%chk=000052837.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000052837 0 1 O -3.233500 0.3766000 -0.2680000 N 3.094700 -0.7053000 -0.1046000 N 2.861500 1.599500 0.5097000 C 0.8701000 0.4311000 4.8099998E-02 C 2.354400 0.4515000 0.1628000 C 0.2947000 0.7357000 -1.166200 C 0.1238000 0.1085000 1.160700 C -1.876700 0.3937000 -0.1636000 C -1.095800 0.7169000 -1.273300 C -1.266800 8.9599997E-02 1.053500 C 2.488000 -1.973300 -0.5018000 C 4.543300 -0.7403000 7.6600000E-02 C -3.938600 -0.5313000 0.5774000 C -5.219100 -0.9530000 -0.1112000 H 0.8981000 0.9873000 -2.033200 H 0.5943000 -0.1238000 2.111400 H -1.565300 0.9546000 -2.224000 H -1.838100 -0.1399000 1.948100 H 3.228700 -2.699500 -0.8528000 H 1.781600 -1.827300 -1.325000 H 1.957800 -2.418100 0.3463000 H 4.969000 -1.733000 -0.1033000 H 4.804200 -0.4585000 1.102200 H 5.026800 -4.4300001E-02 -0.6167000 H -3.356900 -1.440400 0.7752000 H -4.173700 -3.2699998E-02 1.524200 H -5.791700 -1.643000 0.5150000 H -5.841800 -8.0499999E-02 -0.3351000 H -5.000600 -1.441200 -1.066800 H 3.881500 1.540700 0.5616000 %chk=000052837-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000052837 0 1 O -3.309108 0.119235 -0.447812 N 3.164359 -0.692561 0.245864 N 2.917688 1.603964 -0.537011 C 0.926526 0.273231 -0.255472 C 2.417133 0.421896 -0.216575 C 0.183430 0.992403 -1.230433 C 0.218894 -0.503386 0.694700 C -1.912686 0.125933 -0.320262 C -1.217648 0.918924 -1.270152 C -1.190939 -0.583249 0.673482 C 2.838517 -2.073711 -0.163550 C 4.575523 -0.482060 0.598047 C -4.089219 -0.673586 0.522769 C -5.559451 -0.506493 0.147997 H 0.733470 1.622082 -1.936222 H 0.774637 -1.025424 1.481819 H -1.797614 1.466667 -2.019174 H -1.706706 -1.179764 1.431508 H 3.502304 -2.411158 -0.989127 H 1.799934 -2.131604 -0.518760 H 2.960569 -2.774696 0.684295 H 4.923618 -1.337211 1.203343 H 4.684062 0.435036 1.203255 H 5.242081 -0.399447 -0.290245 H -3.777712 -1.737268 0.466612 H -3.890163 -0.300554 1.548717 H -6.197067 -1.081313 0.844165 H -5.855021 0.555283 0.197355 H -5.743003 -0.870118 -0.877363 H 3.957496 1.629250 -0.544573