%chk=000050301.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000050301

0 1
 S    1.899100      -3.649100      0.6020000    
 O   -2.274900      -1.790300     -0.7418000    
 N    1.380900      0.6817000     -0.1253000    
 N   -6.214800      0.3330000      0.1705000    
 N   6.0300000E-02  0.8417000     -0.3233000    
 N   -2.610000      0.4907000     -0.7533000    
 C    1.782400     -0.6246000     -0.1050000    
 C   0.6384000      -1.367900     -0.3079000    
 C    3.126400      -1.140400      0.1094000    
 C  -0.3878000     -0.4112000     -0.4378000    
 C   0.5915000      -2.842500     -0.3992000    
 C   -4.774300      0.3740000      0.3866000    
 C    3.289200      -2.512200      0.4053000    
 C   -4.040800      0.4211000     -0.9457000    
 C   -1.787000     -0.6440000     -0.6598000    
 C    2.146700       1.849100     -0.1027000    
 C   -6.585000     -0.8405000     -0.6231000    
 C   -6.928800      0.3259000       1.448900    
 C    4.255600     -0.3144000      2.4300000E-02
 C    4.576600      -3.023700      0.6209000    
 C    5.531400     -0.8398000      0.2319000    
 C   -8.076300     -0.8596000     -0.9126000    
 C   -6.560100       1.536000       2.290300    
 C    5.691700      -2.190500      0.5293000    
 C    2.565400       2.415400      -1.299000    
 C    2.475200       2.428400       1.115400    
 C    3.327700       3.583300      -1.276900    
 C    3.237400       3.596400       1.137400    
 C    3.663600       4.173800     -5.8800001E-02
 H   0.7193000      -3.152800      -1.441700    
 H  -0.3630000      -3.239200     -4.4599999E-02
 H   -4.431700     -0.4864000      0.9771000    
 H   -4.473800       1.275900      0.9310000    
 H   -4.329600       1.308600      -1.520000    
 H   -4.211600     -0.4598000      -1.567600    
 H   -6.285300      -1.778000     -0.1383000    
 H   -6.124400     -0.8156000      -1.613700    
 H   -6.737500     -0.5912000       2.020100    
 H   -8.009300      0.3966000       1.287200    
 H   -2.187500       1.410900     -0.6678000    
 H    4.238400      0.7281000     -0.2413000    
 H    4.728500      -4.073200      0.8631000    
 H    6.403000     -0.1958000      0.1536000    
 H   -8.668700      -1.145600     -3.8100000E-02
 H   -8.290500      -1.603100      -1.688900    
 H   -8.431300      0.1086000      -1.282500    
 H   -7.273100       1.637000       3.116700    
 H   -6.602400       2.464500       1.710400    
 H   -5.569900       1.443300       2.747100    
 H    6.686100      -2.596000      0.6923000    
 H    2.310800       1.964900      -2.254900    
 H    2.148600       1.987900       2.053800    
 H    3.660000       4.032700      -2.208100    
 H    3.499300       4.056200       2.085800    
 H    4.257400       5.083100     -4.1499998E-02


%chk=000050301-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000050301

0 1
S 1.885250 -3.596534 0.788299
O -2.296251 -1.811788 -0.766095
N 1.505852 0.722468 -0.169803
N -6.241998 0.173303 0.265605
N 0.133010 0.882794 -0.352851
N -2.583549 0.510565 -0.715986
C 1.877431 -0.631756 -0.188943
C 0.683113 -1.361492 -0.359312
C 3.220387 -1.222078 -0.114957
C -0.357179 -0.393334 -0.465953
C 0.621566 -2.855745 -0.429031
C -4.796034 0.417060 0.479316
C 3.344235 -2.583764 0.316935
C -4.042506 0.459264 -0.876847
C -1.816007 -0.633347 -0.659341
C 2.277573 1.900216 0.130536
C -6.556451 -1.277238 0.129399
C -7.119757 0.875064 1.238285
C 4.401882 -0.528863 -0.499175
C 4.620021 -3.182700 0.426238
C 5.670551 -1.131733 -0.391327
C -7.811616 -1.542938 -0.723148
C -7.231073 2.386604 0.962057
C 5.783454 -2.456677 0.091021
C 2.069188 3.068265 -0.638856
C 3.182823 1.902185 1.217904
C 2.791467 4.240481 -0.328560
C 3.906448 3.077270 1.513025
C 3.715792 4.248169 0.742399
H 0.859672 -3.242427 -1.434844
H -0.367586 -3.230116 -0.127785
H -4.326002 -0.364963 1.121378
H -4.661521 1.383671 0.998954
H -4.383778 1.332450 -1.459857
H -4.280322 -0.451905 -1.452283
H -6.669818 -1.759307 1.133243
H -5.688983 -1.767667 -0.349549
H -6.782684 0.705895 2.292762
H -8.128392 0.429879 1.159170
H -2.099392 1.404144 -0.590650
H 4.324879 0.489681 -0.889970
H 4.696500 -4.223704 0.757311
H 6.564186 -0.573936 -0.689783
H -8.716587 -1.087926 -0.280432
H -7.993272 -2.630329 -0.813199
H -7.679900 -1.120482 -1.734506
H -7.911025 2.865559 1.691494
H -7.623737 2.556857 -0.055552
H -6.251054 2.892708 1.037924
H 6.765788 -2.932696 0.180780
H 1.347159 3.045542 -1.459871
H 3.311786 1.001658 1.825552
H 2.633634 5.145816 -0.924431
H 4.608111 3.080266 2.353889
H 4.276218 5.159009 0.978619


