%chk=000052656.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000052656

0 1
 S    1.967800      -1.910800      -1.537900    
 O    1.382200      0.8373000      -1.546700    
 N   -2.742600      0.3631000     -0.4134000    
 C   -4.414500      0.2760000       1.506300    
 C   -5.187400      0.3040000      -1.124600    
 C   -5.456100     -0.7937000       1.165500    
 C   -4.896100       1.656600       1.033600    
 C   -5.887800     -0.7761000     -0.2951000    
 C   -5.326900       1.672900     -0.4405000    
 C   -3.019000     -8.5800000E-02  0.9518000    
 C   -3.716300     -6.3699998E-02  -1.418900    
 C   -1.385000     -5.1000002E-03 -0.8162000    
 C  -0.3624000      0.6738000      0.1056000    
 C    1.127200      0.3616000     -0.2173000    
 C    2.027200       1.192200      0.7417000    
 C    1.452400      -1.137700     -0.1322000    
 C    3.516300       1.090300      0.4852000    
 C    1.368600      -1.913900      0.9603000    
 C    4.245000      0.1036000       1.125400    
 C    4.114400       1.986100     -0.3830000    
 C    1.751900      -3.249200      0.6441000    
 C    2.101800      -3.387100     -0.6810000    
 C    5.616400      9.6000005E-03  0.8893000    
 C    5.485900       1.892100     -0.6191000    
 C    6.237000      0.9038000      1.7100001E-02
 H   -4.326000      0.3048000       2.601100    
 H   -5.700700      0.3551000      -2.094300    
 H   -6.343400     -0.6375000       1.793300    
 H   -5.080400      -1.789600       1.430500    
 H   -4.117300       2.410100       1.203800    
 H   -5.750900       1.965600       1.649000    
 H   -5.727700      -1.764700     -0.7424000    
 H   -6.972000     -0.6069000     -0.3363000    
 H   -6.375800       1.992500     -0.4928000    
 H   -4.755500       2.432000     -0.9887000    
 H   -2.840300      -1.163500       1.059500    
 H   -2.345500      0.4184000       1.649700    
 H   -3.455900      0.4332000      -2.363300    
 H   -3.634300      -1.142300      -1.608000    
 H   -1.261700      -1.094500     -0.8057000    
 H   -1.206900      0.3346000      -1.843100    
 H  -0.5187000       1.759800      4.4399999E-02
 H  -0.5014000      0.3808000       1.149600    
 H    1.828700      0.9176000       1.786900    
 H    1.751400       2.253800      0.6652000    
 H   0.9362000      0.2454000      -2.175500    
 H    1.055400      -1.584400       1.942300    
 H    3.781600     -0.5870000       1.822300    
 H    3.538700       2.759200     -0.8835000    
 H    1.769800      -4.067100       1.352600    
 H    2.429900      -4.284300      -1.186800    
 H    6.202000     -0.7571000       1.388100    
 H    5.969100       2.588500      -1.298200    
 H    7.305000      0.8312000     -0.1659000    


%chk=000052656-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000052656

0 1
S 2.697201 -1.881021 -1.023509
O 1.348435 0.712579 -1.782061
N -2.786357 0.278474 -0.371069
C -4.461591 -0.314796 1.460457
C -5.222857 0.713794 -0.986236
C -5.671928 -1.065645 0.843745
C -4.742256 1.209655 1.514161
C -6.110382 -0.474880 -0.532750
C -5.159726 1.796006 0.123378
C -3.113223 -0.631797 0.749732
C -3.799882 0.284560 -1.452604
C -1.403697 0.089449 -0.875433
C -0.356391 0.771031 0.033242
C 1.119700 0.439416 -0.336598
C 2.058181 1.453660 0.400041
C 1.457786 -1.008779 -0.022879
C 3.552280 1.220335 0.256105
C 1.002780 -1.829412 1.001524
C 4.303349 0.664557 1.322934
C 4.229321 1.563834 -0.943411
C 1.599297 -3.143495 1.018594
C 2.515272 -3.341167 -0.001293
C 5.695242 0.452311 1.198568
C 5.620078 1.353088 -1.071581
C 6.359225 0.797057 -0.000994
H -4.350295 -0.684270 2.501419
H -5.710804 1.158711 -1.878509
H -6.515301 -1.007910 1.559489
H -5.421068 -2.139996 0.747095
H -3.841864 1.732409 1.885438
H -5.547659 1.386470 2.254710
H -6.098425 -1.257372 -1.316299
H -7.156885 -0.117546 -0.468324
H -6.156494 2.274066 0.200640
H -4.444986 2.582208 -0.180307
H -3.122755 -1.704534 0.417394
H -2.297788 -0.541145 1.492379
H -3.445477 1.008822 -2.211427
H -3.876510 -0.711689 -1.965087
H -1.153845 -0.995394 -0.997077
H -1.346850 0.552543 -1.878700
H -0.495393 1.865265 -0.037876
H -0.530440 0.496987 1.090206
H 1.774006 1.436216 1.468794
H 1.789475 2.449626 -0.001012
H 0.893525 0.008260 -2.312547
H 0.252596 -1.511845 1.730737
H 3.793099 0.390543 2.254862
H 3.653718 1.980423 -1.776341
H 1.349174 -3.910103 1.756330
H 3.104610 -4.226670 -0.233424
H 6.259125 0.020923 2.033770
H 6.127966 1.622934 -2.004864
H 7.439089 0.636856 -0.099729


