%chk=000047917.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000047917 0 1 O 3.510400 0.8183000 -0.3802000 O -3.510700 0.8158000 0.3822000 N 2.942600 -0.1260000 0.4768000 N -2.942100 -0.1234000 -0.4798000 C 0.7191000 -1.048000 1.037600 C 1.018100 0.7697000 -0.7459000 C -0.7186000 -1.042100 -1.041500 C -1.018800 0.7664000 0.7512000 C 9.9999997E-05 -1.923600 -4.4999998E-03 C -0.2950000 -0.1430000 1.760700 C 0.2950000 -0.1339000 -1.760600 C -9.9999997E-05 1.646700 4.9000001E-03 C 1.666800 -0.1388000 0.2787000 C -1.666700 -0.1382000 -0.2797000 H 1.271400 -1.665400 1.752900 H 1.694800 1.426300 -1.294900 H -1.270400 -1.656100 -1.760100 H -1.696000 1.419600 1.303300 H 0.7244000 -2.571700 -0.5134000 H -0.7241000 -2.574600 0.5007000 H -1.023800 -0.7621000 2.298200 H 0.2228000 0.4745000 2.505300 H 1.023800 -0.7501000 -2.301400 H -0.2229000 0.4876000 -2.501800 H -0.5219000 2.298400 -0.7070000 H 0.5221000 2.294500 0.7201000 H 4.452800 0.7473000 -0.1528000 H -4.452800 0.7468000 0.1528000 %chk=000047917-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000047917 0 1 O 3.770894 0.779777 -0.328687 O -3.771011 0.777706 0.332643 N 2.993906 -0.177566 0.500854 N -2.993748 -0.174835 -0.502122 C 0.778632 -1.018661 1.005006 C 1.011272 0.792298 -0.780258 C -0.778529 -1.013415 -1.010209 C -1.011412 0.788009 0.784750 C -0.000049 -1.915529 -0.004829 C -0.233749 -0.123291 1.783929 C 0.234077 -0.114005 -1.784322 C -0.000176 1.685344 0.004517 C 1.713516 -0.106999 0.223745 C -1.713434 -0.105828 -0.224245 H 1.363678 -1.639644 1.706331 H 1.748282 1.417495 -1.310449 H -1.363545 -1.630732 -1.714777 H -1.748495 1.410337 1.318209 H 0.703469 -2.566751 -0.558119 H -0.703750 -2.569166 0.545383 H -0.940516 -0.762970 2.346063 H 0.303139 0.509569 2.516339 H 0.941099 -0.750814 -2.349392 H -0.302654 0.522385 -2.513787 H -0.541363 2.340218 -0.704672 H 0.540821 2.336887 0.716907 H 4.693161 0.612813 -0.006295 H -4.693215 0.612266 0.009289