%chk=000004919.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000004919 0 1 O 1.327200 0.2523000 -2.046800 N -3.042900 -0.4353000 -5.8100000E-02 C 1.122100 1.236800 9.9200003E-02 C 0.7279000 3.1700000E-02 -0.7524000 C 2.649100 1.364100 0.1846000 C 0.4970000 2.522500 -0.4588000 C -0.8107000 -2.2299999E-02 -0.9728000 C 3.068300 2.593500 0.9875000 C 0.9199000 3.750100 0.3450000 C 2.438200 3.868200 0.4351000 C -1.623100 -0.4232000 0.2616000 C 1.264400 -1.316800 -0.2644000 C -3.868100 -0.8394000 1.079900 C -3.540900 0.8863000 -0.4379000 C -5.265500 -0.4102000 0.6577000 C -5.050400 0.7215000 -0.3425000 C 1.470400 -1.493900 1.084100 C 1.519800 -2.298400 -1.193300 C 1.959500 -2.722200 1.528800 C 2.008800 -3.526800 -0.7487000 C 2.228700 -3.738600 0.6124000 H 0.7336000 1.133500 1.119700 H 3.085800 1.452200 -0.8183000 H 3.115700 0.4910000 0.6487000 H -0.5951000 2.497900 -0.4054000 H 0.7767000 2.685100 -1.505800 H -1.164900 0.8953000 -1.446800 H -1.005100 -0.7794000 -1.749600 H 4.160100 2.688200 0.9742000 H 2.771900 2.463300 2.035700 H 0.4988000 3.688000 1.356300 H 0.5071000 4.654300 -0.1166000 H 2.705000 4.718200 1.073200 H 2.847600 4.075500 -0.5614000 H -1.415200 0.2596000 1.093800 H -1.336600 -1.430800 0.5813000 H -3.816400 -1.916700 1.266000 H -3.581000 -0.3116000 1.998600 H -3.207600 1.666800 0.2582000 H -3.267200 1.178600 -1.455800 H -5.861800 -8.4700003E-02 1.516100 H -5.797300 -1.237400 0.1729000 H -5.475300 0.4424000 -1.314000 H -5.535600 1.647300 -1.7200001E-02 H 0.7615000 0.8518000 -2.560800 H 1.249500 -0.7432000 1.832800 H 1.340800 -2.164500 -2.255300 H 2.124700 -2.890000 2.589100 H 2.214300 -4.320100 -1.461500 H 2.607100 -4.695900 0.9587000 %chk=000004919-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000004919 0 1 O 1.296216 0.185575 -2.209685 N -3.086295 -0.339823 0.018111 C 1.183917 1.275274 0.029208 C 0.731247 0.045122 -0.836443 C 2.729973 1.378899 0.115928 C 0.591926 2.619848 -0.476182 C -0.821527 -0.060090 -1.003696 C 3.181233 2.571495 0.991275 C 1.042247 3.813437 0.401883 C 2.582408 3.905407 0.488351 C -1.645454 -0.181268 0.294813 C 1.283344 -1.290834 -0.306292 C -3.893368 -0.753555 1.195257 C -3.768766 0.867001 -0.521618 C -5.342699 -0.622375 0.680363 C -5.287766 0.605733 -0.287302 C 1.308769 -1.587846 1.081351 C 1.718116 -2.287544 -1.216358 C 1.755270 -2.844873 1.546756 C 2.166782 -3.544254 -0.752935 C 2.186012 -3.831652 0.631124 H 0.794418 1.120956 1.058611 H 3.132773 1.490181 -0.910214 H 3.149431 0.438194 0.517210 H -0.514398 2.581132 -0.494646 H 0.932436 2.804708 -1.518285 H -1.170089 0.824826 -1.574540 H -1.032067 -0.946457 -1.629883 H 4.287105 2.629005 1.003589 H 2.859423 2.402635 2.040717 H 0.627885 3.687116 1.424113 H 0.619485 4.755021 0.000033 H 2.879956 4.739293 1.153652 H 2.992406 4.132778 -0.517572 H -1.459907 0.710411 0.953190 H -1.308576 -1.075320 0.850651 H -3.629594 -1.780558 1.504675 H -3.731539 -0.074718 2.073872 H -3.445590 1.789621 0.029312 H -3.525207 1.013162 -1.588772 H -6.066822 -0.485845 1.502341 H -5.621438 -1.533543 0.123789 H -5.810259 0.383712 -1.233102 H -5.769634 1.494583 0.156641 H 0.826941 0.937073 -2.652478 H 0.991871 -0.836514 1.813778 H 1.714262 -2.054448 -2.284243 H 1.768432 -3.050815 2.623295 H 2.503374 -4.298688 -1.473556 H 2.534136 -4.806578 0.990913