%chk=000040770.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040770

0 1
 S  -0.1303000       2.969700      0.9867000    
 O    2.183700      -1.188400     -0.8198000    
 O   -2.276000      -1.364700     -0.6022000    
 N    1.122900      0.6819000      0.1017000    
 N   -1.279900      0.5877000      0.2160000    
 C    2.358200       1.424400      3.0700000E-02
 C   -2.570200       1.231800      0.2647000    
 C   4.4999998E-03  -1.499600      0.1445000    
 C    3.396700      0.8416000      0.9928000    
 C    2.884600       1.453700      -1.406200    
 C   -3.237600       1.213000      -1.113000    
 C   -3.458600      0.5736000       1.323100    
 C    1.211500     -0.6755000     -0.2639000    
 C   -1.297300     -0.7745000     -0.1429000    
 C  -9.3900003E-02   1.360100      0.4314000    
 C    4.729800       1.578900      0.8946000    
 C    4.219200       2.188800      -1.501600    
 C   -4.628100       1.841700      -1.072400    
 C   -4.849500       1.201600       1.359800    
 C    5.251700       1.608700     -0.5391000    
 C   -5.511400       1.185400     -1.5200000E-02
 C   2.2200000E-02  -2.849700     -0.5957000    
 C   8.8200003E-02  -1.773400       1.657500    
 C  -2.2900000E-02  -2.643300      -2.073000    
 C    1.386300      -2.421800       2.006400    
 C  -0.9862000      -3.133400      -2.861300    
 C    1.482500      -3.618600       2.596300    
 H    2.241200       2.469300      0.3193000    
 H   -2.507800       2.284100      0.5430000    
 H    3.597400     -0.2167000      0.8028000    
 H    3.024100      0.9024000       2.023000    
 H    2.153700       1.959900      -2.050300    
 H    3.043500      0.4745000      -1.858700    
 H   -2.615800       1.771300      -1.824900    
 H   -3.363200      0.2218000      -1.549700    
 H   -3.583500     -0.5018000       1.161500    
 H   -2.992200      0.6764000       2.311300    
 H    4.606700       2.606100       1.259500    
 H    5.467500       1.096700       1.545900    
 H    4.599400       2.135700      -2.528100    
 H    4.067100       3.251400      -1.275000    
 H   -4.537700       2.913600     -0.8570000    
 H   -5.102900       1.755700      -2.056500    
 H   -5.478600      0.6647000       2.078800    
 H   -4.773200       2.236700       1.715300    
 H    5.511100      0.5904000     -0.8537000    
 H    6.172100       2.201700     -0.5843000    
 H   -5.719400      0.1486000     -0.3070000    
 H   -6.475700       1.703600      3.3500001E-02
 H  -0.8140000      -3.481000     -0.2662000    
 H   0.9355000      -3.419900     -0.3860000    
 H  -0.7631000      -2.389600       1.976300    
 H   1.3100000E-02 -0.8443000       2.236600    
 H   0.7819000      -2.104800      -2.563900    
 H    2.308300      -1.875600       1.837100    
 H  -0.9563000      -2.968400      -3.932800    
 H   -1.816200      -3.702900      -2.458200    
 H    2.453200      -4.026700       2.856200    
 H   0.6035000      -4.210300       2.826900    


%chk=000040770-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000040770

0 1
S -0.174975 2.905673 0.637520
O 2.282357 -1.300425 -0.740411
O -2.343231 -1.627965 0.296254
N 1.148582 0.565399 0.101875
N -1.267007 0.442458 0.153703
C 2.429081 1.377330 0.093205
C -2.611991 1.139369 0.047320
C 0.078739 -1.697218 0.219781
C 3.538402 0.763888 0.979116
C 2.911708 1.665688 -1.349248
C -3.394437 0.696682 -1.212566
C -3.447764 1.019742 1.343943
C 1.241469 -0.815978 -0.220579
C -1.269967 -0.973045 0.212233
C -0.090881 1.223915 0.287469
C 4.751135 1.729439 1.008795
C 4.140298 2.607971 -1.309842
C -4.680542 1.552898 -1.334784
C -4.744238 1.857278 1.199653
C 5.266940 2.031364 -0.419355
C -5.548381 1.447465 -0.057339
C -0.019438 -2.974718 -0.673106
C 0.339674 -2.114560 1.736240
C -0.216396 -2.673204 -2.145259
C 1.581524 -2.951932 1.948634
C -1.346125 -2.951678 -2.842905
C 1.580457 -4.169915 2.545702
H 2.135677 2.341010 0.547577
H -2.351936 2.205458 -0.077110
H 3.861507 -0.212495 0.578475
H 3.152474 0.604073 2.005083
H 2.090364 2.134459 -1.924324
H 3.178921 0.716650 -1.847106
H -2.758864 0.826596 -2.109656
H -3.666821 -0.369782 -1.144106
H -3.702819 -0.038442 1.529198
H -2.851271 1.386559 2.200936
H 4.458802 2.680157 1.500786
H 5.558284 1.285842 1.622559
H 4.510787 2.774417 -2.339353
H 3.833083 3.598552 -0.915548
H -4.408620 2.615395 -1.504966
H -5.257938 1.223946 -2.219923
H -5.363553 1.736494 2.108990
H -4.481467 2.933207 1.131350
H 5.650699 1.095135 -0.873928
H 6.116293 2.739932 -0.373676
H -5.901367 0.402379 0.058493
H -6.449020 2.083869 -0.155433
H -0.858085 -3.580909 -0.289589
H 0.917575 -3.542221 -0.529356
H -0.557686 -2.668234 2.068300
H 0.403322 -1.187532 2.343298
H 0.639653 -2.211699 -2.658879
H 2.533895 -2.519411 1.610914
H -1.430049 -2.725711 -3.912357
H -2.218180 -3.409946 -2.360468
H 2.508942 -4.728724 2.707534
H 0.652207 -4.642644 2.890839


