%chk=000058343.chk %nprocshared=4 %mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000058343 0 1 O 1.034600 1.092000 0.3563000 N 4.667100 0.7759000 -0.1235000 C -0.1130000 0.4344000 -0.1492000 C -0.1490000 0.5163000 -1.717000 C -2.221300 -0.8488000 -1.080000 C -1.432900 -0.2090000 -2.255300 C -0.1033000 -1.070700 0.1630000 C -1.445400 0.9986000 0.3615000 C -1.239800 -1.753400 -0.3469000 C -2.575300 0.3021000 -0.1455000 C -4.9600001E-02 1.945700 -2.258700 C 0.8724000 -1.768400 0.8647000 C -1.620300 2.074400 1.223600 C -1.396200 -3.119400 -0.1549000 C -3.863700 0.6764000 0.2124000 C 2.233000 0.5624000 -0.1991000 C 0.7127000 -3.143300 1.054500 C -2.918100 2.449100 1.580400 C -0.4110000 -3.812700 0.5494000 C -4.029500 1.756300 1.080000 C 3.426300 1.299000 0.3815000 C 4.802500 -0.6590000 0.1712000 C 5.819800 1.501800 0.4317000 H 0.6919000 -4.0500000E-02 -2.152300 H -3.107100 -1.389100 -1.428100 H -1.133600 -0.9852000 -2.971900 H -2.077200 0.4927000 -2.800600 H 0.8492000 2.460400 -1.908200 H -1.5300000E-02 1.932500 -3.353600 H -0.9151000 2.548900 -1.965700 H 1.683600 -1.294600 1.406300 H -0.7711000 2.621400 1.619500 H -2.265100 -3.643400 -0.5393000 H -4.728400 0.1456000 -0.1719000 H 2.352400 -0.5072000 -0.1894000 H 2.274000 0.8244000 -1.262700 H 1.450700 -3.696500 1.629600 H -3.069000 3.288400 2.254300 H -0.5191000 -4.881000 0.7166000 H -5.029800 2.065100 1.371300 H 3.328400 2.365300 0.1374000 H 3.381100 1.241400 1.477900 H 4.576000 -0.8947000 1.217300 H 5.828200 -0.9942000 -2.7899999E-02 H 4.182500 -1.273300 -0.4881000 H 5.747500 2.569800 0.1974000 H 6.753100 1.145200 -1.7700000E-02 H 5.890400 1.389600 1.519700 %chk=000058343-Freq.chk %nprocshared=4 %mem=3GB #p freq=noraman PBEPBE/SDD 000058343 0 1 O 1.053557 0.971422 0.244263 N 4.790904 0.920584 0.060800 C -0.120080 0.286390 -0.292810 C -0.237260 0.382152 -1.879795 C -2.335826 -0.888233 -1.083411 C -1.552378 -0.344542 -2.334368 C -0.196042 -1.202243 0.090303 C -1.381593 0.941593 0.269931 C -1.389670 -1.834912 -0.352749 C -2.577925 0.309942 -0.166426 C -0.196834 1.845285 -2.372178 C 0.741020 -1.919317 0.858747 C -1.424995 2.067657 1.110121 C -1.621591 -3.194017 -0.069663 C -3.827681 0.813548 0.241583 C 2.346652 0.660284 -0.394031 C 0.506138 -3.286524 1.147045 C -2.684506 2.566751 1.526723 C -0.663804 -3.925573 0.675802 C -3.879357 1.944995 1.094312 C 3.426604 1.086592 0.612526 C 5.234861 -0.488445 0.025421 C 5.781361 1.787854 0.730787 H 0.631786 -0.162049 -2.296798 H -3.274870 -1.380996 -1.388770 H -1.321281 -1.186134 -3.011972 H -2.200123 0.363392 -2.883402 H 0.693355 2.380394 -1.998052 H -0.180048 1.876372 -3.477393 H -1.088047 2.399552 -2.027673 H 1.625487 -1.414524 1.259992 H -0.490349 2.537255 1.428916 H -2.544788 -3.677988 -0.409994 H -4.753237 0.330359 -0.093509 H 2.413583 -0.418400 -0.635184 H 2.472196 1.236833 -1.330873 H 1.230098 -3.848334 1.748184 H -2.733416 3.439283 2.188194 H -0.839314 -4.982854 0.904534 H -4.848777 2.337258 1.422444 H 3.266990 2.156099 0.841558 H 3.278287 0.524875 1.569887 H 5.318361 -0.945372 1.045383 H 6.225126 -0.551315 -0.459864 H 4.533479 -1.101430 -0.566140 H 5.461935 2.842576 0.660809 H 6.758695 1.693196 0.223814 H 5.931518 1.541411 1.812976