%chk=000022452.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022452

0 1
 S    3.994900     -7.9800002E-02  0.3819000    
 O    1.357700     -3.2099999E-02  0.8668000    
 O  -0.4299000       3.618300      0.7772000    
 O    1.346300       2.399200       1.198600    
 O   -4.554600     -0.5879000      -1.170000    
 O   -4.467200       1.580900     -0.8415000    
 O    2.032600      0.2741000      -1.335000    
 N   0.1567000       2.511200      0.8191000    
 N   -3.933800      0.4454000     -0.8216000    
 C  -8.9999996E-03  -2.393400      8.8399999E-02
 C  -0.6592000      -1.020800      6.2100001E-02
 C  -0.7224000      -3.388100       1.026700    
 C   7.3299997E-02  -2.977700      -1.327100    
 C   6.2300000E-02  9.0700001E-02  0.4544000    
 C   -1.972300     -0.9264000     -0.3604000    
 C  -0.8168000      -2.891600       2.464400    
 C  -0.5514000       1.342900      0.4236000    
 C   -2.585800      0.3258000     -0.3911000    
 C   -1.875500       1.460500      7.9999998E-04
 C    2.316600      8.0700003E-02 -0.1579000    
 C    4.868600      0.1196000      -1.186300    
 C    6.368800      4.8500001E-02 -0.9731000    
 H    1.023000      -2.320200      0.4504000    
 H  -0.1723000      -4.337700       1.023500    
 H   -1.732200      -3.616300      0.6649000    
 H   0.5868000      -2.289100      -2.007400    
 H   0.6355000      -3.918100      -1.320700    
 H  -0.9150000      -3.189700      -1.748800    
 H   -2.513100      -1.818800     -0.6615000    
 H   -1.240600      -3.673900       3.102400    
 H   0.1727000      -2.636100       2.856700    
 H   -1.462000      -2.012100       2.549700    
 H   -2.356700       2.435400     -2.4499999E-02
 H    4.608400       1.086800      -1.628400    
 H    4.557900     -0.6692000      -1.879000    
 H    6.718400      0.8422000     -0.3040000    
 H    6.670600     -0.9179000     -0.5549000    
 H    6.887300      0.1708000      -1.929900    


%chk=000022452-Freq.chk
%nprocshared=8
%mem=21GB
#p freq=noraman PBEPBE/SDD

000022452

0 1
S 4.012529 0.049152 0.451026
O 1.401322 -0.013736 0.656766
O -0.432432 3.627611 1.030215
O 1.435929 2.664641 0.143148
O -4.806156 -0.600416 -0.719827
O -4.663338 1.665494 -0.491143
O 2.152320 -0.021518 -1.582221
N 0.199325 2.635409 0.501766
N -4.146162 0.485250 -0.496424
C -0.068600 -2.449880 0.006638
C -0.715199 -1.065268 0.024335
C -0.792249 -3.452089 0.951842
C -0.015563 -2.985056 -1.451883
C 0.045025 0.108693 0.271046
C -2.096298 -0.912707 -0.236626
C -0.760394 -3.042938 2.439653
C -0.574514 1.388564 0.265999
C -2.688027 0.364313 -0.225973
C -1.952060 1.532250 0.033642
C 2.401184 0.011523 -0.368330
C 5.093448 0.051414 -1.122811
C 6.560853 0.204290 -0.707341
H 0.969675 -2.346122 0.372816
H -0.300583 -4.436764 0.827689
H -1.841050 -3.591355 0.620125
H 0.530941 -2.289750 -2.112753
H 0.496611 -3.963976 -1.475715
H -1.032712 -3.125196 -1.862915
H -2.728183 -1.780761 -0.444536
H -1.248901 -3.807763 3.069537
H 0.279285 -2.923785 2.797006
H -1.285220 -2.085047 2.610506
H -2.428651 2.515159 0.052886
H 4.741177 0.889389 -1.743856
H 4.900256 -0.895269 -1.651197
H 6.732606 1.150579 -0.165523
H 6.896604 -0.630475 -0.067162
H 7.195803 0.212241 -1.611908


