%chk=000047598.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000047598

0 1
 O    3.373900       1.134900      0.2097000    
 O   -5.059300       2.950900     -0.7071000    
 O   -2.585200      0.6817000       1.900400    
 O   -4.253600       4.860700      0.1950000    
 N   -2.902900       1.548000     -0.2303000    
 C   -2.783800       2.940700      0.1317000    
 C   -1.642300       3.616700     -0.6389000    
 C  -0.3048000       2.954300     -0.4115000    
 C   -2.954900     -0.8393000      5.3500000E-02
 C   -2.835300      -1.979900       1.062400    
 C   -2.791500      0.5248000      0.6999000    
 C   -4.088200       3.685100     -0.1130000    
 C   0.1104000       1.917600      -1.247200    
 C   0.5163000       3.379800      0.6328000    
 C   -2.981900      -3.326100      0.4016000    
 C    2.167800       1.731700      5.7999999E-03
 C    1.346800       1.306100      -1.038500    
 C    1.752500       2.768300      0.8415000    
 C   -4.242900      -3.910000      0.2807000    
 C   -1.856700      -3.988200     -8.9699998E-02
 C    3.736100      8.1400000E-02 -0.6818000    
 C   -4.378900      -5.156100     -0.3312000    
 C   -1.992700      -5.234300     -0.7017000    
 C    5.073800     -0.4646000     -0.2769000    
 C   -3.253900      -5.818200     -0.8225000    
 C    6.240900      8.1500001E-02 -0.8115000    
 C    5.150600      -1.517800      0.6345000    
 C    7.484400     -0.4258000     -0.4350000    
 C    6.394300      -2.025000       1.011000    
 C    7.561100      -1.478900      0.4762000    
 H   -2.593300       3.006400       1.209800    
 H   -1.572900       4.676700     -0.3603000    
 H   -1.863200       3.618900      -1.715400    
 H   -3.114600       1.320800      -1.197900    
 H   -3.934500     -0.8695000     -0.4397000    
 H   -2.189800     -0.9400000     -0.7266000    
 H   -1.868500      -1.928800       1.580200    
 H   -3.593300      -1.871400       1.849300    
 H  -0.5184000       1.578900      -2.066500    
 H   0.2026000       4.185200       1.291500    
 H    1.604200      0.5098000      -1.728200    
 H    2.387600       3.103400       1.657000    
 H   -5.127200      -3.403000      0.6578000    
 H  -0.8693000      -3.542500     -3.3000000E-03
 H    3.805800      0.4512000      -1.713500    
 H    3.004500     -0.7364000     -0.6397000    
 H   -5.360800      -5.610600     -0.4258000    
 H   -1.116900      -5.749800      -1.084900    
 H   -5.878600       3.471600     -0.8476000    
 H   -3.359700      -6.788300      -1.299300    
 H    6.194600      0.9040000      -1.520400    
 H    4.249100      -1.950400       1.060300    
 H    8.393100     -1.9999999E-04 -0.8507000    
 H    6.454200      -2.844600       1.721200    
 H    8.529400      -1.873600      0.7697000    


%chk=000047598-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000047598

0 1
O 3.510663 1.162742 0.148962
O -4.986869 3.135335 -0.740381
O -2.172690 0.506541 1.794146
O -4.297356 4.722686 0.811847
N -2.988371 1.454001 -0.169525
C -2.800550 2.830169 0.284286
C -1.675616 3.595361 -0.509466
C -0.313283 2.940568 -0.371006
C -2.884738 -1.005805 -0.010713
C -3.415617 -2.039808 1.020324
C -2.653335 0.366352 0.628376
C -4.079448 3.658704 0.197772
C 0.255484 2.196712 -1.429629
C 0.427278 3.057611 0.836742
C -3.476264 -3.442342 0.434973
C 2.242640 1.715495 -0.094778
C 1.524526 1.583259 -1.307937
C 1.688625 2.457153 0.979062
C -4.683140 -3.959384 -0.102198
C -2.312538 -4.254306 0.382709
C 4.118429 0.360273 -0.923079
C -4.728862 -5.249183 -0.679604
C -2.352374 -5.543830 -0.192805
C 5.441152 -0.193245 -0.428109
C -3.561861 -6.045925 -0.728508
C 6.457051 -0.507636 -1.364409
C 5.665905 -0.441960 0.947721
C 7.677131 -1.076228 -0.935046
C 6.889582 -1.002619 1.377737
C 7.897105 -1.325796 0.439333
H -2.503667 2.771325 1.347360
H -1.654933 4.631780 -0.122427
H -1.972855 3.645739 -1.574460
H -3.459704 1.302631 -1.062600
H -3.569567 -0.937563 -0.877803
H -1.909992 -1.360820 -0.400062
H -2.747375 -2.001422 1.899455
H -4.417538 -1.721958 1.364684
H -0.293743 2.096267 -2.373970
H 0.010834 3.625910 1.677207
H 1.933528 1.023809 -2.154130
H 2.262045 2.546135 1.906581
H -5.594473 -3.349180 -0.060503
H -1.373761 -3.875275 0.806699
H 4.271492 0.986917 -1.825987
H 3.423649 -0.466061 -1.189885
H -5.672164 -5.633469 -1.084645
H -1.445516 -6.159036 -0.218007
H -5.783380 3.729556 -0.795219
H -3.595242 -7.047570 -1.171792
H 6.298975 -0.305161 -2.431596
H 4.887351 -0.177812 1.669397
H 8.455661 -1.314445 -1.668451
H 7.057002 -1.186217 2.445086
H 8.844912 -1.761175 0.775172


