%chk=000055986.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000055986

0 1
 S  -4.3699998E-02   2.438400       1.599000    
 S   -2.242200       4.035700      0.2262000    
 O   -3.440800      -3.401300      0.1902000    
 O   -3.946200       1.580800       1.103900    
 N    2.130600      0.9839000       1.068500    
 N   -3.213400     -0.6453000     -0.3322000    
 N   -3.143800      0.6155000     -0.8501000    
 N   0.9091000       1.939600     -0.7268000    
 N  -0.2119000       2.722200     -0.9423000    
 C    3.252400      0.4163000      0.4256000    
 C    3.919600     -0.6740000      0.9841000    
 C    3.692100      0.9590000     -0.7820000    
 C    5.026200      -1.221700      0.3350000    
 C   -2.123500      -1.511300     -0.4815000    
 C    3.470900      -1.275500       2.276200    
 C   -2.248800      -2.881600     -0.2185000    
 C    4.798500      0.4111000      -1.431000    
 C    5.465500     -0.6790000     -0.8726000    
 C  -0.8855000      -1.007100     -0.9001000    
 C    1.102800       1.722500      0.5508000    
 C   -1.154600      -3.733100     -0.3719000    
 C   0.2087000      -1.858600      -1.053200    
 C   7.4199997E-02  -3.221500     -0.7891000    
 C   -3.380600       3.007200     -0.7393000    
 C   -3.534100       1.672400     -5.1399998E-02
 C  -0.8014000       3.051200      0.1874000    
 C   -3.680000      -3.445700       1.595200    
 H    3.232200       1.830100      -1.236000    
 H    5.558500      -2.070200      0.7565000    
 H    2.092100      0.7931000       2.065600    
 H    4.036000      -2.182200       2.519400    
 H    2.415300      -1.562800       2.223600    
 H    3.616800     -0.5682000       3.099000    
 H    5.146700      0.8387000      -2.366800    
 H    6.328400      -1.104000      -1.377100    
 H  -0.7482000      3.9999999E-02  -1.136800    
 H   -4.130300      -1.014100     -0.1140000    
 H   -1.251900      -4.796200     -0.1691000    
 H    1.163800      -1.462100      -1.384700    
 H   -2.873900      0.6948000      -1.824900    
 H   0.9261000      -3.884300     -0.9097000    
 H   -3.010300       2.902700      -1.763500    
 H   -4.361800       3.489600     -0.7818000    
 H   -4.679900      -3.856600       1.759400    
 H   -3.639200      -2.441700       2.029000    
 H   -2.949700      -4.096400       2.086600    


%chk=000055986-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000055986

0 1
S 0.955190 3.288869 1.942747
S -2.122350 3.618210 1.390118
O -4.671386 -2.885414 -0.310881
O -5.011658 1.556150 -0.042433
N 3.103358 1.684547 1.131579
N -3.373539 -0.613156 -0.262007
N -2.868532 0.684412 -0.284803
N 0.931658 1.305474 0.112950
N -0.383714 1.791997 0.195319
C 3.921486 0.695138 0.502351
C 5.292309 0.639865 0.910228
C 3.417898 -0.194897 -0.479670
C 6.125730 -0.327207 0.305254
C -2.585461 -1.746792 -0.409865
C 5.843533 1.587305 1.963827
C -3.270539 -3.007654 -0.433887
C 4.279993 -1.147647 -1.061973
C 5.635547 -1.220541 -0.674816
C -1.170796 -1.741226 -0.525306
C 1.766326 1.934983 0.946260
C -2.563047 -4.213301 -0.569518
C -0.464962 -2.960400 -0.660774
C -1.147679 -4.193224 -0.684226
C -3.101824 3.107097 -0.193655
C -3.747833 1.728246 -0.152812
C -0.565327 2.790582 1.055381
C -5.461224 -4.114512 -0.329454
H 2.369182 -0.130976 -0.775235
H 7.177378 -0.379264 0.610899
H 3.582057 2.274778 1.813037
H 6.912261 1.386716 2.142537
H 5.330507 1.474751 2.940878
H 5.766766 2.650708 1.657023
H 3.885324 -1.831151 -1.821560
H 6.304183 -1.960331 -1.126939
H -0.607410 -0.802999 -0.504144
H -4.393925 -0.668550 -0.191121
H -3.096212 -5.169002 -0.587331
H 0.627604 -2.934953 -0.741752
H -1.835514 0.861545 -0.261184
H -0.597441 -5.133886 -0.787932
H -2.392857 3.227704 -1.028744
H -3.898224 3.863850 -0.247892
H -6.507056 -3.789831 -0.226407
H -5.189207 -4.776677 0.515566
H -5.329775 -4.659035 -1.284833


