H    4.164600      -1.264600      -1.927900    
 H    4.866900      -2.303400     -0.6645000    
 H    5.479700     -0.6412000     -0.9030000    
 H    4.998100     -0.1210000       1.507500    
 H    4.383200      -1.781900       1.744300    
 H    3.357500     -0.3845000       2.139900    


%chk=000046973-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046973

1 1
O 1.734023 0.325047 0.225373
O 1.577097 -2.026842 -0.134640
N -3.115210 -0.960920 -0.217987
N 3.645374 -0.958136 0.162839
C -1.994003 0.067180 -0.025936
C -3.906998 -0.622529 -1.488518
C -4.049836 -0.931218 0.999179
C -2.587436 -2.389380 -0.365157
C -0.655351 -0.358511 0.000428
C -2.344552 1.424825 0.119667
C 0.358447 0.615024 0.177975
C 0.054184 1.999131 0.330406
C -1.309636 2.369041 0.296284
C 1.153192 3.018929 0.520047
C 2.285008 -1.002531 0.064880
C 4.401459 -2.220858 0.023203
C 4.445700 0.260350 0.394411
H -3.217312 -0.646941 -2.344825
H -4.709223 -1.365945 -1.617348
H -4.338311 0.382819 -1.393135
H -4.484715 0.071949 1.101583
H -4.848714 -1.675096 0.853385
H -3.459962 -1.169390 1.896277
H -2.035517 -2.674867 0.541419
H -3.452702 -3.056207 -0.499810
H -1.929442 -2.452157 -1.243333
H -0.336798 -1.394448 -0.111293
H -3.381422 1.775418 0.100820
H -1.571164 3.425729 0.410801
H 1.856608 3.006677 -0.332323
H 0.741799 4.036328 0.616076
H 1.747595 2.797340 1.425170
H 3.700584 -3.051290 -0.141063
H 4.987410 -2.412956 0.940206
H 5.094716 -2.153140 -0.834778
H 5.140232 0.418690 -0.451164
H 5.040824 0.145623 1.318987
H 3.793250 1.135565 0.492797


