%chk=000131453.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000131453

0 1
 S   -3.013300      -2.445900      2.3700001E-02
 O   -3.600600     -3.0700000E-02   2.012800    
 O   0.8912000       1.279900     -0.3845000    
 N   -5.360400      -1.514600     -0.5297000    
 C   -3.866000      0.1508000      0.6239000    
 C   -5.000800       1.187600      0.4171000    
 C   -2.707600      0.8985000      7.1999999E-03
 C   -4.660300       1.966900     -0.8625000    
 C   -3.165500       1.927200     -0.8288000    
 C   -4.202600      -1.207700      1.4200000E-02
 C   -1.348000      0.6701000      0.1695000    
 C   -2.280100       2.729100      -1.529600    
 C  -0.4489000       1.482400     -0.5245000    
 C  -0.9116000       2.503100      -1.369100    
 C   -4.654500     -0.7315000       2.663400    
 C   -4.125200      -3.488100     -0.7629000    
 C   -5.313900      -2.821500     -0.9743000    
 C    1.299900      0.2280000      0.4874000    
 C    2.799100      0.1841000      0.5327000    
 C    3.492400     -0.6062000     -0.3778000    
 C    4.895500     -0.6585000     -0.3485000    
 C    3.479500      0.9320000       1.482600    
 C    5.596400      0.1018000      0.6178000    
 C    4.873400      0.8920000       1.526200    
 C    5.618500      -1.448700      -1.257000    
 C    6.999500      4.9600001E-02  0.6471000    
 C    7.012400      -1.488700      -1.213300    
 C    7.701500     -0.7410000     -0.2631000    
 H   -5.013400       1.891800       1.262900    
 H   -6.008400      0.7609000      0.3664000    
 H   -5.053000       2.986700     -0.8234000    
 H   -5.033200       1.453100      -1.754300    
 H   -1.053400     -0.1304000      0.8363000    
 H   -2.634900       3.515500      -2.187100    
 H  -0.2010000       3.125200      -1.907500    
 H   -4.614300      -1.807600       2.474900    
 H   -5.644500     -0.3324000       2.424300    
 H   -4.507700     -0.6018000       3.740600    
 H   -3.865800      -4.503800      -1.024400    
 H   -6.185800      -3.246800      -1.452500    
 H   0.9309000     -0.7419000      0.1280000    
 H   0.9303000      0.3985000       1.507500    
 H    2.943600      -1.185000      -1.118400    
 H    2.943000       1.553000       2.194800    
 H    5.391400       1.485100       2.277000    
 H    5.100800      -2.041400      -2.008300    
 H    7.558900      0.6258000       1.381100    
 H    7.559600      -2.104000      -1.921700    
 H    8.786600     -0.7727000     -0.2297000    


%chk=000131453-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000131453

0 1
S -3.276696 -2.653383 -0.017959
O -3.598652 -0.377362 2.072510
O 0.830519 1.274325 -0.435046
N -5.285353 -1.224605 -1.047911
C -4.011059 0.075724 0.728602
C -5.180351 1.115332 0.712976
C -2.847250 0.876618 0.135239
C -4.847000 2.091246 -0.456311
C -3.330228 2.015181 -0.543918
C -4.330196 -1.135274 -0.138823
C -1.477313 0.563145 0.206824
C -2.412424 2.878737 -1.181891
C -0.566840 1.443180 -0.429667
C -1.033347 2.591521 -1.123920
C -4.674294 -1.003453 2.855889
C -4.289497 -3.347317 -1.324807
C -5.270246 -2.454911 -1.721567
C 1.372249 0.117312 0.307862
C 2.881615 0.187099 0.251722
C 3.638115 -0.938725 -0.084461
C 5.072094 -0.900704 -0.084705
C 3.550649 1.412369 0.588974
C 5.740964 0.337466 0.260044
C 4.942233 1.483851 0.588980
C 5.864988 -2.047690 -0.420522
C 7.174034 0.379065 0.257520
C 7.260455 -1.978122 -0.414744
C 7.920847 -0.754805 -0.072354
H -5.135949 1.660980 1.674453
H -6.169152 0.644578 0.599146
H -5.219287 3.114596 -0.268903
H -5.313383 1.728480 -1.392406
H -1.148913 -0.321089 0.759309
H -2.759414 3.771353 -1.714503
H -0.293759 3.241281 -1.602152
H -5.100400 -1.885743 2.337506
H -5.484791 -0.282210 3.076637
H -4.201029 -1.322954 3.797243
H -4.099271 -4.353179 -1.692823
H -6.014138 -2.641701 -2.496692
H 1.001247 -0.827007 -0.138647
H 1.012456 0.173741 1.357844
H 3.136847 -1.876509 -0.357479
H 2.945534 2.293526 0.825878
H 5.446108 2.424309 0.842543
H 5.358795 -2.984501 -0.683446
H 7.677573 1.317740 0.518546
H 7.856945 -2.860191 -0.672548
H 9.015667 -0.713518 -0.071541


