%chk=000045177.chk
%nprocshared=8
%mem=31GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000045177

0 1
 O   0.9396000      0.2517000       1.807500    
 N   -2.455600       1.321200     -0.5954000    
 N   0.6470000     -0.1991000     -0.4478000    
 C   -2.690800       2.758800     -0.7904000    
 C   -3.713100      0.6084000     -0.3298000    
 C   -3.352400       3.381300      0.4400000    
 C   -4.408000       1.160700      0.9159000    
 C   -4.647800       2.661400      0.7973000    
 C   -1.780500      0.7507000      -1.760800    
 C   -1.481700     -0.7320000      -1.524900    
 C  -0.5693000     -0.9711000     -0.3069000    
 C  -0.2434000      -2.429900     -6.3500002E-02
 C   -1.070800      -3.178600      0.7544000    
 C   0.8746000      -2.980700     -0.6643000    
 C    1.304000      0.3526000      0.6390000    
 C  -0.7704000      -4.522200      0.9791000    
 C    1.175000      -4.324200     -0.4398000    
 C    2.524500       1.139400      0.3246000    
 C   0.3524000      -5.094900      0.3819000    
 C    2.907300       2.147100       1.185200    
 C    3.235500      0.8372000     -0.8180000    
 C    4.053000       2.886000      0.8898000    
 C    4.381100       1.575800      -1.113500    
 C    4.789900       2.600400     -0.2595000    
 H   -1.735900       3.271400     -0.9594000    
 H   -3.317500       2.936100      -1.674300    
 H   -4.391400      0.6722000      -1.190700    
 H   -3.551500     -0.4508000     -0.1134000    
 H   -2.661500       3.334600       1.291400    
 H   -3.558100       4.441400      0.2533000    
 H   -3.791700      0.9580000       1.801300    
 H   -5.363600      0.6457000       1.066800    
 H   -5.398700       2.852000      2.0900000E-02
 H   -5.049500       3.054000       1.737900    
 H   -2.400900      0.8489000      -2.661500    
 H  -0.8496000       1.293000      -1.963900    
 H  -0.9621000      -1.096900      -2.423400    
 H   -2.385400      -1.348500      -1.474600    
 H   -1.075200     -0.6018000      0.5946000    
 H   0.9934000     -5.9200000E-02  -1.390700    
 H   -1.948800      -2.742000       1.221400    
 H    1.522700      -2.411600      -1.323500    
 H   -1.411400      -5.122500       1.618100    
 H    2.046700      -4.771700     -0.9082000    
 H   0.5856000      -6.141300      0.5556000    
 H    2.341800       2.385600       2.081000    
 H    2.976800      2.5000000E-02  -1.488900    
 H    4.370900       3.684300       1.554100    
 H    4.960400       1.348100      -2.003600    
 H    5.682900       3.174400     -0.4887000    


%chk=000045177-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000045177

0 1
O 0.478540 1.672018 0.909887
N -2.802435 1.163723 -0.611340
N 0.932934 -0.123857 -0.506938
C -2.775755 2.518227 -0.000587
C -4.164739 0.775404 -1.047913
C -3.726130 2.586718 1.212225
C -5.154910 0.791045 0.134961
C -5.164004 2.179150 0.815933
C -1.782275 0.961467 -1.667998
C -1.256357 -0.493027 -1.664511
C -0.402565 -0.773289 -0.403087
C -0.194920 -2.257184 -0.075742
C 0.152965 -2.625366 1.250821
C -0.296161 -3.276109 -1.056418
C 1.302477 1.008252 0.198434
C 0.392534 -3.973934 1.590271
C -0.054266 -4.628968 -0.721100
C 2.745876 1.433374 0.062422
C 0.291429 -4.982844 0.602321
C 3.055819 2.791657 0.327950
C 3.793764 0.538226 -0.279634
C 4.383840 3.255148 0.227128
C 5.124728 1.001399 -0.374205
C 5.422386 2.361978 -0.129110
H -1.739194 2.721793 0.320824
H -3.075876 3.306189 -0.742666
H -4.541215 1.468527 -1.849009
H -4.123818 -0.237898 -1.490647
H -3.346528 1.900350 1.993575
H -3.711865 3.611528 1.631248
H -4.844937 0.021124 0.867885
H -6.167313 0.524977 -0.226867
H -5.577179 2.929681 0.109546
H -5.825474 2.172037 1.703338
H -2.180356 1.212995 -2.682243
H -0.938357 1.648605 -1.475200
H -0.665155 -0.681294 -2.584356
H -2.116489 -1.189214 -1.680056
H -0.912742 -0.272656 0.442136
H 1.619766 -0.578633 -1.111927
H 0.231410 -1.844357 2.017250
H -0.573635 -3.020423 -2.085093
H 0.652840 -4.239982 2.621021
H -0.139758 -5.404807 -1.490636
H 0.475241 -6.031117 0.863459
H 2.238401 3.458392 0.621266
H 3.592896 -0.529498 -0.431974
H 4.611420 4.307675 0.428606
H 5.928411 0.301196 -0.627398
H 6.455230 2.720001 -0.204151


