%chk=000039978.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000039978

0 1
 S  -4.2199999E-02  0.3280000      -1.039900    
 S    2.790700       1.117100      -1.222900    
 N    1.917000      -1.253000     -0.1739000    
 N    5.256000      -2.706800     -0.7219000    
 C   -6.621300      0.2266000      3.4499999E-02
 C   -5.145700      2.0600000E-02  9.3999997E-02
 C   -7.099800      0.4746000      -1.429800    
 C   -7.163900       1.440100      0.8605000    
 C   -7.388900      -1.019600      0.5752000    
 C   -4.351200      0.8814000      0.8512000    
 C   -4.559700      -1.032900     -0.6078000    
 C   -2.397400     -0.3630000      0.2041000    
 C   -2.970700      0.6889000      0.9064000    
 C   -3.179300      -1.225600     -0.5525000    
 C  -0.9093000     -0.5710000      0.2645000    
 C    3.815600       3.286800      0.2089000    
 C    5.270100       2.948800     -0.1291000    
 C    2.911000       2.060200      0.3255000    
 C    1.635300     -0.1060000     -0.7101000    
 C    6.141200       4.195900     -0.1321000    
 C    3.247400      -1.631700      6.6900000E-02
 C    3.862600      -1.329900       1.272200    
 C    3.973500      -2.313500     -0.8904000    
 C    5.181200      -1.717900       1.482900    
 C    5.827900      -2.397900      0.4636000    
 H   -6.596200       1.347700      -1.861200    
 H   -8.180300      0.6547000      -1.471200    
 H   -6.890100     -0.3823000      -2.079500    
 H   -6.737000       2.387200      0.5105000    
 H   -6.942100       1.330300       1.928500    
 H   -8.253400       1.525900      0.7669000    
 H   -7.096800      -1.238200       1.609100    
 H   -7.186500      -1.915700     -2.1700000E-02
 H   -8.473000     -0.8583000      0.5586000    
 H   -4.753800       1.715400       1.415300    
 H   -5.154400      -1.718000      -1.205300    
 H   -2.360600       1.365600       1.498400    
 H   -2.733500      -2.048900      -1.103700    
 H  -0.6917000      -1.642500      0.1831000    
 H  -0.5269000     -0.2502000       1.240900    
 H    3.786500       3.823000       1.165900    
 H    3.411600       3.975900     -0.5438000    
 H    5.343000       2.476300      -1.114200    
 H    5.665600       2.236600      0.6045000    
 H    3.281200       1.412800       1.123900    
 H    1.906700       2.390300      0.6119000    
 H    7.176100       3.934600     -0.3746000    
 H    6.135100       4.681500      0.8489000    
 H    5.789700       4.917900     -0.8759000    
 H    3.325200     -0.8060000       2.057400    
 H    3.539500      -2.575400      -1.850400    
 H    5.685700      -1.497100       2.416400    
 H    6.856700      -2.722900      0.5784000    


%chk=000039978-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000039978

0 1
S 0.694522 0.616278 0.493416
S 3.787624 0.969681 0.816627
N 2.407837 -1.469592 0.836596
N 5.788252 -2.955741 0.168440
C -6.093499 0.744748 -0.129242
C -4.623349 0.320629 0.099318
C -6.135115 1.960868 -1.103876
C -6.801772 1.153802 1.187701
C -6.879333 -0.445941 -0.758130
C -4.018018 0.296412 1.382227
C -3.819909 -0.072481 -1.007465
C -1.881984 -0.493076 0.445672
C -2.673580 -0.101571 1.552747
C -2.478996 -0.469149 -0.841986
C -0.450926 -0.926439 0.628953
C 2.724462 3.465088 -0.203500
C 3.979083 3.808113 -1.037093
C 3.024537 2.698716 1.094820
C 2.328425 -0.183164 0.729241
C 3.633778 4.587588 -2.323693
C 3.548690 -2.290116 0.931266
C 3.520788 -3.401051 1.818616
C 4.710382 -2.126554 0.116069
C 4.638313 -4.256503 1.885406
C 5.752427 -3.996971 1.052540
H -5.591959 2.824831 -0.679132
H -7.182626 2.265534 -1.287216
H -5.677067 1.720093 -2.079769
H -6.300501 2.010865 1.674546
H -6.841729 0.316878 1.909307
H -7.842416 1.455555 0.969095
H -6.869279 -1.322801 -0.085231
H -6.445132 -0.756298 -1.725413
H -7.932315 -0.156924 -0.936041
H -4.593741 0.588083 2.265351
H -4.247842 -0.071388 -2.016632
H -2.233843 -0.108843 2.557772
H -1.886353 -0.765481 -1.715977
H -0.098905 -1.624103 -0.145351
H -0.249049 -1.359907 1.620174
H 2.208684 4.407543 0.080286
H 2.007452 2.890420 -0.820557
H 4.507191 2.870046 -1.298013
H 4.679924 4.403133 -0.415907
H 3.797058 3.209317 1.697390
H 2.126676 2.556422 1.718952
H 4.543093 4.829784 -2.903231
H 3.118796 5.538553 -2.088729
H 2.964674 3.996085 -2.976358
H 2.632047 -3.567370 2.435357
H 4.759863 -1.314861 -0.619192
H 4.648419 -5.113317 2.566954
H 6.642640 -4.635024 1.079990


