%chk=000046576.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046576

1 1
 O   -1.981900      0.5326000       1.154500    
 O   -2.624300     -0.2567000     -0.9360000    
 N    2.614800     -0.5619000      7.1099997E-02
 N   -4.060100     -0.4003000      0.8805000    
 C    3.425000     -0.3648000       1.349300    
 C    3.547200     -0.3499000      -1.119800    
 C    1.444700      0.4249000      7.2600000E-02
 C    2.059600      -1.981200     -6.5000001E-03
 C    4.568900      -1.354900       1.371700    
 C    2.774300     -0.5662000      -2.402500    
 C   0.2816000     -3.1999999E-03  0.6194000    
 C    1.670700       1.643500     -0.4742000    
 C  -0.7845000      0.8962000      0.6196000    
 C   0.6046000       2.542900     -0.4741000    
 C  -0.6230000       2.169200      7.2800003E-02
 C   -2.879100     -6.7500003E-02  0.2496000    
 C   -5.173200      -1.031300      0.2102000    
 C   -4.865300      -1.271600      -1.257900    
 H    3.794200      0.6672000       1.372500    
 H    2.755200     -0.5267000       2.201900    
 H    4.043000      0.6229000      -1.054600    
 H    4.331400      -1.113000      -1.098400    
 H    1.233800      -2.033000     -0.7250000    
 H    2.848400      -2.660200     -0.3483000    
 H    1.738300      -2.307200      0.9886000    
 H    5.047200      -1.299600       2.357700    
 H    4.268300      -2.397100       1.245800    
 H    5.361800      -1.114200      0.6585000    
 H    3.423900     -0.3093000      -3.247900    
 H    2.497700      -1.614700      -2.552000    
 H    1.873500      4.0500000E-02  -2.513600    
 H   0.1228000     -0.9665000       1.086100    
 H    2.608800       1.996300     -0.8781000    
 H   0.7318000       3.537200     -0.8923000    
 H   -1.448600       2.875700      7.1800001E-02
 H   -4.151500     -0.1907000       1.869800    
 H   -5.380000      -1.974200      0.7255000    
 H   -6.043600     -0.3783000      0.3251000    
 H   -4.720000     -0.3439000      -1.821000    
 H   -4.040500      -1.975200      -1.411500    
 H   -5.741600      -1.750800      -1.712900    


%chk=000046576-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046576

1 1
O -2.134269 0.857135 0.193224
O -2.091732 -1.443212 -0.488787
N 2.676588 -0.574562 -0.257445
N -4.084454 -0.238664 -0.140388
C 3.413903 -0.837570 1.101682
C 3.684783 -0.033816 -1.315364
C 1.590175 0.467959 0.025749
C 2.099023 -1.891583 -0.765319
C 4.507041 -1.911048 1.075030
C 3.042139 0.336832 -2.655021
C 0.235045 0.099598 -0.059719
C 1.988385 1.768407 0.405805
C -0.749384 1.077273 0.239692
C 0.986703 2.721931 0.697897
C -0.378041 2.387908 0.618567
C -2.737887 -0.410647 -0.185193
C -5.043288 -1.324816 -0.440245
C -5.930068 -1.670049 0.771140
H 3.827299 0.136382 1.408680
H 2.610963 -1.102322 1.810862
H 4.174619 0.840262 -0.858026
H 4.442728 -0.823784 -1.444739
H 1.462501 -1.706426 -1.640106
H 2.933276 -2.546837 -1.051223
H 1.509261 -2.368053 0.031035
H 4.933972 -1.965245 2.092571
H 4.124092 -2.916927 0.837968
H 5.341181 -1.670818 0.394887
H 3.822906 0.786045 -3.293648
H 2.646369 -0.537433 -3.197623
H 2.238812 1.082577 -2.538764
H -0.109528 -0.893793 -0.343595
H 3.038629 2.066441 0.475658
H 1.278963 3.734707 0.990071
H -1.158690 3.119498 0.842658
H -4.436821 0.678530 0.142355
H -5.667635 -1.016748 -1.299973
H -4.449296 -2.198860 -0.754246
H -5.321602 -2.018224 1.623354
H -6.527374 -0.800248 1.100469
H -6.634986 -2.474801 0.498069


