%chk=000125697.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000125697

0 1
 S    3.345600       1.926800     -0.7003000    
 S    2.690500      -3.033200      0.1335000    
 O    3.237000       3.350400     -0.4433000    
 O    4.574000       1.220300     -0.3892000    
 O    3.621500      -2.572600     -0.8779000    
 O    1.670300      -4.012600     -0.1880000    
 N   -2.087600       1.873700      0.6149000    
 N    2.018200       1.113000      2.6600000E-02
 N    1.960300      -1.666800      0.8926000    
 C   -1.784700      0.8689000     -0.4374000    
 C   0.6513000       1.586500     -0.2969000    
 C  -0.3210000      0.4061000     -0.2503000    
 C   0.2394000       2.672100      0.6894000    
 C   -1.225300       3.056400      0.4954000    
 C   -3.500900       2.257700      0.5791000    
 C   -2.773200     -0.2975000     -0.4429000    
 C   -4.351700       1.061300      0.9983000    
 C   -4.009200     -0.1836000      0.2242000    
 C    2.148900      0.7043000       1.447800    
 C   -2.520100      -1.466200      -1.180600    
 C   -4.922600      -1.248900      0.2051000    
 C    2.775800     -0.6788000       1.544900    
 C   -3.440300      -2.516500      -1.204800    
 C    3.005200       1.669300      -2.428700    
 C   -4.637500      -2.411500     -0.5057000    
 C    3.636200      -3.678700       1.494000    
 H   -1.877900       1.346500      -1.424200    
 H   0.6148000       1.998300      -1.309200    
 H  -0.2644000     -0.1458000      0.6937000    
 H  -2.5900001E-02 -0.3011000      -1.034100    
 H   0.8552000       3.567000      0.5439000    
 H   0.3597000       2.402500       1.742000    
 H   -1.486400       3.792200       1.266000    
 H   -1.361800       3.545800     -0.4779000    
 H   -3.788900       2.610400     -0.4202000    
 H   -3.700600       3.075500       1.282500    
 H   -5.408700       1.313500      0.8504000    
 H   -4.203900      0.8548000       2.066100    
 H    1.200600      0.6512000       1.986800    
 H    2.766800       1.434900       1.983500    
 H   -1.606400      -1.576900      -1.757300    
 H   -5.865900      -1.171400      0.7401000    
 H    2.884400     -0.9474000       2.601500    
 H    3.779000     -0.6618000       1.110800    
 H   -3.221300      -3.415000      -1.774500    
 H    2.155400       2.274800      -2.742600    
 H    3.890300       1.982400      -2.988300    
 H    2.826000      0.6062000      -2.600400    
 H   -5.351800      -3.229100     -0.5218000    
 H    1.068300      -1.855300       1.368600    
 H    4.102400      -4.610000       1.163400    
 H    4.411800      -2.965100       1.775300    
 H    2.963500      -3.882800       2.329200    


%chk=000125697-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000125697

0 1
S 3.291710 2.230829 -0.629043
S 2.645745 -2.330175 -0.166708
O 2.566618 3.509224 -1.346113
O 4.476564 2.470739 0.472439
O 4.095591 -1.728765 -0.621678
O 1.354654 -2.268706 -1.164608
N -2.257876 1.928216 0.436895
N 1.966180 1.070655 0.220886
N 2.246788 -1.648750 1.559243
C -1.819883 0.758183 -0.368289
C 0.585024 1.558444 -0.111205
C -0.383554 0.365192 0.063055
C 0.067424 2.804042 0.648021
C -1.381528 3.100479 0.205482
C -3.698802 2.222236 0.270358
C -2.793123 -0.422956 -0.258298
C -4.516630 1.076365 0.888298
C -4.078290 -0.270717 0.332042
C 2.317804 0.910756 1.657710
C -2.426481 -1.684602 -0.796823
C -4.954920 -1.383855 0.384716
C 3.033201 -0.433748 1.911500
C -3.306902 -2.785019 -0.740225
C 3.942137 1.101193 -2.004985
C -4.579507 -2.637548 -0.140707
C 2.927073 -4.151916 0.276892
H -1.766645 1.045794 -1.456761
H 0.609014 1.815757 -1.190092
H -0.433723 0.059372 1.128077
H -0.009302 -0.481129 -0.536242
H 0.710251 3.673976 0.423343
H 0.068114 2.626316 1.740119
H -1.779889 3.952458 0.786220
H -1.379176 3.405949 -0.873881
H -3.979182 2.354547 -0.805942
H -3.921436 3.172829 0.788871
H -5.596818 1.231120 0.701582
H -4.366550 1.093630 1.985660
H 1.394078 0.971756 2.262495
H 2.994866 1.721518 2.001559
H -1.446426 -1.814920 -1.270448
H -5.946443 -1.256744 0.837706
H 3.275700 -0.522679 2.988936
H 3.990317 -0.466337 1.356378
H -3.004033 -3.748455 -1.165369
H 3.115439 1.006066 -2.722373
H 4.806002 1.632679 -2.428969
H 4.189816 0.137572 -1.532304
H -5.272181 -3.485490 -0.094391
H 1.225117 -1.456756 1.510138
H 3.209587 -4.646309 -0.662958
H 3.732285 -4.163247 1.022107
H 1.976600 -4.524865 0.680785


