%chk=000041877.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000041877

1 1
 O    4.153100       2.233200     -0.3902000    
 O   -6.228300      -1.299300     -0.2056000    
 O   -6.100500      0.7135000      0.6613000    
 N   -1.284300       1.913200      0.3815000    
 N   -5.564800     -0.2884000      0.1289000    
 N    2.950500      -3.739100       1.377000    
 C  -9.1000004E-03 -0.2189000     -0.7733000    
 C   0.7273000      0.9116000     -0.3981000    
 C   -1.392600     -0.2674000     -0.5625000    
 C   4.6300001E-02   1.994700      0.1942000    
 C   -2.023900      0.8434000      3.3700000E-02
 C   0.6901000      -1.388900      -1.404700    
 C    2.115100       1.005600     -0.5897000    
 C   -2.172000      -1.378700     -0.9218000    
 C   -3.404300      0.8336000      0.2610000    
 C   0.7464000       3.141900      0.5828000    
 C   -1.971400       3.064300       1.005600    
 C    1.487100      -2.217400     -0.4239000    
 C    2.807300       2.153600     -0.1994000    
 C   -4.163400     -0.2780000     -0.1018000    
 C    2.124400       3.218800      0.3853000    
 C   -3.549100      -1.381500     -0.6917000    
 C   0.9255000      -2.555600      0.7909000    
 C    2.763400      -2.622500     -0.7592000    
 C    4.887300       1.010700     -0.3504000    
 C    1.696800      -3.316400       1.654700    
 C    3.452400      -3.380400      0.1741000    
 C    6.290700       1.294200      0.1412000    
 H    1.342000      -1.009600      -2.204600    
 H   4.0700000E-02  -2.064400      -1.965700    
 H    2.660300      0.2137000      -1.086400    
 H   -1.769800      -2.282400      -1.363700    
 H   -3.918600       1.641000      0.7655000    
 H   0.3220000       3.996500       1.092300    
 H   -1.494000       4.019000      0.7972000    
 H   -2.947600       3.234300      0.5483000    
 H   -2.048400       2.880100       2.079900    
 H    2.665100       4.107600      0.6999000    
 H   -4.111300      -2.265700     -0.9821000    
 H  -7.5800002E-02  -2.268800       1.086400    
 H    3.222000      -2.369100      -1.708000    
 H    4.438700      0.2864000      0.3412000    
 H    4.929200      0.5814000      -1.357500    
 H    1.312300      -3.617900       2.623600    
 H    4.459500      -3.729600     -2.8700000E-02
 H    6.886700      0.3778000      0.1746000    
 H    6.790100       2.016100     -0.5135000    
 H    6.266700       1.736800       1.142600    


%chk=000041877-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000041877

1 1
O 4.221042 2.219648 0.229295
O -6.319788 -1.410622 -0.152575
O -6.235905 0.731482 0.642841
N -1.394063 2.072260 0.292612
N -5.696041 -0.328591 0.149764
N 2.915518 -4.119220 1.233613
C -0.009311 -0.217563 -0.716000
C 0.721785 0.922321 -0.248359
C -1.426781 -0.253356 -0.522513
C -0.000525 2.076377 0.268474
C -2.118983 0.913385 0.000121
C 0.725823 -1.357685 -1.395840
C 2.154101 0.957659 -0.280975
C -2.211725 -1.425655 -0.817768
C -3.527745 0.866585 0.212079
C 0.740926 3.208326 0.740442
C -2.125758 3.327297 0.636943
C 1.486964 -2.298751 -0.448863
C 2.854826 2.076188 0.187243
C -4.218469 -0.301563 -0.096475
C 2.127801 3.205628 0.703950
C -3.585600 -1.465050 -0.616123
C 1.003922 -2.638179 0.837929
C 2.699721 -2.894945 -0.875949
C 5.085065 1.099457 -0.258636
C 1.745775 -3.541819 1.635251
C 3.368705 -3.793706 -0.012921
C 6.529872 1.537546 -0.064078
H 1.444676 -0.931703 -2.120126
H 0.027073 -1.955996 -2.004868
H 2.693875 0.079129 -0.635603
H -1.712380 -2.323062 -1.188955
H -4.098657 1.689607 0.645003
H 0.237071 4.072144 1.175783
H -1.557649 4.194127 0.275532
H -3.094558 3.342762 0.122016
H -2.281713 3.408516 1.726075
H 2.704232 4.055244 1.082211
H -4.183815 -2.353740 -0.830495
H 0.073616 -2.216267 1.232999
H 3.116025 -2.684297 -1.868070
H 4.844578 0.192929 0.331489
H 4.846664 0.920341 -1.326106
H 1.396947 -3.819256 2.636073
H 4.301969 -4.276707 -0.322515
H 7.208536 0.738018 -0.410757
H 6.748816 2.450741 -0.641615
H 6.743344 1.733020 0.999647


