%chk=000046788.chk
%nprocshared=4
%mem=7GB
#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm

000046788

1 1
 O   9.0700001E-02 -0.7628000      -1.019400    
 N   -3.393600      7.6800004E-02  1.9800000E-02
 C   -2.037300      0.2807000     -0.6396000    
 C   -4.236000       1.332400     -0.1544000    
 C   -4.101700      -1.103200     -0.6302000    
 C   -3.199800     -0.2024000       1.503200    
 C   -1.190700     -0.9604000     -0.4370000    
 C   -3.527300       2.501600      0.4936000    
 C   -5.449000      -1.300700      2.9300001E-02
 C    1.143400      -1.416200     -0.4335000    
 C    2.221200     -0.7110000      9.2399999E-02
 C    1.112100      -2.806100     -0.3735000    
 C    2.267300      0.7364000      3.6699999E-02
 C    3.278300      -1.402100      0.6841000    
 C    2.169200      -3.497400      0.2185000    
 C    3.252300      -2.795400      0.7472000    
 C    2.849200       1.372000      -1.058700    
 C    1.729400       1.489500       1.078800    
 C    2.893400       2.765200      -1.112200    
 C    1.773500       2.882700       1.025300    
 C    2.355500       3.520400     -7.0299998E-02
 H   -2.192400      0.4983000      -1.702900    
 H   -1.519800       1.128900     -0.1831000    
 H   -4.393200       1.497800      -1.225800    
 H   -5.199400       1.197800      0.3436000    
 H   -4.200100     -0.9012000      -1.702300    
 H   -3.519100      -2.013900     -0.4765000    
 H   -2.361600      0.3909000       1.882600    
 H   -4.109200      6.6799998E-02   2.049800    
 H   -2.989500      -1.266300       1.653300    
 H   -1.067600      -1.199500      0.6244000    
 H   -1.612400      -1.829400     -0.9468000    
 H   -4.204500       3.364800      0.4773000    
 H   -3.264800       2.348300       1.542800    
 H   -2.640300       2.825100     -5.7500001E-02
 H   -5.889900      -2.226600     -0.3609000    
 H   -5.408500      -1.423400       1.114000    
 H   -6.167500     -0.5152000     -0.2195000    
 H   0.2805000      -3.367800     -0.7893000    
 H    4.131000     -0.8716000       1.101500    
 H    2.150100      -4.582300      0.2657000    
 H    4.075600      -3.333800       1.207500    
 H    3.272400      0.7979000      -1.879500    
 H    1.270100       1.007900       1.938900    
 H    3.346200       3.261900      -1.965300    
 H    1.353600       3.470900       1.836000    
 H    2.389400       4.605200     -0.1121000    


%chk=000046788-Freq.chk
%nprocshared=4
%mem=7GB
#p freq=noraman PBEPBE/SDD

000046788

1 1
O 0.145322 -1.294220 -1.335586
N -3.071830 0.350988 -0.218660
C -1.900625 -0.154151 -1.084254
C -3.899504 1.367694 -1.055127
C -3.979267 -0.857148 0.150345
C -2.541794 1.024918 1.049647
C -1.009962 -1.223618 -0.428482
C -3.116941 2.581230 -1.570160
C -5.234007 -0.517837 0.961828
C 1.347454 -1.799482 -0.730866
C 2.035466 -1.041413 0.259785
C 1.817809 -3.047556 -1.179508
C 1.599966 0.326694 0.678557
C 3.207889 -1.619616 0.817192
C 3.000267 -3.586571 -0.624770
C 3.686748 -2.875544 0.385865
C 1.306807 1.328412 -0.290072
C 1.533766 0.676457 2.055675
C 0.960092 2.638991 0.110038
C 1.180171 1.985362 2.456156
C 0.890160 2.973057 1.485093
H -2.331316 -0.533483 -2.026925
H -1.259377 0.711277 -1.306437
H -4.327747 0.789863 -1.893446
H -4.723721 1.695646 -0.402099
H -4.243647 -1.336306 -0.808832
H -3.338171 -1.551840 0.717598
H -1.674539 1.653809 0.798773
H -3.339378 1.639647 1.491507
H -2.231315 0.254094 1.769788
H -0.685257 -0.918767 0.584113
H -1.491871 -2.219184 -0.375620
H -3.838554 3.256508 -2.062936
H -2.638902 3.156767 -0.759923
H -2.356596 2.319822 -2.323365
H -5.733805 -1.469617 1.214736
H -5.003855 -0.015981 1.916506
H -5.966602 0.086463 0.403031
H 1.256643 -3.579461 -1.953997
H 3.771110 -1.051901 1.566111
H 3.376494 -4.552913 -0.975183
H 4.601388 -3.288003 0.823249
H 1.399029 1.084407 -1.353662
H 1.765570 -0.080346 2.814248
H 0.788245 3.410656 -0.649692
H 1.150404 2.238232 3.521577
H 0.646985 3.995468 1.794182


