%chk=000049260.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000049260

0 1
 O   -2.997700      -1.262500       2.056900    
 O   -3.233000       1.549600      -1.696300    
 O   -6.027700      -2.067400      -1.293800    
 N   -4.577400      -1.605200      0.4291000    
 N   -4.694500     -0.2007000      -1.446000    
 C   -3.417100      0.5551000      0.5076000    
 C   -1.977400       1.022000      0.7673000    
 C  -0.9587000      7.3899999E-02  0.1354000    
 C   -4.394100       1.476900       1.259300    
 C   0.4742000      0.5239000      0.4245000    
 C   -3.606600     -0.8501000       1.070000    
 C   -3.734800      0.6848000     -0.9787000    
 C    1.493400     -0.4064000     -0.2368000    
 C    2.927100      6.4900003E-02  2.5900001E-02
 C   -4.303000       2.896000      0.7453000    
 C    3.982100     -0.8220000     -0.6449000    
 C   -5.172300      -1.332800     -0.7970000    
 C    5.402300     -0.4192000     -0.3368000    
 C    6.045200      0.4929000      -1.160100    
 C    6.042000     -0.9673000      0.7648000    
 C    7.358700      0.8658000     -0.8752000    
 C    7.355600     -0.5943000       1.049600    
 C    8.013900      0.3222000      0.2296000    
 H   -1.786100       1.083900       1.846800    
 H   -1.787600       2.020500      0.3585000    
 H   -1.102500      3.2299999E-02 -0.9506000    
 H   -1.074800     -0.9492000      0.5069000    
 H   -4.182000       1.463100       2.336200    
 H   -5.428100       1.125700       1.146800    
 H   0.6432000      0.5437000       1.508100    
 H   0.6191000       1.546400      5.5199999E-02
 H    1.366700      -1.426400      0.1454000    
 H    1.314400     -0.4405000      -1.318300    
 H    3.104300      8.7800004E-02   1.109000    
 H    3.043400       1.096900     -0.3291000    
 H   -3.311500       3.341100      0.8515000    
 H   -4.641200       3.004000     -0.2884000    
 H   -4.976600       3.524100       1.341400    
 H   -4.823200      -2.490900      0.8624000    
 H   -5.026700     -5.0999999E-02  -2.394600    
 H    3.830400     -0.8147000      -1.732300    
 H    3.832000      -1.866000     -0.3391000    
 H    5.542500      0.9234000      -2.021600    
 H    5.537000      -1.680000       1.410600    
 H    7.871100       1.579900      -1.513300    
 H    7.865700      -1.016900       1.910300    
 H    9.036500      0.6128000      0.4516000    


%chk=000049260-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000049260

0 1
O -3.404358 -1.158984 2.201708
O -3.368444 1.692585 -1.717568
O -5.839377 -2.236094 -1.606378
N -4.627692 -1.638106 0.302603
N -4.653325 -0.220209 -1.585145
C -3.499080 0.605223 0.489334
C -2.016202 0.980448 0.774374
C -0.985456 0.018011 0.143089
C -4.493673 1.576576 1.266122
C 0.467872 0.464768 0.419161
C -3.802558 -0.789977 1.067255
C -3.796595 0.743318 -1.011154
C 1.520019 -0.486158 -0.194068
C 2.971888 -0.023238 0.057024
C -4.307441 3.080516 0.987474
C 4.027220 -0.982027 -0.562019
C -5.099456 -1.419844 -1.004075
C 5.453897 -0.503803 -0.335497
C 6.070753 0.393217 -1.246275
C 6.185188 -0.904144 0.813015
C 7.378002 0.878724 -1.017595
C 7.493115 -0.422107 1.047317
C 8.094731 0.472893 0.132242
H -1.880178 1.002385 1.871625
H -1.845233 1.999001 0.383957
H -1.142578 -0.031706 -0.954130
H -1.130706 -1.005691 0.543091
H -4.339657 1.369643 2.342217
H -5.534535 1.279728 1.025868
H 0.629022 0.532514 1.515025
H 0.619026 1.487440 0.015653
H 1.380528 -1.506040 0.221867
H 1.346092 -0.569361 -1.287532
H 3.155704 0.062074 1.147144
H 3.116991 0.992684 -0.362982
H -3.333114 3.446288 1.353566
H -4.375658 3.315904 -0.088075
H -5.095957 3.647147 1.515685
H -4.898849 -2.530810 0.728278
H -4.928575 -0.072022 -2.561885
H 3.825023 -1.072758 -1.647815
H 3.888235 -1.990514 -0.124680
H 5.522576 0.708549 -2.143340
H 5.726891 -1.602206 1.525308
H 7.838697 1.567514 -1.735232
H 8.043510 -0.746474 1.938131
H 9.109917 0.845225 0.310410


