%chk=000112687.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000112687 0 1 O -0.3790000 2.012200 -0.5691000 N 1.847500 0.4866000 -0.1212000 N 0.5936000 -4.1000000E-03 2.0600000E-02 C 4.230600 1.5200000E-02 1.9900000E-02 C 4.897300 -0.1497000 1.379600 C 4.901200 -0.8542000 -1.035800 C 2.775800 -0.3756000 0.1317000 C -1.823800 0.2303000 -7.3399998E-02 C -0.4757000 0.8365000 -0.2260000 C -2.886600 1.045300 0.2560000 C -1.968700 -1.127700 -0.2667000 C -4.152100 0.4763000 0.3990000 C -3.234300 -1.696600 -0.1237000 C -4.326000 -0.8945000 0.2091000 H 4.292900 1.066000 -0.2865000 H 5.950500 0.1463000 1.336200 H 4.400600 0.4715000 2.133000 H 4.848200 -1.187900 1.726900 H 4.852300 -1.916300 -0.7706000 H 4.407400 -0.7359000 -2.006600 H 5.954500 -0.5804000 -1.155200 H 2.558600 -1.417200 0.4345000 H -2.766500 2.113100 0.4119000 H -1.151700 -1.779600 -0.5578000 H 0.5007000 -0.9612000 0.3441000 H -5.002100 1.100400 0.6589000 H -3.371900 -2.762700 -0.2787000 H -5.311700 -1.337100 0.3188000 %chk=000112687-Freq.chk %nprocshared=12 %mem=21GB #p freq=noraman PBEPBE/SDD 000112687 0 1 O -0.376294 2.095353 -0.412462 N 1.888348 0.442285 -0.128400 N 0.579314 -0.006690 0.027220 C 4.299258 0.000356 0.002209 C 5.018069 -0.064724 1.376515 C 5.005157 -0.909718 -1.038414 C 2.849112 -0.402060 0.151536 C -1.857856 0.202266 -0.052347 C -0.506641 0.864623 -0.175489 C -2.954483 1.028292 0.305097 C -2.084518 -1.175415 -0.314932 C -4.248955 0.483066 0.427330 C -3.382990 -1.719179 -0.198173 C -4.466475 -0.893817 0.181245 H 4.310740 1.043959 -0.362589 H 6.076777 0.234722 1.269366 H 4.540164 0.609786 2.108618 H 4.998471 -1.092409 1.788054 H 4.982293 -1.970112 -0.720717 H 4.520638 -0.835067 -2.027996 H 6.064670 -0.614539 -1.149026 H 2.657931 -1.440067 0.507789 H -2.765954 2.093843 0.472210 H -1.267908 -1.823080 -0.657560 H 0.394939 -0.964050 0.361835 H -5.087857 1.128149 0.710277 H -3.551405 -2.779796 -0.414832 H -5.472945 -1.316976 0.272536