%chk=000042991.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000042991

0 1
 S   0.1560000      -3.435600     -0.7700000    
 N    1.640100     -0.7486000     -0.3458000    
 N   -1.893400      -1.123500     -0.5580000    
 N    1.796500      -3.152700     -0.5832000    
 N  -0.5800000      -2.799400      0.5938000    
 C    2.823000      0.9018000      0.9898000    
 C   -2.567300       1.151800     -3.3100002E-02
 C    3.944600       2.742400     -0.1021000    
 C   -4.914500       1.723200      1.3200000E-02
 C    2.412700      0.4210000     -0.2512000    
 C   -2.897200     -0.1603000     -0.3636000    
 C    3.590100       2.064500       1.064400    
 C   -3.577600       2.094900      0.1557000    
 C    3.531800       2.257800      -1.343100    
 C   -5.241100      0.4082000     -0.3178000    
 C    2.764600       1.095400      -1.417900    
 C   -4.231000     -0.5350000     -0.5063000    
 C    2.455200      0.1935000       2.252400    
 C   -1.143100       1.573200      0.1255000    
 C    4.764700       3.985500     -2.3300000E-02
 C   -5.995200       2.730800      0.2150000    
 C    2.289400      -1.865000     -0.4590000    
 C   -1.524700      -1.792800      0.4896000    
 C    2.694000      -4.293600     -0.6968000    
 C  -0.2976000      -3.437500       1.871700    
 H    3.916700       2.444500       2.029600    
 H   -3.328000       3.121700      0.4127000    
 H    3.802600       2.775900      -2.259300    
 H   -6.278700      0.1064000     -0.4335000    
 H    2.446900      0.7260000      -2.389300    
 H   -4.495600      -1.556800     -0.7653000    
 H    1.377100      4.6000001E-03   2.292100    
 H    2.990100     -0.7590000       2.323500    
 H    2.708400      0.7850000       3.139000    
 H  -0.6846000       1.058300      0.9753000    
 H  -0.5776000       1.352900     -0.7855000    
 H   -1.053500       2.649800      0.3070000    
 H    5.829800       3.733800     -2.8700000E-02
 H    4.558100       4.651500     -0.8680000    
 H    4.540500       4.547800      0.8896000    
 H   -6.920500       2.256800      0.5600000    
 H   -5.710400       3.466900      0.9745000    
 H   -6.199900       3.255100     -0.7238000    
 H    3.396200      -1.862000     -0.4613000    
 H   -1.985200      -1.579100       1.473000    
 H    2.985600      -4.441700      -1.741900    
 H    2.232500      -5.217700     -0.3294000    
 H    3.603400      -4.135300     -0.1064000    
 H   -1.057200      -4.196400       2.087600    
 H  -0.3120000      -2.699400       2.681500    
 H   0.6864000      -3.919000       1.898500    


%chk=000042991-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000042991

0 1
S 0.206667 -3.357599 -1.257695
N 1.861206 -0.881411 -0.294413
N -1.797437 -1.280396 -0.241666
N 1.965843 -3.194378 -0.879057
N -0.605416 -3.245606 0.349578
C 2.044846 1.259689 0.885721
C -2.486722 1.020838 -0.662694
C 3.773755 2.919283 0.223335
C -4.407370 2.018084 0.560740
C 2.529394 0.362205 -0.120440
C -2.662346 -0.199040 0.068552
C 2.682226 2.510745 1.035814
C -3.357026 2.099887 -0.391952
C 4.226049 2.024535 -0.775628
C -4.579017 0.795789 1.254580
C 3.613169 0.765129 -0.948073
C -3.721382 -0.298137 1.013068
C 0.887384 0.854245 1.775815
C -1.385233 1.130538 -1.697524
C 4.413328 4.284776 0.410366
C -5.333769 3.198746 0.800072
C 2.539014 -1.968442 -0.531223
C -1.386761 -2.124242 0.655094
C 2.766212 -4.432794 -0.767322
C -0.209233 -4.203650 1.393196
H 2.311723 3.194381 1.811327
H -3.215571 3.036520 -0.947660
H 5.053521 2.319338 -1.432592
H -5.396282 0.695733 1.979729
H 3.942628 0.103045 -1.758290
H -3.895550 -1.249661 1.530885
H 0.026890 0.518677 1.170976
H 1.160941 0.002875 2.428691
H 0.566446 1.691749 2.418964
H -0.389186 0.950502 -1.254286
H -1.507479 0.355746 -2.476357
H -1.385622 2.125625 -2.175628
H 4.754014 4.432825 1.452571
H 5.287447 4.414222 -0.251300
H 3.699049 5.099869 0.184725
H -5.999393 3.020224 1.662596
H -4.764433 4.126275 0.998087
H -5.974958 3.394744 -0.081311
H 3.644860 -2.028576 -0.457155
H -1.618359 -2.055470 1.738372
H 3.815853 -4.218948 -1.039680
H 2.374136 -5.187690 -1.466432
H 2.747775 -4.854808 0.257156
H -0.201098 -5.224676 0.973835
H -0.938979 -4.172789 2.221295
H 0.795349 -3.977923 1.804639


