%chk=000050115.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050115

0 1
 S   -4.394300       2.079500      0.3707000    
 O    1.042700      -1.321900       1.617200    
 O  -0.4837000      -3.196400      0.5826000    
 O   -5.842200       1.984400      0.3697000    
 O   -3.644900       1.901600       1.598600    
 N    4.847300      0.8903000      2.1900000E-02
 N    1.117900      0.6058000      0.3280000    
 N   -3.783500       1.063600     -0.8773000    
 C    3.481200      0.4194000     -0.2458000    
 C    3.251400      0.8614000      -1.692600    
 C    4.642300      0.9574000      -2.309900    
 C    5.600600      0.5743000      -1.194300    
 C    2.441500       1.010700      0.6977000    
 C    5.449900      0.2753000       1.198400    
 C    6.883900      0.7253000       1.386800    
 C   0.5141000     -0.5464000      0.8249000    
 C  -0.8529000     -0.8414000      0.3234000    
 C   -1.658300      0.2225000     -3.3199999E-02
 C   -1.281500      -2.149800      0.2285000    
 C   -2.946100     -3.3900000E-02 -0.5043000    
 C   -3.401600      -1.348300     -0.6084000    
 C   -2.569400      -2.406300     -0.2423000    
 C   -4.776100      -1.650000      -1.109800    
 C   -3.981600       3.677200     -0.2939000    
 C   0.3430000      -3.754200     -0.4365000    
 H    3.438900     -0.6791000     -0.2102000    
 H    2.628900      0.1403000      -2.233900    
 H    2.759800       1.839800      -1.756800    
 H    4.827600       1.984400      -2.646300    
 H    4.748500      0.2964000      -3.176100    
 H    6.529700       1.146400      -1.280900    
 H    5.836000     -0.4958000      -1.262700    
 H    2.463600       2.106400      0.6739000    
 H    2.628400      0.6985000       1.730700    
 H    4.888700      0.5684000       2.092700    
 H    5.418900     -0.8203000       1.143200    
 H   0.6529000       1.165000     -0.3793000    
 H    7.257000      0.3755000       2.355600    
 H    6.966900       1.817700       1.378500    
 H    7.552800      0.3181000      0.6221000    
 H   -1.335100       1.254800      6.2300000E-02
 H   -2.915600      -3.434100     -0.3200000    
 H   -4.444800      0.8580000      -1.637000    
 H   -5.011900      -2.717100      -1.031500    
 H   -5.528900      -1.112900     -0.5233000    
 H   -4.868200      -1.370100      -2.164200    
 H   -4.341300       4.436900      0.4035000    
 H   -4.473700       3.797200      -1.260900    
 H   -2.897000       3.748300     -0.3939000    
 H  -0.2725000      -4.199600      -1.224400    
 H    1.004900      -2.994100     -0.8635000    
 H   0.9574000      -4.539400      1.2700000E-02


%chk=000050115-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000050115

0 1
S -4.665853 2.096278 0.744658
O 1.091907 -0.922948 1.360505
O -0.735171 -3.367355 0.028165
O -6.291390 1.887209 0.843555
O -3.693547 1.715889 2.000008
N 4.959846 0.636731 -0.067242
N 1.187842 0.438536 -0.520666
N -3.877559 1.189458 -1.007977
C 3.693035 0.101178 -0.653886
C 3.919079 0.112516 -2.195702
C 5.169239 1.010389 -2.396710
C 5.994363 0.714162 -1.128416
C 2.510818 0.991175 -0.180880
C 5.373151 0.013583 1.208084
C 6.449575 0.830542 1.945619
C 0.547303 -0.476952 0.299067
C -0.855699 -0.837858 -0.128839
C -1.739587 0.228304 -0.417074
C -1.402468 -2.163239 -0.138804
C -3.118081 0.041227 -0.693595
C -3.671497 -1.289780 -0.624219
C -2.797104 -2.351661 -0.370689
C -5.157156 -1.522689 -0.814160
C -4.351527 3.925448 0.307759
C 0.733644 -3.482372 0.020150
H 3.490069 -0.934475 -0.298511
H 4.129987 -0.910505 -2.557722
H 3.035953 0.480739 -2.749842
H 4.886095 2.078483 -2.415347
H 5.718727 0.781208 -3.325790
H 6.732887 1.505109 -0.906562
H 6.552297 -0.250870 -1.244586
H 2.610383 1.997625 -0.625667
H 2.562828 1.091368 0.916974
H 4.476535 -0.071404 1.850257
H 5.748054 -1.030707 1.042947
H 0.746230 0.699772 -1.403200
H 6.686123 0.364250 2.919427
H 6.091914 1.859790 2.125296
H 7.387468 0.887947 1.363974
H -1.368330 1.258442 -0.399497
H -3.164118 -3.382482 -0.342691
H -4.803011 0.928681 -1.411806
H -5.409293 -2.587065 -0.682086
H -5.751907 -0.940486 -0.084633
H -5.498270 -1.226423 -1.826044
H -4.706681 4.504651 1.171615
H -4.927359 4.134384 -0.603436
H -3.269612 4.019836 0.150230
H 1.165830 -2.924673 -0.832521
H 1.155955 -3.101400 0.962946
H 0.919682 -4.559865 -0.102036


