%chk=000178604.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm

000178604

0 1
 S   -1.083600      -1.888700      0.5909000    
 P   1.7000000E-03 -0.5448000     -0.6218000    
 O  -0.1921000     -0.9416000      -2.064700    
 N  -0.5333000      0.9843000     -0.2515000    
 N    1.572200     -0.5970000     -0.1019000    
 C  -0.5028000       1.357100       1.169300    
 C  -1.7600000E-02   2.074400      -1.090800    
 C    2.512600      0.3642000     -0.6932000    
 C    2.184700      -1.901800      0.1323000    
 C   -1.283100       2.639700       1.450000    
 C  -0.7808000       3.380600     -0.8811000    
 C    3.993400      2.5500000E-02 -0.4952000    
 C    3.354700      -1.800000       1.114000    
 C  -0.7861000       3.790300      0.5854000    
 C    4.237500     -0.5734000      0.8808000    
 C   -2.817200      -1.640700      0.1570000    
 C   -2.898800      -1.203700      -1.308300    
 C   -3.559300      -2.965000      0.3588000    
 C   -3.402000     -0.5594000       1.070000    
 H   0.5356000       1.491100       1.497700    
 H  -0.9190000      0.5755000       1.807900    
 H  -0.1088000       1.794000      -2.146300    
 H    1.024800       2.316600     -0.9139000    
 H    2.393200       1.306100     -0.1565000    
 H    2.320200      0.5142000      -1.760600    
 H    2.520200      -2.328100     -0.8219000    
 H    1.487000      -2.630400      0.5499000    
 H   -2.351700       2.485800       1.263100    
 H   -1.182600       2.907200       2.508200    
 H  -0.3326000       4.176400      -1.487100    
 H   -1.814500       3.259300      -1.229500    
 H    4.603500      0.9262000     -0.6280000    
 H    4.313500     -0.6897000      -1.263600    
 H    3.962200      -2.709400       1.031200    
 H    2.978300      -1.772500       2.144300    
 H   -1.421000       4.671500      0.7287000    
 H   0.2289000       4.070000      0.8929000    
 H    5.293100     -0.8408000       1.001800    
 H    4.016900      0.1810000       1.646600    
 H   -2.430400      -1.924800      -1.986600    
 H   -3.954700      -1.165600      -1.610300    
 H   -2.525800     -0.1950000      -1.496200    
 H   -3.512000      -3.303100       1.400900    
 H   -3.152300      -3.761000     -0.2763000    
 H   -4.620100      -2.859600      0.1024000    
 H   -3.045700      0.4369000      0.8122000    
 H   -4.492900     -0.5219000      0.9581000    
 H   -3.198700     -0.7504000       2.129900    


%chk=000178604-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000178604

0 1
S -1.131668 -1.143110 0.863834
P 0.067770 0.084243 -0.732622
O -0.564098 0.011094 -2.212603
N 0.208639 1.736062 -0.210626
N 1.667050 -0.531562 -0.403436
C 0.595494 2.068172 1.178909
C -0.462472 2.816558 -0.968317
C 2.856577 0.265231 -0.834284
C 1.926109 -1.987978 -0.296406
C -0.587599 2.653496 1.987155
C -1.660099 3.412972 -0.192097
C 4.153024 -0.398919 -0.292836
C 2.883713 -2.253855 0.896221
C -1.232155 3.840136 1.232198
C 3.887770 -1.076586 1.069753
C -2.766217 -1.631149 -0.101079
C -2.407377 -2.567117 -1.272221
C -3.594209 -2.364842 0.978653
C -3.483307 -0.357697 -0.590430
H 1.418506 2.815476 1.141241
H 0.994095 1.158413 1.663173
H -0.779514 2.406782 -1.943217
H 0.286704 3.615507 -1.159517
H 2.749939 1.286151 -0.428009
H 2.906131 0.348318 -1.941566
H 2.367944 -2.360809 -1.245020
H 0.968071 -2.514349 -0.148242
H -1.337684 1.855583 2.150285
H -0.221842 2.977075 2.981447
H -2.061495 4.279222 -0.753157
H -2.466219 2.656131 -0.129175
H 4.940693 0.373259 -0.211377
H 4.521945 -1.156197 -1.011348
H 3.425847 -3.202222 0.711818
H 2.294203 -2.384766 1.822194
H -2.100549 4.228774 1.797041
H -0.498916 4.671488 1.159639
H 4.832627 -1.436490 1.518034
H 3.466295 -0.325785 1.765397
H -1.874738 -3.465453 -0.912764
H -3.338946 -2.894916 -1.776043
H -1.779183 -2.041346 -2.011727
H -3.821309 -1.704469 1.834479
H -3.066317 -3.259434 1.354145
H -4.552513 -2.693214 0.530861
H -2.870261 0.168034 -1.342898
H -4.443325 -0.640812 -1.066720
H -3.702434 0.324400 0.250258


