%chk=000042086.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000042086

0 1
 O    3.226400       1.237800       1.754400    
 O    1.345200      -1.932600     -0.4541000    
 O   0.1968000       2.827200      -1.851200    
 O   -1.507300     -0.4229000       2.041800    
 O   -3.411400      0.9774000      0.7172000    
 O    1.160900      -4.223900     -0.3273000    
 N    4.937700      0.3099000     -0.4306000    
 N    2.065900       1.199000     -0.3327000    
 N    1.281500      -3.152400      -2.358100    
 C    3.752900     -0.3882000      7.2499998E-02
 C    2.667200      0.3873000      0.7531000    
 C    3.837800      6.6600002E-02  -1.347600    
 C    2.810900       1.133800      -1.586600    
 C    1.437500     -0.3728000       1.352900    
 C   0.6985000       1.242000     -0.1868000    
 C   0.2812000      0.4160000      0.7715000    
 C    1.327600      -1.844100      0.9584000    
 C  -0.2156000       2.070100     -0.9790000    
 C   -1.131600      0.3087000       1.132700    
 C    3.657800      0.4920000       2.881700    
 C   -1.678100       1.948300     -0.6536000    
 C   -2.092700       1.131900      0.3390000    
 C   -2.569100       2.796300      -1.520400    
 C    1.254200      -3.193600     -0.9861000    
 C   -4.023500     -6.6799998E-02 -1.3900000E-02
 C   -5.477100     -0.1856000      0.4218000    
 C   -6.197300      -1.308800     -0.3189000    
 C   -7.636300      -1.452300      0.1501000    
 H    3.908100      -1.414500      0.3564000    
 H    3.987400     -0.6414000      -2.146700    
 H    5.688200     -0.3591000     -0.5995000    
 H    2.161700      0.8465000      -2.420900    
 H    3.276100       2.099000      -1.810200    
 H    1.368300     -0.3007000       2.441200    
 H   0.3932000      -2.273900       1.339300    
 H    2.160800      -2.414200       1.385300    
 H    4.512800       1.019700       3.316000    
 H    2.878700      0.4772000       3.649100    
 H    3.981500     -0.5268000       2.647900    
 H   -2.291100       3.852400      -1.439400    
 H   -2.486500       2.490000      -2.568300    
 H   -3.621600       2.714100      -1.232000    
 H   -3.507600      -1.017100      0.1742000    
 H   -3.983200      0.1421000      -1.090600    
 H    1.361600      -2.273200      -2.857900    
 H    1.223900      -3.999100      -2.913800    
 H   -5.516800     -0.3589000       1.504600    
 H   -5.988200      0.7703000      0.2521000    
 H   -6.187000      -1.110700      -1.396900    
 H   -5.672800      -2.257900     -0.1583000    
 H   -7.679500      -1.685400       1.218800    
 H   -8.199100     -0.5295000     -2.3499999E-02
 H   -8.133600      -2.261100     -0.3943000    


%chk=000042086-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000042086

0 1
O 2.687998 0.907781 2.056412
O 1.384283 -2.243944 -1.011673
O 0.363702 2.781611 -1.981784
O -1.804413 -1.335451 1.008257
O -3.538476 0.520876 -0.447384
O 3.424573 -3.443862 -0.998643
N 4.942557 0.551971 0.257857
N 1.991533 1.127611 -0.183507
N 2.281266 -2.920192 -2.979359
C 3.760982 -0.415802 0.180657
C 2.471251 0.130248 0.822331
C 4.102861 0.472428 -1.005535
C 3.050773 1.588702 -1.112249
C 1.231830 -0.828070 1.033851
C 0.636660 1.023636 -0.348605
C 0.103506 -0.021539 0.398433
C 1.314162 -2.261278 0.474169
C -0.192381 1.888896 -1.248789
C -1.294979 -0.317852 0.400546
C 3.486716 0.211933 3.070584
C -1.638172 1.646351 -1.224238
C -2.165001 0.636052 -0.418930
C -2.532299 2.525738 -2.067880
C 2.454668 -2.925803 -1.614223
C -4.331521 -0.416839 0.410471
C -5.797314 -0.037691 0.195557
C -6.740989 -0.946485 1.019578
C -8.227348 -0.577116 0.826001
H 3.947389 -1.492300 0.151939
H 4.536643 0.052566 -1.918217
H 5.832012 0.026375 0.139269
H 2.634587 1.705597 -2.124818
H 3.466631 2.556393 -0.783221
H 1.075555 -0.936441 2.124244
H 0.379452 -2.789470 0.725240
H 2.185412 -2.817060 0.864722
H 3.474268 0.873023 3.950848
H 3.047195 -0.769675 3.349086
H 4.527708 0.074024 2.726029
H -3.272767 3.055431 -1.440974
H -1.920977 3.265139 -2.608893
H -3.109095 1.928490 -2.797906
H -4.016622 -0.300582 1.462224
H -4.112535 -1.452824 0.101445
H 1.445180 -2.509147 -3.388503
H 2.970995 -3.386518 -3.561604
H -5.949036 1.020734 0.482755
H -6.043107 -0.119332 -0.881014
H -6.581062 -2.004915 0.730260
H -6.478756 -0.873942 2.094615
H -8.419190 0.467347 1.135371
H -8.524984 -0.673001 -0.235066
H -8.886027 -1.233720 1.423064


