%chk=000041693.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000041693

0 1
 S   -6.621200     -0.8280000      -1.234700    
 O    2.041100      -1.310100       2.317100    
 O    2.755500      -2.602700      -1.142700    
 N   -1.818900      0.1250000      5.5199999E-02
 N    2.344900     -0.4328000     -0.3073000    
 C    1.023100     -0.6886000      0.2441000    
 C   0.4710000      0.6144000      0.8544000    
 C   8.3499998E-02  -1.143900     -0.8894000    
 C   -1.014200      0.5244000       1.216300    
 C   -1.388900      -1.176600     -0.4705000    
 C    1.162700      -1.781600       1.315200    
 C   -3.239500      9.3999997E-02  0.4022000    
 C    2.908100      0.9041000     -0.1796000    
 C    3.109200      -1.434200     -0.9654000    
 C   -4.112300      0.3111000     -0.8355000    
 C    4.491800     -0.9945000      -1.438500    
 C    2.677500       1.855700      -1.173200    
 C    3.677400       1.233500      0.9364000    
 C   -5.579200      0.3033000     -0.4823000    
 C    2.225600      -2.269100       3.353600    
 C    5.253100      -2.104500      -2.147300    
 C    3.216400       3.136400      -1.051000    
 C    4.216300       2.514300       1.058600    
 C   -6.251400       1.114900      0.4050000    
 C    3.985700       3.465700      6.4900003E-02
 C   -7.640400      0.8035000      0.4680000    
 C   -7.976800     -0.2338000     -0.3735000    
 H    1.018400      0.9220000       1.753400    
 H   0.5223000       1.447300      0.1437000    
 H   0.1866000     -0.4651000      -1.748000    
 H   0.3528000      -2.139900      -1.258400    
 H   -1.161500     -0.1671000       2.055200    
 H   -1.331900       1.516300       1.562500    
 H   -1.971800      -1.444400      -1.358600    
 H   -1.551600      -1.974000      0.2655000    
 H    1.542500      -2.723400      0.9069000    
 H   0.1936000      -2.006200       1.774400    
 H   -3.511000     -0.8344000      0.9228000    
 H   -3.461900      0.9074000       1.106300    
 H   -3.874700       1.281000      -1.292300    
 H   -3.905800     -0.4501000      -1.596300    
 H    4.388900     -0.1586000      -2.137300    
 H    5.083900     -0.6736000     -0.5758000    
 H    2.080700       1.609000      -2.047400    
 H    3.874600      0.5017000       1.714200    
 H    2.909500      -1.845700       4.094000    
 H    2.668300      -3.185700       2.952000    
 H    1.272800      -2.491400       3.843500    
 H    4.707000      -2.454900      -3.029400    
 H    5.407300      -2.961900      -1.483800    
 H    6.234000      -1.745000      -2.473300    
 H    3.037200       3.877000      -1.824900    
 H    4.817200       2.770100       1.926300    
 H   -5.777100       1.898700      0.9817000    
 H    4.405900       4.462700      0.1597000    
 H   -8.356600       1.315100       1.097700    
 H   -8.953700     -0.6711000     -0.5240000    


%chk=000041693-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000041693

0 1
S -6.515616 -1.181612 0.477098
O 2.024588 -1.336925 2.331738
O 2.635118 -2.454175 -1.327917
N -1.880409 0.089248 0.154642
N 2.403600 -0.312556 -0.408076
C 1.037125 -0.636326 0.194864
C 0.449735 0.620743 0.896683
C 0.060543 -1.034192 -0.955854
C -1.019451 0.421005 1.317639
C -1.407508 -1.154078 -0.502362
C 1.200561 -1.800051 1.203889
C -3.314639 0.043951 0.519334
C 3.018369 0.980755 -0.158816
C 3.113068 -1.292510 -1.116121
C -4.245872 0.147230 -0.719600
C 4.514913 -0.913820 -1.624058
C 3.013402 1.972794 -1.168951
C 3.628293 1.248292 1.091096
C -5.705622 0.215475 -0.358358
C 2.281181 -2.411783 3.287252
C 5.271869 -2.130280 -2.186278
C 3.625305 3.224951 -0.935185
C 4.236433 2.502275 1.322055
C -6.616058 1.243211 -0.557980
C 4.239872 3.492162 0.310578
C -7.948413 0.964618 -0.070743
C -8.072546 -0.285089 0.510731
H 1.044725 0.875032 1.789425
H 0.492050 1.475246 0.197675
H 0.123932 -0.241408 -1.725258
H 0.391877 -1.979502 -1.416037
H -1.089263 -0.361124 2.117635
H -1.386466 1.364526 1.762984
H -2.026638 -1.350037 -1.396140
H -1.536637 -2.038660 0.176285
H 1.680562 -2.661933 0.703226
H 0.204522 -2.113888 1.581494
H -3.570314 -0.883513 1.095467
H -3.528595 0.901901 1.183772
H -3.973617 1.061312 -1.278627
H -4.060021 -0.709141 -1.396544
H 4.415950 -0.133604 -2.404227
H 5.088963 -0.438097 -0.806314
H 2.526142 1.759767 -2.127260
H 3.598265 0.468699 1.860159
H 2.900753 -1.978552 4.088909
H 2.825808 -3.254665 2.812191
H 1.336137 -2.799837 3.724153
H 4.694373 -2.615454 -2.990594
H 5.438631 -2.890397 -1.403580
H 6.253006 -1.817283 -2.587526
H 3.618135 3.989358 -1.720229
H 4.706915 2.706947 2.290441
H -6.337755 2.180439 -1.047765
H 4.713218 4.463534 0.492409
H -8.780728 1.668174 -0.152021
H -8.945770 -0.755454 0.958997


