%chk=000050755.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050755

0 1
 O    1.217900     -0.1554000     -0.4134000    
 O    2.016000       1.303200      -2.005600    
 N   -2.373800     -0.8986000     -0.6891000    
 N    7.198000     -6.3699998E-02   1.558800    
 C   -3.272900      -1.750200      9.0800002E-02
 C   -4.732400      -1.288600     -5.7000000E-02
 C   -4.963300      0.1442000      0.4400000    
 C   -6.441600      0.5306000      0.3414000    
 C   -3.120400      -3.203000     -0.3589000    
 C   -6.726300       1.962200      0.8008000    
 C   -1.019800     -0.9620000     -0.1624000    
 C  -8.6800002E-02 -7.6099999E-02 -0.9723000    
 C   -8.202300       2.327900      0.7716000    
 C    2.178700      0.5872000      -1.029800    
 C    3.489900      0.4168000     -0.3542000    
 C    4.613100       1.092900     -0.8306000    
 C    3.598200     -0.4190000      0.7573000    
 C    5.844700      0.9331000     -0.1956000    
 C    4.829900     -0.5789000       1.392300    
 C    5.953000      9.7099997E-02  0.9158000    
 H   -3.025800      -1.688000       1.159100    
 H   -5.042500      -1.362200      -1.107800    
 H   -5.380700      -1.970200      0.5088000    
 H   -4.631900      0.2313000       1.481700    
 H   -4.368800      0.8506000     -0.1508000    
 H   -7.035700     -0.1646000      0.9475000    
 H   -6.780000      0.4149000     -0.6957000    
 H   -2.389600      -1.165900      -1.672300    
 H   -2.114600      -3.591900     -0.1737000    
 H   -3.816700      -3.846800      0.1904000    
 H   -3.338700      -3.319400      -1.426700    
 H   -6.173000       2.663800      0.1653000    
 H   -6.351800       2.096400       1.822700    
 H  -0.9948000     -0.6295000      0.8832000    
 H  -0.6203000      -1.982400     -0.1736000    
 H  -5.5100001E-02 -0.4121000      -2.016100    
 H  -0.4316000      0.9649000     -0.9421000    
 H   -8.605700       2.239600     -0.2420000    
 H   -8.345600       3.359500       1.107600    
 H   -8.780000       1.671300       1.429700    
 H    4.549600       1.748700      -1.694800    
 H    2.750000     -0.9639000       1.161800    
 H    6.712700       1.465400     -0.5760000    
 H    4.901900      -1.232700       2.257700    
 H    7.277500     -0.6712000       2.363300    
 H    8.013300      0.4246000       1.212700    


%chk=000050755-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000050755

0 1
O 1.246204 -0.054382 -0.018655
O 1.832180 1.895193 -1.160331
N -2.376594 -0.866685 -0.324513
N 7.598880 -0.371641 0.853192
C -3.355748 -1.781312 0.321228
C -4.791819 -1.328981 -0.038459
C -5.176761 0.059061 0.518609
C -6.572846 0.527513 0.052334
C -3.140620 -3.279337 -0.033268
C -6.978791 1.905523 0.624788
C -0.959535 -1.035996 0.055355
C -0.175820 0.214764 -0.357260
C -8.371809 2.370346 0.147977
C 2.179456 0.884755 -0.493191
C 3.566492 0.530290 -0.120948
C 4.622422 1.386206 -0.538010
C 3.886367 -0.632913 0.631512
C 5.955896 1.094871 -0.219360
C 5.217345 -0.934456 0.956199
C 6.277926 -0.074995 0.535122
H -3.219905 -1.660583 1.416823
H -4.897126 -1.326654 -1.145929
H -5.505030 -2.091088 0.336236
H -5.153190 0.025218 1.628359
H -4.405585 0.791610 0.212077
H -7.335343 -0.226365 0.342952
H -6.592058 0.574723 -1.057188
H -2.502178 -0.855079 -1.347653
H -2.109521 -3.605140 0.196259
H -3.833563 -3.925399 0.537974
H -3.323421 -3.454089 -1.111613
H -6.216518 2.657408 0.335635
H -6.962418 1.858186 1.732986
H -0.907856 -1.151020 1.154383
H -0.462409 -1.930121 -0.388801
H -0.255379 0.418914 -1.441923
H -0.524884 1.108408 0.188392
H -8.404166 2.456759 -0.954718
H -8.638295 3.356044 0.572204
H -9.154833 1.649014 0.449967
H 4.368090 2.280610 -1.116801
H 3.076832 -1.293128 0.955314
H 6.758922 1.765107 -0.549255
H 5.449974 -1.835570 1.536754
H 7.832588 -1.202193 1.389773
H 8.356346 0.236508 0.555269


