%chk=000022314.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000022314

1 1
 S   0.1287000      0.9625000      -1.768900    
 N   -1.866800     -0.6755000     -0.6851000    
 N   -4.155800       2.158000      0.1267000    
 N   9.8200001E-02  -1.581500     -0.6934000    
 C    5.688800      0.5500000      0.6138000    
 C   -2.940300      0.2851000     -0.8763000    
 C   -3.088700       1.189800      0.3410000    
 C   -2.019900      -1.928200     -0.1274000    
 C  -0.5872000     -0.4814000      -1.020800    
 C    4.321200      0.6517000      2.7700000E-02
 C  -0.7513000      -2.513100     -0.1328000    
 C    6.855000      0.4195000     -0.4216000    
 C    6.032900       1.808400       1.469600    
 C    5.815500     -0.6983000       1.541000    
 C   -4.303600       3.030800       1.293400    
 C   -5.420600       1.478400     -0.1609000    
 C    4.151900      0.6256000      -1.356600    
 C    3.211400      0.7726000      0.8639000    
 C   -3.141600      -2.581100      0.3700000    
 C    1.770700      0.8408000      -1.065300    
 C  -0.5160000      -3.791800      0.3588000    
 C    2.872800      0.7205000      -1.904800    
 C    1.932300      0.8675000      0.3157000    
 C   -3.002300       3.747600       1.611300    
 C   -6.527000       2.477900     -0.4528000    
 C   -2.919900      -3.872300      0.8698000    
 C   -1.638500      -4.463300      0.8641000    
 H   -2.745900      0.8699000      -1.782400    
 H   -3.831500     -0.3121000      -1.085700    
 H   -3.270500      0.5821000       1.237300    
 H   -2.121500       1.683000      0.4803000    
 H    1.092700      -1.724200     -0.8453000    
 H    7.825900      0.3502000      8.3999999E-02
 H    6.748500     -0.4828000      -1.035000    
 H    6.901600       1.290300      -1.086000    
 H    5.966700       2.720400      0.8647000    
 H    7.048700       1.747800       1.877300    
 H    5.350600       1.924800       2.318800    
 H    5.590800      -1.618200      0.9883000    
 H    5.127100     -0.6476000       2.391800    
 H    6.828400     -0.7903000       1.949900    
 H   -4.644400       2.477900       2.177900    
 H   -5.034900       3.820700       1.093700    
 H   -5.724500      0.8083000      0.6529000    
 H   -5.357700      0.8859000      -1.076800    
 H    4.978800      0.5330000      -2.052100    
 H    3.314400      0.7962000       1.944900    
 H   -4.123200      -2.124900      0.3773000    
 H   0.4720000      -4.233400      0.3489000    
 H    2.758000      0.6980000      -2.985500    
 H    1.080300      0.9654000      0.9839000    
 H   -2.557800       4.200500      0.7183000    
 H   -3.195700       4.557400       2.324100    
 H   -2.265800       3.089700       2.082900    
 H   -6.890700       2.975500      0.4515000    
 H   -6.208500       3.238100      -1.174400    
 H   -7.387900       1.956900     -0.8875000    
 H   -3.758400      -4.435000       1.274300    
 H   -1.519200      -5.467900       1.263800    


%chk=000022314-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000022314

1 1
S 0.150743 1.539029 -0.147422
N -1.854191 -0.417105 -0.305754
N -4.735000 1.967062 0.361789
N 0.147047 -1.276424 0.164735
C 6.253770 0.354003 0.442802
C -2.935575 0.567546 -0.564392
C -3.647086 1.051903 0.733312
C -2.027450 -1.821718 -0.164310
C -0.536121 -0.117884 -0.092361
C 4.741280 0.613336 0.269903
C -0.745633 -2.371449 0.127199
C 6.977120 0.149851 -0.912388
C 6.898983 1.575815 1.167507
C 6.454826 -0.927514 1.309370
C -4.776304 3.235201 1.141441
C -6.057153 1.298141 0.198273
C 4.112078 0.656985 -1.003614
C 3.924701 0.833568 1.417105
C -3.169777 -2.635919 -0.282127
C 1.952322 1.112116 0.022065
C -0.553680 -3.752537 0.314166
C 2.727553 0.908949 -1.138942
C 2.541924 1.086978 1.307548
C -3.618771 4.190597 0.796875
C -6.978698 2.010911 -0.808359
C -2.980561 -4.021952 -0.095670
C -1.698869 -4.569183 0.197187
H -2.509475 1.437380 -1.092440
H -3.664873 0.095722 -1.243987
H -4.004563 0.168802 1.311876
H -2.910978 1.575930 1.369955
H 1.153276 -1.299636 0.345360
H 8.049999 -0.034997 -0.729339
H 6.583264 -0.722183 -1.466951
H 6.903620 1.043248 -1.559567
H 6.775594 2.500777 0.575774
H 7.980747 1.397897 1.304441
H 6.459775 1.747555 2.166274
H 6.022867 -1.816340 0.813682
H 5.992467 -0.830663 2.308092
H 7.534052 -1.111154 1.458393
H -4.792255 3.035066 2.240572
H -5.728915 3.738223 0.901446
H -6.577798 1.193331 1.181149
H -5.871017 0.267813 -0.165464
H 4.702109 0.505446 -1.910848
H 4.371892 0.821958 2.416351
H -4.158478 -2.226214 -0.506230
H 0.427855 -4.179622 0.538071
H 2.268810 0.959287 -2.131652
H 1.940853 1.280229 2.201857
H -3.638498 4.445227 -0.276930
H -3.708092 5.124732 1.380341
H -2.630014 3.751707 1.030865
H -7.234015 3.034509 -0.482544
H -6.492028 2.080470 -1.796629
H -7.927322 1.454636 -0.918474
H -3.840213 -4.693634 -0.177750
H -1.599823 -5.650008 0.334568


