%chk=000046020.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046020

1 1
 O    1.972200     -0.2004000      0.7873000    
 O    2.391100     -0.2717000      -1.487200    
 N   -2.217500       2.102300     -0.1502000    
 N    4.187700     -0.1880000     -1.2600000E-02
 C   -1.405700      0.8214000      5.7300001E-02
 C  -8.3800003E-02  0.9450000      0.3264000    
 C   -2.092700     -0.3437000     -4.9100000E-02
 C   -1.370700      -1.522800      0.1356000    
 C   -3.667100       1.723100     -0.4388000    
 C   -1.617000       2.880600      -1.317600    
 C   -2.198000       3.004300       1.082200    
 C   -2.057900      -2.842300      3.1900000E-02
 C   0.6381000     -0.2341000      0.5112000    
 C  -5.4000001E-03  -1.468000      0.4157000    
 C   0.6138000       2.264100      0.4303000    
 C   -2.644600      -3.092000      -1.370400    
 C   -3.156700      -3.019500       1.096900    
 C    2.827200     -0.2240000     -0.3376000    
 C    5.192500     -0.2064000      -1.066100    
 C    4.694500     -0.1278000       1.354700    
 H   -3.143300     -0.4670000     -0.2608000    
 H   -4.110400       1.224200      0.4304000    
 H   -4.221900       2.656600     -0.5975000    
 H   -3.728800       1.159200      -1.376300    
 H   -1.228200       2.181700      -2.065500    
 H   -2.428100       3.457800      -1.776500    
 H  -0.8699000       3.606700     -0.9982000    
 H   -1.579000       3.891000      0.9273000    
 H   -3.215400       3.371500       1.260200    
 H   -1.893800       2.427000       1.961000    
 H   -1.323100      -3.639700      0.2079000    
 H   0.5659000      -2.381500      0.5621000    
 H    1.598900       2.131000      0.8972000    
 H   0.8491000       2.674400     -0.5543000    
 H   0.1634000       2.990500       1.096300    
 H   -3.051800      -4.106600      -1.440100    
 H   -1.871500      -2.986700      -2.139800    
 H   -3.452800      -2.392500      -1.609200    
 H   -3.569700      -4.033200       1.056200    
 H   -3.985200      -2.317300      0.9547000    
 H   -2.752300      -2.861700       2.102900    
 H    4.737000     -0.2534000      -2.058300    
 H    5.832900      -1.082200     -0.9268000    
 H    5.794900      0.7038000     -0.9939000    
 H    5.291000      0.7823000       1.466300    
 H    5.326300      -1.002900       1.532200    
 H    3.891100     -0.1161000       2.093600    


%chk=000046020-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000046020

1 1
O 2.053276 -0.254497 0.705272
O 2.497840 0.522381 -1.488814
N -2.290753 2.130813 -0.246517
N 4.246058 -0.102557 -0.036896
C -1.423277 0.876013 0.014450
C -0.024109 1.000169 0.277587
C -2.074575 -0.375424 -0.012961
C -1.364395 -1.582248 0.199943
C -3.711876 1.789128 -0.711448
C -1.683881 2.979452 -1.375963
C -2.447435 2.944946 1.046331
C -2.082520 -2.932624 0.182564
C 0.662372 -0.240599 0.436593
C 0.024484 -1.493089 0.415110
C 0.818809 2.261667 0.401078
C -2.761726 -3.207180 -1.185864
C -3.105952 -3.043096 1.345089
C 2.943316 0.095589 -0.394623
C 5.301909 0.198907 -1.025531
C 4.692683 -0.632832 1.265874
H -3.144698 -0.455799 -0.207175
H -4.255342 1.265451 0.086731
H -4.222895 2.738326 -0.933505
H -3.664045 1.171897 -1.619430
H -1.624680 2.353417 -2.278390
H -2.339117 3.847163 -1.550112
H -0.681142 3.318311 -1.101885
H -1.465003 3.252556 1.419962
H -3.065563 3.832405 0.836791
H -2.937599 2.305421 1.795114
H -1.314447 -3.715114 0.337068
H 0.632040 -2.391338 0.562314
H 1.632375 2.075345 1.122270
H 1.306906 2.494551 -0.563390
H 0.281132 3.153886 0.754166
H -3.210118 -4.216326 -1.190859
H -2.037517 -3.149971 -2.017619
H -3.575751 -2.484921 -1.387690
H -3.570293 -4.045059 1.349124
H -3.919839 -2.300993 1.237342
H -2.625053 -2.884486 2.326613
H 4.839757 0.575219 -1.949420
H 5.878381 -0.715724 -1.255361
H 5.992645 0.962629 -0.623760
H 5.354783 0.099658 1.763824
H 5.260575 -1.569708 1.115318
H 3.829559 -0.834715 1.911690


