%chk=000004398.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000004398

0 1
 O    4.593300      0.6013000      0.9123000    
 O    5.155400      -2.309300     -0.3148000    
 O    6.477600     -0.5487000      -1.922500    
 O    6.592500       2.579000       1.173600    
 N    2.404800     -4.8000000E-02  0.2614000    
 N   0.7398000       1.305600     -0.3496000    
 N    1.123400      -1.982900      0.9801000    
 N   -2.167800      0.4434000     -0.1314000    
 N   -1.274200      -1.604000      0.7268000    
 C    4.429700      -1.150000     -0.7205000    
 C    3.771300     -0.5133000      0.5047000    
 C    5.365000     -5.8400001E-02  -1.205700    
 C    5.773000      0.6173000      9.1899998E-02
 C    6.250400       2.046400     -9.3999997E-02
 C    1.248600     -0.7407000      0.4890000    
 C    2.045600       1.175600     -0.2418000    
 C   0.2292000      0.1152000      0.1037000    
 C   -1.072700     -0.3571000      0.2367000    
 C   -3.528000      8.1000002E-03 -1.5699999E-02
 C  -0.1798000      -2.328700       1.063100    
 C   -4.494800       1.111100     -0.4481000    
 C   -5.931200      0.6735000     -0.3098000    
 C   -6.559400      5.1100001E-02  -1.377900    
 C   -6.600600      0.9009000      0.8832000    
 C   -7.888300     -0.3533000      -1.250100    
 C   -7.929400      0.4964000       1.011100    
 C   -8.573300     -0.1307000     -5.5700000E-02
 H    3.726100      -1.466200      -1.497400    
 H    3.721800      -1.202800       1.355400    
 H    4.805800      0.6367000      -1.844100    
 H    6.545900      4.1600000E-02  0.6177000    
 H    5.466900       2.680700     -0.5213000    
 H    7.133500       2.093800     -0.7373000    
 H    4.508700      -2.953100      2.1500001E-02
 H    7.038200      0.2106000      -2.154700    
 H    2.770600       1.929700     -0.5163000    
 H    5.800700       2.529600       1.736200    
 H   -1.965200       1.367400     -0.4970000    
 H   -3.686100     -0.8842000     -0.6345000    
 H   -3.739200     -0.2764000       1.023000    
 H  -0.3785000      -3.321800       1.451600    
 H   -4.294300       1.404300      -1.487200    
 H   -4.325400       2.018200      0.1474000    
 H   -6.033900     -0.1283000      -2.311400    
 H   -6.107300       1.386900       1.720200    
 H   -8.389500     -0.8421000      -2.080500    
 H   -8.462700      0.6692000       1.941300    
 H   -9.607800     -0.4458000      4.3900002E-02


%chk=000004398-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000004398

0 1
O 4.641605 0.946731 -0.136798
O 5.353289 -1.150944 2.161424
O 5.498200 -2.566196 -0.077217
O 5.395221 1.092526 -2.892309
N 2.593958 1.014323 1.135091
N 0.808868 2.397042 1.572335
N 1.446196 -0.638914 -0.354629
N -1.952602 1.797808 0.358695
N -0.939413 -0.104943 -0.648007
C 4.192169 -0.956419 1.301107
C 3.993433 0.568914 1.130944
C 4.508408 -1.475660 -0.138190
C 5.156247 -0.267199 -0.842351
C 4.790135 -0.111070 -2.320378
C 1.500830 0.477340 0.436428
C 2.114475 2.167691 1.785780
C 0.414407 1.342570 0.727371
C -0.850134 1.018036 0.147035
C -3.284496 1.482972 -0.178476
C 0.188871 -0.847540 -0.851503
C -4.076487 0.482626 0.716620
C -5.432040 0.155697 0.110769
C -6.613756 0.794141 0.566650
C -5.532353 -0.769589 -0.961823
C -7.864908 0.516789 -0.030595
C -6.780206 -1.049951 -1.561214
C -7.952025 -0.406385 -1.097853
H 3.301437 -1.443790 1.738833
H 4.503085 1.092882 1.958066
H 3.570863 -1.781476 -0.633602
H 6.254887 -0.297844 -0.714604
H 3.684385 -0.095784 -2.422731
H 5.202379 -0.954396 -2.900490
H 5.900160 -1.868843 1.730014
H 5.041463 -3.441022 -0.139350
H 2.767319 2.788950 2.395782
H 5.120830 1.858479 -2.324583
H -1.828042 2.600361 0.979555
H -3.850945 2.425738 -0.284917
H -3.155557 1.041613 -1.181007
H 0.066692 -1.724198 -1.495371
H -4.194804 0.917177 1.727077
H -3.461653 -0.431138 0.812940
H -6.554222 1.506754 1.399216
H -4.627061 -1.276126 -1.319664
H -8.768809 1.015390 0.337732
H -6.840820 -1.770538 -2.384829
H -8.921081 -0.624784 -1.560472


