%chk=000031527.chk
%nprocshared=8
%mem=21GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000031527

0 1
 S   -3.531100       1.752500      0.8253000    
 O    2.504800      -2.633800      0.4095000    
 O   -3.676600      0.9389000       2.024300    
 O   -3.798600       3.183300      0.8867000    
 N   0.6865000      -1.192500      0.2705000    
 N    2.011100      0.9430000      -1.279600    
 N   -2.025500      -3.662300     -0.4959000    
 C   8.3999999E-02  9.0800002E-02  1.4800000E-02
 C   0.6975000       1.082400     -0.7831000    
 C  -0.2285000      -2.323000      0.4826000    
 C    3.090400      0.6829000     -0.4196000    
 C   -1.921700       1.503700      0.1979000    
 C   -1.228300      0.3296000      0.4887000    
 C    2.058100      -1.483900      0.3433000    
 C    3.071400     -0.4146000      0.4447000    
 C   -1.146900      -2.520400     -0.7145000    
 C  -3.6100000E-02   2.261200      -1.071000    
 C   -1.325500       2.471200     -0.5883000    
 C    2.322100       1.546700      -2.577900    
 C   -4.602200       1.079000     -0.4249000    
 C    4.203900       1.547600     -0.3543000    
 C    4.124300     -0.6298000       1.353400    
 C    5.246700       1.334600      0.5496000    
 C    5.203100      0.2476000       1.410400    
 C   -2.886200      -3.881800      -1.659800    
 C   -2.838600      -3.465800      0.7059000    
 C   -6.058300       1.212900     -3.8699999E-02
 H   0.3386000      -3.248400      0.6405000    
 H  -0.7371000      -2.146000       1.434600    
 H   -1.729500     -0.3951000       1.122600    
 H   -1.744300      -1.637900     -0.9605000    
 H  -0.5188000      -2.712800      -1.595100    
 H   0.4042000       3.056800      -1.668300    
 H   -1.837300       3.395400     -0.8395000    
 H    2.499600       2.625000      -2.497200    
 H    1.506500       1.380600      -3.292400    
 H    3.212100       1.083000      -3.020900    
 H   -4.405200       1.616100      -1.357600    
 H   -4.338500      2.5000000E-02 -0.5558000    
 H    4.263300       2.426500     -0.9923000    
 H    4.119500      -1.489500       2.020000    
 H    6.085300       2.023700      0.5831000    
 H    6.010300      7.5300001E-02   2.115600    
 H   -2.282700      -4.053400      -2.558200    
 H   -3.500700      -4.778400      -1.521000    
 H   -3.552500      -3.032100      -1.848300    
 H   -3.604400      -4.247900      0.7788000    
 H   -2.249000      -3.567500       1.621800    
 H   -3.353900      -2.498300      0.7102000    
 H   -6.699000      0.7904000     -0.8187000    
 H   -6.269700      0.6859000      0.8973000    
 H   -6.337300       2.262400      9.8999999E-02


%chk=000031527-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000031527

0 1
S -3.547805 1.882572 1.130236
O 2.395492 -2.564563 1.172062
O -3.658477 0.939217 2.468332
O -3.782356 3.503805 1.179209
N 0.669113 -1.188120 0.443790
N 1.947962 0.790661 -1.313396
N -2.046005 -3.628815 -0.630178
C 0.083840 0.094963 0.179680
C 0.662512 1.031405 -0.736620
C -0.252062 -2.360522 0.538802
C 3.063562 0.635521 -0.422686
C -1.856057 1.556121 0.356021
C -1.181125 0.394856 0.745954
C 2.022139 -1.420628 0.761729
C 3.041809 -0.327359 0.628414
C -0.937200 -2.667670 -0.815329
C -0.053096 2.212655 -1.077577
C -1.328418 2.488547 -0.547360
C 2.210892 1.354951 -2.651145
C -4.832017 1.171480 -0.157566
C 4.221712 1.442367 -0.594123
C 4.153902 -0.419086 1.505864
C 5.315933 1.333754 0.286501
C 5.279048 0.412660 1.358372
C -2.275554 -4.499597 -1.799652
C -3.289221 -2.998310 -0.149160
C -6.233494 1.409247 0.394273
H 0.359717 -3.218123 0.853367
H -1.004423 -2.197128 1.329431
H -1.642907 -0.260200 1.490743
H -1.284136 -1.719795 -1.298435
H -0.185990 -3.114774 -1.490869
H 0.402105 2.931978 -1.763946
H -1.868844 3.408685 -0.790230
H 2.416700 2.447089 -2.654792
H 1.336758 1.167002 -3.295943
H 3.082678 0.840595 -3.087918
H -4.609494 1.725792 -1.083604
H -4.551743 0.109153 -0.247456
H 4.262519 2.173276 -1.406411
H 4.125516 -1.195270 2.276546
H 6.192528 1.974174 0.138043
H 6.122720 0.328725 2.050263
H -1.341003 -5.025455 -2.061692
H -3.034579 -5.262358 -1.548495
H -2.631846 -3.948411 -2.706997
H -4.036488 -3.777384 0.083522
H -3.105463 -2.429168 0.778943
H -3.742896 -2.297271 -0.899963
H -6.982064 1.019684 -0.320139
H -6.372460 0.891264 1.358675
H -6.422636 2.486606 0.540610


