%chk=000041474.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000041474 0 1 O 0.6152000 2.457400 -0.6778000 O 0.3136000 2.813500 1.577600 O -0.9104000 -2.913700 1.083400 N -1.413300 -1.267500 -9.7999997E-02 N -1.449700 -1.802900 1.101900 C -1.111900 0.1802000 -0.1385000 C -2.317800 1.037300 0.2909000 C 0.1459000 0.5632000 0.6533000 C -3.553000 0.7099000 -0.5463000 C -3.828300 -0.7909000 -0.5630000 C -2.574900 -1.585400 -0.9460000 C 1.369800 -0.1982000 0.1812000 C 0.3510000 2.068900 0.6063000 C 1.489600 -0.5129000 -1.159700 C 2.335000 -0.5579000 1.103200 C 2.615100 -1.212900 -1.594200 C 3.460500 -1.257800 0.6685000 C 3.600500 -1.585300 -0.6802000 C 0.8632000 3.854900 -0.8625000 H -0.9653000 0.4490000 -1.193000 H -2.117400 2.107500 0.1712000 H -2.543200 0.8741000 1.352600 H -1.9400001E-02 0.3276000 1.715000 H -3.398100 1.061000 -1.574200 H -4.424400 1.245600 -0.1540000 H -4.184400 -1.108100 0.4249000 H -4.633100 -1.008200 -1.274500 H -2.797700 -2.660400 -0.9194000 H -2.316700 -1.368300 -1.991100 H 0.7736000 -0.2210000 -1.917800 H 2.235900 -0.3058000 2.154700 H 2.728500 -1.461600 -2.645400 H 4.228500 -1.547100 1.380000 H 4.477900 -2.128600 -1.018700 H 1.742000 4.162600 -0.2879000 H -1.5500000E-02 4.436900 -0.5686000 H 1.059700 4.027500 -1.923900 %chk=000041474-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000041474 0 1 O 0.333666 2.588238 -0.791711 O 0.829824 2.828182 1.469156 O -1.488763 -3.001389 1.388881 N -1.504802 -1.187199 0.049368 N -0.986905 -1.837962 1.156225 C -1.124098 0.231636 -0.172221 C -2.358165 1.110918 0.179747 C 0.167309 0.604936 0.611893 C -3.599799 0.663154 -0.631405 C -3.905654 -0.840852 -0.429763 C -2.653220 -1.702186 -0.729059 C 1.407777 -0.178934 0.145730 C 0.467448 2.103957 0.518095 C 1.870885 -0.092209 -1.192121 C 2.113380 -0.991452 1.066307 C 3.013230 -0.814948 -1.601964 C 3.259525 -1.708538 0.658887 C 3.712552 -1.625169 -0.677917 C 0.702815 4.012748 -0.985521 H -0.918609 0.344949 -1.255422 H -2.126569 2.168273 -0.040175 H -2.559492 1.026543 1.266298 H 0.006648 0.399847 1.683369 H -3.416420 0.858897 -1.708444 H -4.477186 1.271205 -0.342096 H -4.224451 -1.024947 0.614170 H -4.733882 -1.161777 -1.089033 H -2.796036 -2.756134 -0.436430 H -2.395491 -1.655329 -1.804401 H 1.350125 0.553885 -1.907965 H 1.750432 -1.077052 2.095895 H 3.360985 -0.741212 -2.638758 H 3.791512 -2.337614 1.381040 H 4.599906 -2.184315 -0.995399 H 1.761478 4.167457 -0.719227 H 0.072487 4.660035 -0.352953 H 0.528558 4.206960 -2.053077