%chk=000036454.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000036454

0 1
 S   -4.953200     -0.5628000      -2.052100    
 O  -0.1456000     -0.5936000      -1.652600    
 N  -0.8154000     -5.9799999E-02  0.5448000    
 N   -2.130000     -0.4460000      0.4808000    
 N    3.231100      -3.535400     -0.6758000    
 C    1.449700      0.3627000     -1.7300000E-02
 C    2.493700     -0.7483000     -7.8699999E-02
 C    1.116300      0.7582000       1.413400    
 C   7.5199999E-02 -0.1701000     -0.5267000    
 C  -0.2270000      0.4838000       1.684900    
 C    1.870700       1.536500     -0.8431000    
 C    2.091500      -1.936900      0.7917000    
 C    1.935000       1.307300       2.387200    
 C    3.124500      -3.058500      0.6981000    
 C  -0.7934000      0.7471000       2.919700    
 C    3.135500       1.556200      -1.426200    
 C   0.9965000       2.605400      -1.025100    
 C    1.379800       1.580100       3.640000    
 C   -2.845700      0.3468000     -0.5208000    
 C   2.7500000E-02   1.302500       3.903500    
 C   -2.227300      -1.873100      0.1683000    
 C    3.528000       2.651300      -2.196000    
 C    1.388900       3.700300      -1.795000    
 C    2.654700       3.723200      -2.380300    
 C   -4.306900     -1.1200000E-02 -0.5802000    
 C    4.238300      -4.592900     -0.7777000    
 C    1.935500      -4.020600      -1.154800    
 C   -5.219100      5.0500002E-02  0.4285000    
 C   -6.506100     -0.3708000     -1.4600000E-02
 C   -6.503000     -0.7320000      -1.343900    
 H    3.465600     -0.4078000      0.3037000    
 H    2.626800      -1.081600      -1.115600    
 H    1.085600      -2.305100      0.5707000    
 H    2.065200      -1.637600       1.846700    
 H    2.979600       1.522300       2.190100    
 H    2.840600      -3.869000       1.382000    
 H    4.095500      -2.676800       1.038500    
 H   -1.835600      0.5360000       3.131300    
 H    3.871000      0.7666000      -1.334000    
 H   5.2000000E-03   2.616500     -0.5807000    
 H    2.000000       2.011500       4.421300    
 H   -2.401100      0.2655000      -1.520000    
 H   -2.784400       1.410000     -0.2479000    
 H  -0.3825000       1.523000       4.885500    
 H   -3.235300      -2.254000      0.3652000    
 H   -1.567500      -2.455100      0.8242000    
 H   -1.968900      -2.118300     -0.8678000    
 H    4.513400       2.670500      -2.652800    
 H   0.7092000       4.535200      -1.938400    
 H    2.960400       4.575800      -2.979700    
 H    4.360400      -4.910200      -1.819300    
 H    3.977800      -5.471600     -0.1765000    
 H    5.216200      -4.225700     -0.4468000    
 H    1.227800      -3.206400      -1.335800    
 H    1.482000      -4.747700     -0.4713000    
 H    2.051300      -4.511000      -2.129200    
 H   -4.996600      0.3783000       1.435800    
 H   -7.389300     -0.4067000      0.6098000    
 H   -7.336700      -1.087100      -1.933100    


%chk=000036454-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000036454

0 1
S -5.358291 -0.631751 -2.163500
O 0.001677 -0.888718 -1.596388
N -0.895122 -0.115728 0.454293
N -2.249470 -0.537434 0.315737
N 3.578184 -3.479014 -0.621906
C 1.436880 0.332486 0.109225
C 2.563903 -0.753301 0.147638
C 0.976400 0.748543 1.505517
C 0.134170 -0.301448 -0.488211
C -0.407684 0.478659 1.653436
C 1.862319 1.514414 -0.799576
C 2.197056 -2.031552 0.929522
C 1.689009 1.286123 2.589090
C 3.274710 -3.129249 0.787316
C -1.114575 0.745362 2.836573
C 2.197720 1.256747 -2.156534
C 1.917396 2.850888 -0.330262
C 1.002195 1.563154 3.801186
C -2.911829 0.140861 -0.851642
C -0.384305 1.300362 3.917414
C -2.373327 -2.023172 0.312827
C 2.596318 2.305502 -3.011599
C 2.318849 3.901286 -1.187838
C 2.664856 3.634115 -2.530587
C -4.410523 0.006637 -0.759168
C 4.761700 -4.355259 -0.723492
C 2.417865 -4.026661 -1.355323
C -5.256404 0.317917 0.296120
C -6.651950 0.067970 0.025557
C -6.885343 -0.437282 -1.243845
H 3.470321 -0.289375 0.584643
H 2.823817 -1.039091 -0.885972
H 1.223904 -2.424570 0.575329
H 2.071908 -1.806501 2.006262
H 2.762839 1.488296 2.504495
H 2.946512 -4.031449 1.370458
H 4.217774 -2.773833 1.248676
H -2.182286 0.519102 2.907937
H 2.115710 0.238341 -2.549424
H 1.641487 3.077757 0.703797
H 1.548890 1.983705 4.651975
H -2.537087 -0.258647 -1.818076
H -2.618579 1.205586 -0.798498
H -0.900769 1.522235 4.858101
H -3.447242 -2.271382 0.332557
H -1.904186 -2.420173 1.228185
H -1.904795 -2.490761 -0.577472
H 2.848406 2.086224 -4.055341
H 2.356819 4.927564 -0.804687
H 2.976139 4.448300 -3.194790
H 5.010086 -4.524508 -1.786706
H 4.618286 -5.356631 -0.240439
H 5.629393 -3.867985 -0.242945
H 1.612364 -3.275648 -1.427335
H 1.996636 -4.951662 -0.882656
H 2.726036 -4.280616 -2.385219
H -4.879195 0.708206 1.244505
H -7.452002 0.260532 0.744603
H -7.828169 -0.704074 -1.717643


