%chk=000077993.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000077993

0 1
 S   -3.797000      0.5256000       1.166900    
 O   -4.578900       1.746600       1.254700    
 O   -3.473900     -0.2246000       2.368000    
 N    4.195600      -2.726200      0.8599000    
 N    3.640800       2.704600      -1.226100    
 C    3.733500      -1.532200      0.1386000    
 C    4.571900      -1.567700      -1.140900    
 C    4.944200      -3.033100      -1.337600    
 C    4.311500      -3.765600     -0.1660000    
 C    3.941400     -0.2381000      0.9149000    
 C    3.544700      0.9719000      0.1260000    
 C    3.299400      -3.134300       1.935000    
 C    2.263400       1.561400      0.1056000    
 C    4.375400       1.680400     -0.6914000    
 C    2.347400       2.656700     -0.7568000    
 C    1.031400       1.282900      0.7300000    
 C  -6.8300001E-02   2.108500      0.4692000    
 C    1.256600       3.490500      -1.027000    
 C   -1.376700       1.819600       1.127700    
 C   4.4799998E-02   3.194700     -0.3962000    
 C   -2.283600      0.8804000      0.3293000    
 C   -4.653400     -0.5571000      6.2500000E-02
 C   -4.462700      -1.923600      0.1729000    
 C   -5.498900     -1.8300001E-02 -0.8918000    
 C   -5.138700      -2.777800     -0.6984000    
 C   -6.175000     -0.8726000      -1.762900    
 C   -5.994900      -2.252400      -1.666000    
 H    2.674400      -1.640200     -0.1384000    
 H    5.495800     -0.9838000      -1.055300    
 H    4.009300      -1.188000      -2.000700    
 H    4.582000      -3.419000      -2.295800    
 H    6.034900      -3.144500      -1.321600    
 H    3.328400      -4.154600     -0.4617000    
 H    4.931600      -4.604400      0.1660000    
 H    4.993400     -0.1404000       1.217000    
 H    3.365700     -0.2562000       1.848300    
 H    3.662500      -4.056600       2.402200    
 H    2.276700      -3.310100       1.582500    
 H    3.265700      -2.378500       2.725900    
 H    5.419300       1.563500     -0.9466000    
 H   0.9382000      0.4345000       1.402700    
 H    3.996000       3.396700      -1.871200    
 H   -1.194100       1.396600       2.124500    
 H   -1.904700       2.763000       1.321000    
 H    1.343600       4.336100      -1.701100    
 H  -0.8157000       3.829800     -0.5951000    
 H   -1.777900     -7.4199997E-02  0.1469000    
 H   -2.537100       1.326300     -0.6386000    
 H   -3.795000      -2.350600      0.9147000    
 H   -5.646100       1.052900     -0.9885000    
 H   -4.997000      -3.852100     -0.6246000    
 H   -6.840000     -0.4636000      -2.517900    
 H   -6.520500      -2.917700      -2.344900    


%chk=000077993-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000077993

0 1
S -3.738699 0.270529 1.222754
O -4.544590 1.656137 1.573419
O -3.302765 -0.802406 2.384990
N 4.103173 -2.634604 1.002454
N 3.661418 2.935721 -1.366715
C 3.696176 -1.493475 0.126003
C 4.237137 -1.866003 -1.290922
C 5.115089 -3.129180 -1.069276
C 4.438054 -3.795153 0.144709
C 4.263715 -0.153847 0.686057
C 3.759276 1.073809 -0.030383
C 3.207247 -2.919660 2.130172
C 2.411641 1.622672 0.021941
C 4.485224 1.903753 -0.885296
C 2.381281 2.788462 -0.824117
C 1.230755 1.249138 0.715822
C 0.057111 2.018101 0.566010
C 1.215721 3.569306 -0.985761
C -1.233127 1.610876 1.271548
C 0.061772 3.168765 -0.286009
C -2.102920 0.793606 0.305166
C -4.760553 -0.673178 -0.074327
C -4.589679 -2.064122 -0.162102
C -5.683453 0.055189 -0.841949
C -5.376190 -2.762160 -1.108809
C -6.461294 -0.660384 -1.782625
C -6.301634 -2.060354 -1.917930
H 2.582957 -1.406538 0.084788
H 4.796706 -1.029592 -1.745162
H 3.396844 -2.101885 -1.968914
H 5.149482 -3.787739 -1.954473
H 6.149519 -2.845000 -0.805266
H 3.528354 -4.362444 -0.184448
H 5.099411 -4.499608 0.682513
H 5.366864 -0.211742 0.635436
H 4.004416 -0.095511 1.762501
H 3.645867 -3.706900 2.769942
H 2.188951 -3.262214 1.811402
H 3.080390 -2.017809 2.755852
H 5.532278 1.841515 -1.177614
H 1.228591 0.373638 1.376881
H 3.955203 3.680786 -1.993823
H -1.014939 0.997824 2.164815
H -1.801405 2.498998 1.603811
H 1.203115 4.460611 -1.622917
H -0.855752 3.762905 -0.380156
H -1.646379 -0.162365 0.002811
H -2.454756 1.367775 -0.567026
H -3.891891 -2.578640 0.507416
H -5.806767 1.131930 -0.682863
H -5.273196 -3.848039 -1.205989
H -7.193918 -0.128551 -2.398751
H -6.910432 -2.607839 -2.645792


