%chk=000056112.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000056112

0 1
 S   -4.841000       1.444300      0.5283000    
 O    1.091100      -1.544500       1.463300    
 O  -0.3634000      -3.334400      0.1996000    
 O   -4.995600      0.3555000       1.475800    
 O   -6.010100       2.124700      3.8999999E-03
 N    4.819800      0.9736000      0.1715000    
 N    1.101900      0.5247000      0.4136000    
 N   -3.822700      0.9360000     -0.7703000    
 C    3.472200      0.4907000     -0.1606000    
 C    3.231600       1.093900      -1.546100    
 C    4.620200       1.311400      -2.137100    
 C    5.587700      0.8317000      -1.068000    
 C    2.409100      0.9284000      0.8388000    
 C    5.440000      0.2441000       1.270800    
 C    6.856500      0.7182000       1.522200    
 C   0.5378000     -0.6990000      0.7651000    
 C  -0.8162000     -0.9795000      0.2218000    
 C   -1.657700      9.0300001E-02 -1.1500000E-02
 C   -1.197300      -2.281400     -3.2200001E-02
 C   -2.933500     -0.1530000     -0.5203000    
 C   -2.473100      -2.524500     -0.5410000    
 C   -3.341300      -1.460300     -0.7851000    
 C   -3.381900       1.973900      -1.745600    
 C   -3.819300       2.671400       1.316400    
 C   0.4856000      -3.736300     -0.8732000    
 H    3.468800     -0.6050000     -0.2565000    
 H    2.636800      0.4214000      -2.174100    
 H    2.705700       2.055300      -1.496900    
 H    4.769900       2.377000      -2.347400    
 H    4.752600      0.7626000      -3.075100    
 H    6.496200       1.442100      -1.078800    
 H    5.861300     -0.2138000      -1.261600    
 H    2.392200       2.019200      0.9459000    
 H    2.603500      0.5019000       1.828600    
 H    4.865800      0.4086000       2.189500    
 H    5.448000     -0.8374000       1.085300    
 H   0.6196000       1.147700     -0.2254000    
 H    7.238600      0.2684000       2.445200    
 H    6.900700       1.805900       1.644700    
 H    7.541900      0.4287000      0.7194000    
 H   -1.369600       1.110900      0.2179000    
 H   -2.798000      -3.540400     -0.7489000    
 H   -4.333400      -1.660300      -1.181500    
 H   -3.067000       1.492900      -2.677700    
 H   -2.549400       2.562800      -1.351800    
 H   -4.213200       2.641300      -1.990600    
 H   -4.377300       3.063700       2.170400    
 H   -3.616100       3.484100      0.6182000    
 H   -2.898500       2.209700       1.672500    
 H    1.120800      -2.907300      -1.201400    
 H  -0.1114000      -4.105500      -1.713000    
 H    1.126700      -4.547300     -0.5170000    


%chk=000056112-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000056112

0 1
S -5.471113 1.501493 0.344357
O 1.114377 -0.695368 1.434069
O -0.717344 -3.176318 0.158920
O -6.452774 0.221093 0.138786
O -6.046576 3.023439 0.203691
N 5.044639 0.672776 -0.110503
N 1.264825 0.551601 -0.524184
N -3.929144 1.319790 -1.037819
C 3.761312 0.151326 -0.672954
C 3.974166 0.118736 -2.216558
C 5.239232 0.987336 -2.449928
C 6.070435 0.704211 -1.182833
C 2.604332 1.081422 -0.213722
C 5.456827 0.072083 1.175813
C 6.558460 0.882710 1.882565
C 0.595710 -0.301331 0.339090
C -0.813895 -0.650686 -0.080762
C -1.675392 0.439993 -0.380143
C -1.370330 -1.968004 -0.057708
C -3.053511 0.265183 -0.673178
C -2.761295 -2.142037 -0.325696
C -3.588609 -1.063639 -0.641075
C -3.391491 2.681596 -1.236242
C -4.703990 1.329854 2.108471
C 0.749037 -3.303040 0.138720
H 3.537867 -0.870497 -0.290093
H 4.162865 -0.916965 -2.553715
H 3.094197 0.489963 -2.773796
H 4.976016 2.059953 -2.489788
H 5.774754 0.726630 -3.378646
H 6.826869 1.484850 -0.986724
H 6.607322 -0.274495 -1.280891
H 2.723665 2.072766 -0.686909
H 2.668369 1.209517 0.880446
H 4.565137 0.023163 1.828789
H 5.806893 -0.983973 1.033331
H 0.842037 0.756765 -1.430823
H 6.795458 0.434493 2.864685
H 6.225387 1.923632 2.041127
H 7.490975 0.905658 1.290150
H -1.249655 1.448719 -0.355143
H -3.149871 -3.164546 -0.311952
H -4.647276 -1.213853 -0.873109
H -2.880390 2.695970 -2.216864
H -2.682705 3.039967 -0.457822
H -4.242681 3.382458 -1.281562
H -5.565735 1.367409 2.789384
H -4.026336 2.183623 2.243015
H -4.188015 0.361151 2.138359
H 1.186269 -2.907661 1.069219
H 1.178419 -2.767706 -0.730029
H 0.927875 -4.384113 0.038185


