%chk=000068902.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000068902

0 1
 S   -3.030400      -3.842500      0.6869000    
 N   -1.634900      0.7549000     -0.3851000    
 N   0.2471000     -0.5896000      0.2011000    
 N   -1.923700      -1.441400      0.3942000    
 N    3.377000       2.206800      0.2377000    
 N  -0.6780000      -3.341500     -0.2606000    
 C   -3.095400      0.8223000     -0.5326000    
 C   -3.717400       1.243900      0.7992000    
 C   -3.438400       1.794000      -1.662300    
 C   -3.428600       2.703000       1.150600    
 C   -3.151800       3.250300      -1.296900    
 C   -3.820600       3.644300      1.6000001E-02
 C   -1.116600     -0.3668000      1.2900000E-02
 C    1.320400      0.3315000      0.2085000    
 C    2.645000     -7.6700002E-02 -1.0000000E-03
 C    1.030800       1.670500      0.4308000    
 C    3.655500      0.9072000      2.2200000E-02
 C    2.086100       2.559900      0.4355000    
 C   -1.759400      -2.791900      0.2305000    
 C    2.971800      -1.424400     -0.2290000    
 C    4.970600      0.5005000     -0.1860000    
 C    4.295300      -1.803100     -0.4343000    
 C    5.295700     -0.8393000     -0.4126000    
 C    1.821600       4.009700      0.6705000    
 C   -2.066600      -5.170400      0.1880000    
 C  -0.8551000      -4.711100     -0.2845000    
 H   -3.514600     -0.1402000     -0.8507000    
 H   -3.373900      0.6141000       1.626800    
 H   -4.805000       1.110100      0.7358000    
 H   -4.504800       1.697800      -1.903900    
 H   -2.881900       1.532600      -2.570400    
 H   -2.362600       2.825700       1.376700    
 H   -3.977500       2.976100       2.059100    
 H   -3.505000       3.906100      -2.100800    
 H   -2.068800       3.404200      -1.215800    
 H   -4.910200       3.629900     -0.1105000    
 H   -3.543100       4.671700      0.2772000    
 H   0.5130000      -1.541000      0.4284000    
 H   -2.858000      -1.201400      0.7116000    
 H   3.8100000E-02   2.042700      0.6460000    
 H    2.225000      -2.211400     -0.2675000    
 H    5.772600       1.236300     -0.1741000    
 H    4.544300      -2.844700     -0.6131000    
 H    6.331000      -1.125700     -0.5726000    
 H    1.367500       4.159100       1.655300    
 H    2.749400       4.590200      0.6348000    
 H    1.148000       4.403300     -9.7499996E-02
 H   -2.419200      -6.189100      0.2621000    
 H  -5.9099998E-02  -5.338800     -0.6617000    


%chk=000068902-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000068902

0 1
S -2.892289 -4.258567 -0.102578
N -1.813126 0.819765 -0.442115
N 0.086684 -0.607136 -0.152296
N -2.074262 -1.575305 -0.249592
N 3.367671 2.157147 -0.086096
N -0.398135 -3.291071 0.025279
C -3.272551 1.025304 -0.571832
C -3.936663 1.190528 0.829902
C -3.520952 2.289377 -1.437186
C -3.474034 2.483970 1.541257
C -3.063388 3.581892 -0.723732
C -3.737272 3.729534 0.661134
C -1.278740 -0.362647 -0.287510
C 1.141395 0.324487 -0.138354
C 2.498073 -0.190173 -0.023284
C 0.960745 1.713259 -0.225209
C 3.570924 0.782336 -0.001916
C 2.092977 2.590763 -0.195391
C -1.658974 -2.883342 -0.113955
C 2.830189 -1.580896 0.064527
C 4.923612 0.327552 0.108889
C 4.162343 -1.995473 0.170181
C 5.219033 -1.035148 0.193476
C 1.876045 4.087993 -0.288145
C -1.492825 -5.383760 0.107826
C -0.306467 -4.683207 0.149321
H -3.778647 0.175143 -1.100120
H -3.714916 0.307704 1.462440
H -5.036727 1.225619 0.686700
H -4.607461 2.351470 -1.654339
H -2.994769 2.173560 -2.402900
H -2.390323 2.411087 1.755549
H -3.995748 2.580351 2.512993
H -3.291299 4.459480 -1.358941
H -1.964304 3.549067 -0.594878
H -4.832026 3.858289 0.525113
H -3.367963 4.640066 1.170976
H 0.323604 -1.614414 -0.052722
H -3.075410 -1.412293 -0.364471
H -0.050244 2.109801 -0.319866
H 2.046572 -2.347231 0.047669
H 5.705069 1.093617 0.122203
H 4.397246 -3.063853 0.234525
H 6.258761 -1.370536 0.276622
H 1.250153 4.452123 0.548573
H 2.847275 4.605357 -0.258106
H 1.354385 4.357196 -1.225992
H -1.665310 -6.454203 0.181216
H 0.677271 -5.136881 0.270052


