%chk=000047312.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047312

0 1
 S  -0.2050000      -2.223800      0.6590000    
 O    3.661800      3.6300000E-02 -0.3084000    
 O  -0.5602000      -3.070800       1.781600    
 O   0.6129000      -2.746000     -0.4190000    
 O    3.094800      -1.475800       1.336400    
 N   0.4981000     -0.7887000       1.234300    
 N    6.498300      0.9171000      -1.962300    
 C    1.411200     -1.3100000E-02  0.3620000    
 C    1.377200       1.465400      0.7567000    
 C   6.9999998E-04   2.072600      0.6344000    
 C   -1.701400      -1.629700     -7.0699997E-02
 C    2.797700     -0.5891000      0.5466000    
 C  -0.3805000       2.656100     -0.5637000    
 C  -0.8577000       2.035300       1.722000    
 C   -1.701500      -1.259800      -1.404500    
 C   -2.844800      -1.545300      0.7047000    
 C   -4.043700     -0.6987000      -1.214500    
 C   -2.881900     -0.7905000      -1.980800    
 C   -4.025200      -1.076100      0.1283000    
 C   -1.652600       3.216900     -0.6770000    
 C   -2.129900       2.596100       1.608600    
 C   -2.527300       3.186900      0.4090000    
 C   -5.306100     -0.1975000      -1.830700    
 C    5.020700     -0.4087000     -0.2478000    
 C    5.844300      0.3310000      -1.204100    
 H    1.112600     -0.1355000     -0.6850000    
 H    2.079200       2.042300      0.1400000    
 H    1.737800       1.592700       1.787300    
 H   0.6129000     -0.6606000       2.247400    
 H   0.2925000       2.681100      -1.416000    
 H  -0.5585000       1.581900       2.662600    
 H  -0.8070000      -1.316600      -2.016700    
 H   -2.847200      -1.826300       1.753300    
 H   -2.882700     -0.4957000      -3.026800    
 H   -4.922900      -1.005100      0.7367000    
 H   -1.962900       3.675100      -1.611500    
 H   -2.811300       2.572300       2.454000    
 H   -3.518400       3.622000      0.3202000    
 H   -6.183700     -0.6542000      -1.360800    
 H   -5.349900     -0.4426000      -2.897300    
 H   -5.372800      0.8891000      -1.717400    
 H    5.404200     -0.2530000      0.7670000    
 H    5.058300      -1.479300     -0.4794000    


%chk=000047312-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000047312

0 1
S -0.227853 -1.914077 -0.568122
O 4.066423 -0.022928 -0.018775
O 0.005863 -3.467192 -0.134498
O 0.319478 -1.336884 -1.995788
O 3.135663 -1.435439 1.594562
N 0.523586 -0.757174 0.746856
N 6.483130 1.122800 2.220143
C 1.665531 0.019274 0.226001
C 1.556644 1.520808 0.665192
C 0.359061 2.222167 0.044869
C -2.062447 -1.544725 -0.414699
C 2.994222 -0.581325 0.695033
C 0.309794 2.461608 -1.353744
C -0.721271 2.665417 0.846853
C -2.550798 -0.317163 -0.890016
C -2.872152 -2.541465 0.149161
C -4.809382 -1.059558 -0.220606
C -3.938644 -0.087864 -0.785803
C -4.258850 -2.284162 0.238456
C -0.789661 3.130558 -1.935039
C -1.822820 3.339514 0.270618
C -1.860948 3.574898 -1.122951
C -6.296651 -0.781704 -0.102484
C 5.423640 -0.488237 0.380854
C 6.004399 0.402921 1.399137
H 1.640123 -0.022355 -0.884235
H 2.495087 2.018258 0.354597
H 1.500870 1.563110 1.767579
H 0.802260 -1.390874 1.525743
H 1.136204 2.127587 -1.993588
H -0.701359 2.477122 1.926453
H -1.883648 0.430761 -1.329336
H -2.433305 -3.486244 0.485836
H -4.347446 0.862496 -1.147853
H -4.918012 -3.046907 0.667833
H -0.807878 3.311085 -3.015606
H -2.646501 3.680292 0.908034
H -2.708716 4.105525 -1.571091
H -6.866820 -1.700906 0.113500
H -6.699232 -0.339206 -1.031229
H -6.500122 -0.063595 0.714984
H 5.362919 -1.518660 0.775351
H 6.019720 -0.459858 -0.544482


