%chk=000040687.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040687

0 1
 S   -6.470500       1.389100      0.4297000    
 O   -7.512500       2.351000      0.7373000    
 O   -6.533600      0.5969000     -0.7825000    
 O    4.853600       4.000800     -0.3410000    
 N  -0.3812000     -0.5093000      -1.335700    
 N    2.874800      -2.279400      0.6223000    
 N    5.313100       1.842900      0.4901000    
 N   -4.944700       2.174800      0.5730000    
 C   0.7227000      -1.109600     -0.6713000    
 C    1.861500     -0.3473000     -0.3921000    
 C   0.6610000      -2.457400     -0.3031000    
 C    2.929000     -0.9816000      0.2655000    
 C    1.775500      -3.009100      0.3509000    
 C    1.950800       1.008900     -0.7507000    
 C    4.065700     -0.2280000      0.5462000    
 C   -1.517900      0.1582000     -0.8610000    
 C  -0.4707000      -3.247200     -0.5713000    
 C    4.157700       1.120100      0.1912000    
 C    3.098200       1.740200     -0.4586000    
 C    1.720300      -4.350500      0.7201000    
 C  -0.5007000      -4.585700     -0.1918000    
 C   -2.467600      0.6620000      -1.756900    
 C   -1.714000      0.3291000      0.5143000    
 C   0.5972000      -5.138200      0.4553000    
 C   -3.787300       1.494200      8.8000000E-02
 C   -3.598400       1.327900      -1.284100    
 C   -2.844900      0.9948000      0.9872000    
 C    5.586000       3.189700      0.2164000    
 C   -6.378200      0.2697000       1.809100    
 C    6.955200       3.593000      0.7035000    
 H  -0.3220000     -0.5905000      -2.346500    
 H    1.141900       1.522500      -1.264200    
 H    4.902100     -0.7053000       1.055700    
 H   -1.344500      -2.848200      -1.079700    
 H    3.091300       2.775900     -0.7674000    
 H    2.568000      -4.806700       1.228300    
 H   -1.375400      -5.193800     -0.4009000    
 H   -2.332800      0.5426000      -2.829300    
 H  -0.9969000     -4.9500000E-02   1.238000    
 H   0.5842000      -6.181800      0.7555000    
 H   -4.316900       1.722400      -1.997700    
 H   -2.982400       1.117500       2.058500    
 H    6.043200       1.317400      0.9666000    
 H   -4.793300       2.675600       1.459000    
 H   -6.207900      0.8430000       2.722300    
 H   -7.332600     -0.2573000       1.877600    
 H   -5.574900     -0.4488000       1.638600    
 H    7.010400       3.475100       1.789300    
 H    7.145900       4.639200      0.4491000    
 H    7.717100       2.968500      0.2285000    


%chk=000040687-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040687

0 1
S -6.256132 2.245937 0.631601
O -7.054506 3.491624 1.307127
O -6.781790 1.520846 -0.725120
O 4.167221 4.075796 -0.038308
N -0.679987 -1.117733 -1.269545
N 3.024129 -2.488972 0.457486
N 4.882338 1.943817 0.653668
N -4.380479 2.923815 0.213340
C 0.534073 -1.531498 -0.663412
C 1.591173 -0.615286 -0.367201
C 0.731760 -2.930212 -0.414976
C 2.812934 -1.152530 0.228096
C 2.018540 -3.358161 0.124973
C 1.554334 0.789489 -0.672246
C 3.876919 -0.253998 0.561886
C -1.569370 -0.105774 -0.854112
C -0.280966 -3.924333 -0.649617
C 3.785844 1.114876 0.291076
C 2.606958 1.639580 -0.358370
C 2.247642 -4.762328 0.343196
C -0.025479 -5.275021 -0.419460
C -2.641047 0.258981 -1.724165
C -1.462295 0.533548 0.415248
C 1.256624 -5.699802 0.068952
C -3.454002 1.899132 -0.088448
C -3.563143 1.246529 -1.354317
C -2.404603 1.501795 0.795059
C 5.038959 3.326466 0.489830
C -6.110831 0.845396 1.958679
C 6.367161 3.877115 1.004229
H -1.028895 -1.725473 -2.014297
H 0.677373 1.206883 -1.173954
H 4.767341 -0.697937 1.021574
H -1.279654 -3.617244 -0.980706
H 2.568496 2.703522 -0.597615
H 3.227524 -5.049930 0.736097
H -0.809913 -6.018673 -0.596694
H -2.728926 -0.223932 -2.705223
H -0.658840 0.254653 1.102394
H 1.443041 -6.765638 0.239713
H -4.371803 1.544237 -2.027796
H -2.320768 1.974997 1.782151
H 5.663612 1.455015 1.096902
H -4.153788 3.452219 1.079792
H -5.791345 1.328363 2.892117
H -7.121603 0.420411 2.031374
H -5.380567 0.120464 1.573817
H 6.161685 4.666901 1.746875
H 6.905819 4.351737 0.165876
H 7.023829 3.118134 1.463754


