%chk=000070547.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000070547 0 1 O 3.757800 -0.5239000 -0.7801000 N -2.389200 1.608600 0.5516000 N 2.211800 0.3181000 0.7445000 C -0.3695000 1.405500 -0.3465000 C 0.9758000 1.733900 -0.8604000 C -0.9761000 0.1186000 -0.3202000 C -2.242400 0.2738000 0.2478000 C 2.090900 1.642700 0.1970000 C -1.262700 2.300500 0.1961000 C -0.5681000 -1.167500 -0.7265000 C -3.124600 -0.7970000 0.4308000 C -1.440100 -2.248000 -0.5498000 C -2.698200 -2.063300 2.0199999E-02 C 3.039200 -0.6581000 0.2070000 C 2.995100 -1.944000 0.9883000 H 0.9716000 2.752500 -1.269200 H 1.220700 1.073400 -1.702100 H 3.046300 1.935100 -0.2521000 H 1.884500 2.321000 1.032200 H -1.199100 3.366900 0.3624000 H -3.210100 2.017500 0.9759000 H 0.4052000 -1.331000 -1.179300 H -4.104200 -0.6542000 0.8744000 H 1.660600 9.7499996E-02 1.569000 H -1.131300 -3.241900 -0.8626000 H -3.359500 -2.916500 0.1478000 H 3.348900 -2.766000 0.3598000 H 3.640100 -1.855100 1.866500 H 1.973700 -2.168300 1.308900 %chk=000070547-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000070547 0 1 O 4.401890 -0.124324 -0.051459 N -2.484138 1.668010 0.591816 N 2.183263 0.189928 0.593704 C -0.428247 1.442574 -0.396335 C 0.947206 1.760990 -0.936546 C -1.066305 0.133777 -0.331857 C -2.353526 0.307364 0.294157 C 2.088127 1.571688 0.104522 C -1.327947 2.345525 0.173518 C -0.683583 -1.168301 -0.759746 C -3.244299 -0.768082 0.508746 C -1.568816 -2.243417 -0.550472 C -2.834047 -2.046632 0.080292 C 3.335166 -0.573479 0.471299 C 3.236694 -1.994153 1.026464 H 0.983417 2.812515 -1.280587 H 1.168556 1.127706 -1.816429 H 3.067535 1.809188 -0.346807 H 1.920866 2.261147 0.955986 H -1.232064 3.422367 0.303956 H -3.295534 2.101463 1.026383 H 0.279499 -1.330742 -1.257013 H -4.219669 -0.621203 0.986285 H 1.344681 -0.232337 0.997726 H -1.288575 -3.249812 -0.880822 H -3.499774 -2.904042 0.228854 H 3.643259 -2.697880 0.281074 H 3.867349 -2.074500 1.929802 H 2.206118 -2.294538 1.284889