%chk=000046342.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046342

0 1
 S   -2.299500     -0.6838000      -1.017800    
 N  -2.2000000E-03 -0.7712000     -0.2677000    
 N   -1.154400     -0.8374000      0.1928000    
 N   -5.704700       1.019500      0.3702000    
 C    3.412800      0.6419000     -2.9899999E-02
 C    3.071200     -0.6988000     -0.6914000    
 C    2.142800       1.352100      0.4541000    
 C    1.006800     -0.9066000      0.7925000    
 C    2.251900      -1.596900      0.2358000    
 C    1.318000      0.4662000       1.388300    
 C    4.194700       1.533700     -0.9928000    
 C   -3.466900      6.9899999E-02  0.1384000    
 C   -4.770500      0.4115000     -0.5725000    
 H    4.052100      0.4449000      0.8410000    
 H    3.992800      -1.221100     -0.9753000    
 H    2.509300     -0.5255000      -1.618000    
 H    1.526900       1.644200     -0.4061000    
 H    2.409200       2.277300      0.9790000    
 H   0.6094000      -1.548400       1.592100    
 H    1.971200      -2.511500     -0.3001000    
 H    2.890000      -1.904200       1.074300    
 H    1.883500      0.3244000       2.318400    
 H   0.3938000      0.9893000       1.661000    
 H    3.606700       1.767100      -1.886900    
 H    4.468300       2.478400     -0.5113000    
 H    5.118800       1.041700      -1.314000    
 H   -3.658000     -0.6285000      0.9618000    
 H   -3.018400      0.9773000      0.5604000    
 H   -4.596700       1.114500      -1.394900    
 H   -5.234800     -0.4870000     -0.9943000    
 H   -5.284700       1.853700      0.7788000    
 H   -5.871500      0.3810000       1.147300    


%chk=000046342-Freq.chk
%nprocshared=8
%mem=31GB
#p freq=noraman PBEPBE/SDD

000046342

0 1
S -2.404160 1.806470 -0.459147
N -0.025128 0.751475 0.242264
N -1.256625 0.626990 0.528547
N -5.616974 -0.878774 0.063460
C 3.566733 0.229034 -0.233758
C 2.446482 -0.568597 -0.950524
C 2.937429 1.287749 0.708367
C 0.854636 -0.186322 1.038305
C 1.467914 -1.216823 0.054821
C 1.958464 0.656266 1.724285
C 4.531584 0.881828 -1.245709
C -3.963009 1.029125 0.269590
C -4.404769 -0.250288 -0.485194
H 4.145742 -0.485805 0.393364
H 2.892759 -1.353891 -1.591719
H 1.887879 0.119879 -1.614398
H 2.394550 2.032607 0.094350
H 3.735693 1.830503 1.252018
H 0.240364 -0.713030 1.799144
H 0.656580 -1.750723 -0.475300
H 2.007188 -1.969075 0.666410
H 2.512090 -0.023720 2.403682
H 1.492561 1.436842 2.354950
H 3.993459 1.610372 -1.882466
H 5.348472 1.422832 -0.731887
H 4.990294 0.126350 -1.911124
H -3.727473 0.806995 1.325715
H -4.741432 1.812503 0.231493
H -4.577726 -0.009649 -1.550430
H -3.576886 -0.982063 -0.456467
H -6.480447 -0.342148 -0.053658
H -5.518344 -1.269211 1.004218


