%chk=000040178.chk
%nprocshared=4
%mem=3GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000040178

0 1
 O  -0.8941000     -0.2177000       2.008000    
 O    1.771800      0.5868000       1.036400    
 N   -1.031400       1.065200      8.4200002E-02
 N    1.173600      -1.269000     -0.2309000    
 C   -1.586100       2.248000      0.7041000    
 C  -0.4771000       3.168500       1.224800    
 C   -2.517100       2.990500     -0.2603000    
 C   0.2809000       3.867300      9.6100003E-02
 C   -1.755600       3.689500      -1.386600    
 C  -0.6654000       4.608200     -0.8436000    
 C  -0.7284000     -8.2400002E-02  0.7976000    
 C  -0.1789000      -1.193000     -4.6300001E-02
 C   -1.059200      -2.058400     -0.5794000    
 C   -2.518700      -2.014700     -0.4093000    
 C    2.070100     -0.3694000      0.3250000    
 C    3.503700     -0.6279000      3.1399999E-02
 C   -3.099800      -2.669800      0.6665000    
 C   -3.291900      -1.318400      -1.326700    
 C   -4.484800      -2.627900      0.8285000    
 C   -4.676700      -1.276300      -1.164900    
 C    4.384900      0.4331000      3.0800000E-02
 C    3.906500      -1.920400     -0.2314000    
 C   -5.273000      -1.931100     -8.7200001E-02
 C    5.730600      0.1904000     -0.2452000    
 C    5.252100      -2.163200     -0.5073000    
 C    6.164100      -1.107700     -0.5142000    
 H   -2.182600       1.915200       1.562700    
 H   0.2285000       2.612600       1.851800    
 H  -0.9284000       3.935000       1.868100    
 H   -3.085300       3.743200      0.3009000    
 H   -3.248700       2.297000     -0.6924000    
 H   0.8593000       3.129600     -0.4733000    
 H    1.002200       4.573900      0.5223000    
 H   -2.457700       4.274600      -1.991800    
 H   -1.309000       2.946100      -2.057200    
 H  -9.7099997E-02   5.038300      -1.675800    
 H   -1.128800       5.445500     -0.3074000    
 H  -0.8179000       1.093300     -0.9087000    
 H  -0.7031000      -2.878000      -1.200300    
 H    1.497200      -2.013400     -0.8412000    
 H   -2.496800      -3.216100       1.387200    
 H   -2.839400     -0.8030000      -2.170000    
 H   -4.949100      -3.137500       1.667700    
 H   -5.290500     -0.7330000      -1.877300    
 H    4.061800       1.450000      0.2328000    
 H    3.239000      -2.774900     -0.1990000    
 H   -6.351300      -1.898100      3.8899999E-02
 H    6.440600       1.012200     -0.2515000    
 H    5.592000      -3.175000     -0.7083000    
 H    7.212100      -1.297100     -0.7272000    


%chk=000040178-Freq.chk
%nprocshared=4
%mem=3GB
#p freq=noraman PBEPBE/SDD

000040178

0 1
O -0.242666 -0.082176 1.981731
O 1.963347 1.013211 -0.290337
N -1.191888 1.165531 0.252157
N 1.267727 -1.208390 -0.421265
C -1.638045 2.291003 1.106669
C -0.444008 3.194133 1.525235
C -2.722053 3.105176 0.359291
C 0.134225 3.987911 0.331867
C -2.142795 3.910809 -0.832356
C -0.964438 4.809982 -0.385128
C -0.507024 0.088911 0.748405
C -0.124552 -0.967049 -0.283465
C -1.021150 -1.770554 -0.946743
C -2.483691 -1.863051 -0.789406
C 2.256351 -0.220814 -0.324163
C 3.672530 -0.720452 -0.292950
C -3.181089 -1.480363 0.395362
C -3.241786 -2.415433 -1.863835
C -4.581931 -1.616037 0.478839
C -4.642908 -2.546645 -1.779299
C 4.693743 0.163461 -0.727168
C 4.024453 -2.011870 0.182395
C -5.322822 -2.141847 -0.606640
C 6.042526 -0.245628 -0.713947
C 5.376690 -2.418282 0.199044
C 6.387427 -1.540015 -0.256013
H -2.068482 1.837443 2.020253
H 0.335133 2.564722 1.989616
H -0.809129 3.896386 2.303220
H -3.168293 3.814745 1.083592
H -3.533869 2.430886 0.022668
H 0.609243 3.279681 -0.374419
H 0.938642 4.659323 0.689045
H -2.945421 4.522443 -1.287876
H -1.793013 3.223441 -1.632557
H -0.539608 5.341161 -1.259074
H -1.350020 5.587874 0.307203
H -1.272251 1.255920 -0.762142
H -0.595824 -2.463846 -1.689923
H 1.561823 -2.159937 -0.651121
H -2.624391 -1.112066 1.262094
H -2.720936 -2.734105 -2.775774
H -5.097145 -1.325187 1.401330
H -5.202977 -2.967987 -2.621642
H 4.405546 1.165723 -1.060849
H 3.259241 -2.683244 0.590406
H -6.410836 -2.248106 -0.533656
H 6.824641 0.441009 -1.055479
H 5.642711 -3.410366 0.579694
H 7.436140 -1.856837 -0.241788


