%chk=000080576.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000080576

0 1
 S   -3.687000       1.303200      -1.491600    
 O   -3.977700       3.221700      0.8130000    
 O   -3.445400       2.660200      -2.369600    
 O   -3.209300      0.1867000      -2.292300    
 O   -5.049700       1.327100     -0.9858000    
 N    5.406900       2.053200     -0.7548000    
 N  -0.5708000      -5.489300     -0.4192000    
 C   0.5344000     -0.1456000       1.199200    
 C  -0.7035000      0.7730000       1.088000    
 C    1.811000      0.4306000      0.6871000    
 C   0.2343000      -1.596600      0.7597000    
 C   -1.514200      0.6310000     -5.5000000E-03
 C  -0.9218000       1.681600       2.087900    
 C    3.011200      0.1597000       1.344100    
 C  -0.4025000      -2.419200       1.648900    
 C    1.804900       1.240600     -0.4485000    
 C   0.6217000      -1.982000     -0.4951000    
 C   -2.630000       1.461800     -0.1067000    
 C    4.199300       1.508700     -0.2702000    
 C  -0.2964000      -4.165100     -1.7899999E-02
 C   -2.891700       2.402600      0.8893000    
 C    4.205300      0.6989000      0.8655000    
 C  -0.6732000      -3.728900       1.252400    
 C    2.999100       1.779500     -0.9271000    
 C   0.3509000      -3.291600     -0.8916000    
 C   -2.037600       2.512500       1.986700    
 C    6.658600       1.348100     -0.5640000    
 C    5.409600       3.318400      -1.462100    
 C   -1.725200      -6.190800      0.1054000    
 C   0.2907000      -6.160500      -1.372200    
 C   -3.801900       4.470500      0.1471000    
 H   0.6951000     -0.2369000       2.287500    
 H   -1.298500     -8.2099997E-02 -0.7906000    
 H  -0.2597000       1.774600       2.942500    
 H    3.032500     -0.4696000       2.230000    
 H  -0.6979000      -2.086000       2.638500    
 H   0.8962000       1.461200     -0.9984000    
 H    1.110000      -1.324000      -1.203700    
 H    5.120700      0.4776000       1.406900    
 H   -1.168500      -4.386700       1.961000    
 H    2.961600       2.393200      -1.822700    
 H   0.6435000      -3.594500      -1.893000    
 H   -2.235200       3.242900       2.766600    
 H    7.038500       1.499500      0.4518000    
 H    7.425500       1.708400      -1.259000    
 H    6.546000      0.2738000     -0.7492000    
 H    6.411800       3.761500      -1.474700    
 H    4.749300       4.048800     -0.9810000    
 H    5.096900       3.182100      -2.502700    
 H   -1.522500      -6.574400       1.110900    
 H   -1.988700      -7.046700     -0.5261000    
 H   -2.607600      -5.541800      0.1396000    
 H    1.348800      -5.964800      -1.164500    
 H   6.0600001E-02  -5.842600      -2.394500    
 H   0.1577000      -7.247300      -1.327600    
 H   -2.525600       2.791900      -2.699900    
 H   -2.895100       4.497100     -0.4668000    
 H   -3.747700       5.264500      0.8976000    
 H   -4.671600       4.649600     -0.4911000    


%chk=000080576-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000080576

0 1
S -3.926494 1.025378 -1.090473
O -3.622952 3.823313 0.934689
O -3.537513 2.214013 -2.497227
O -3.552867 -0.454588 -1.629165
O -5.441842 1.295326 -0.591849
N 5.705172 1.993383 -0.578585
N -0.662434 -5.397124 -0.670915
C 0.633911 -0.103054 1.383718
C -0.543326 0.872364 1.208624
C 1.951950 0.494735 0.865030
C 0.339653 -1.504610 0.827690
C -1.564226 0.672264 0.263040
C -0.619512 2.037344 2.022026
C 3.179580 0.113421 1.462760
C -0.423440 -2.419402 1.596768
C 2.014597 1.389034 -0.231213
C 0.763757 -1.929631 -0.454495
C -2.621862 1.605056 0.137026
C 4.479661 1.501844 -0.109534
C -0.334509 -4.126388 -0.181339
C -2.697102 2.792906 0.917076
C 4.416110 0.597186 0.998874
C -0.757625 -3.698587 1.118082
C 3.241486 1.886050 -0.713944
C 0.440418 -3.205718 -0.955175
C -1.658223 2.963005 1.881057
C 6.956813 1.572700 0.059457
C 5.735743 2.920658 -1.714270
C -1.495011 -6.298960 0.132095
C -0.261559 -5.785310 -2.027266
C -4.482727 4.174612 -0.218581
H 0.759689 -0.224817 2.481194
H -1.569039 -0.229001 -0.360553
H 0.165773 2.221942 2.764469
H 3.168370 -0.586788 2.308198
H -0.771927 -2.121335 2.594698
H 1.087298 1.714699 -0.717301
H 1.371269 -1.256042 -1.069674
H 5.332361 0.272989 1.500562
H -1.350948 -4.362259 1.753380
H 3.231759 2.576168 -1.562406
H 0.792962 -3.483356 -1.952547
H -1.708668 3.868506 2.493305
H 6.991152 1.856469 1.131906
H 7.807131 2.058680 -0.444919
H 7.106111 0.474778 -0.004838
H 6.778935 3.199194 -1.932893
H 5.172756 3.853116 -1.501952
H 5.305454 2.467463 -2.631576
H -1.019606 -6.538802 1.105203
H -1.640450 -7.245499 -0.412306
H -2.496791 -5.867990 0.340286
H 0.841153 -5.776915 -2.148303
H -0.692774 -5.111767 -2.797198
H -0.614675 -6.807847 -2.235378
H -3.961814 1.827238 -3.317844
H -5.370188 3.522468 -0.244321
H -3.926297 4.087019 -1.167711
H -4.768522 5.219769 -0.027964


