%chk=000060012.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000060012 0 1 O -2.041500 -0.1826000 -0.4266000 O -1.052300 -2.201400 -7.1999999E-03 O 4.918200 0.7153000 -0.1135000 N -6.220300 -0.5931000 0.1207000 N 0.1967000 -0.2382000 -0.2655000 C -3.317700 -0.8092000 -0.4040000 C -3.877800 -0.7996000 1.016100 C -4.251900 -6.7900002E-02 -1.355700 C -5.323300 -1.299100 1.045800 C -5.684600 -0.5924000 -1.247300 C -6.546700 0.7526000 0.5870000 C -7.912900 1.181700 5.4900002E-02 C -8.283900 2.580500 0.5489000 C -0.9562000 -0.9973000 -0.2107000 C -9.626800 3.029300 -5.1000002E-03 C 1.532100 -0.6706000 -9.9699996E-02 C 8.670500 0.8888000 0.1032000 C 7.230000 1.356900 -9.0899996E-02 C 6.240700 0.2105000 6.4300001E-02 C 9.653900 2.053200 -1.2100000E-02 C 2.578700 0.2471000 -0.1897000 C 3.896500 -0.1798000 -2.6000001E-02 C 1.803300 -2.015200 0.1538000 C 11.08640 1.597000 0.2141000 C 4.167700 -1.524400 0.2276000 C 3.121000 -2.442100 0.3175000 H -3.247900 -1.845800 -0.7611000 H -3.256000 -1.425200 1.667700 H -3.815900 0.2136000 1.433800 H -4.210800 1.010600 -1.160500 H -3.891100 -0.1875000 -2.385000 H -5.712700 -1.255400 2.070400 H -5.331900 -2.364800 0.7813000 H -5.708400 -1.625200 -1.619900 H -6.331700 -3.1199999E-02 -1.930000 H -6.619500 0.7594000 1.682900 H -5.777700 1.489900 0.3316000 H -8.679800 0.4660000 0.3778000 H -7.919800 1.185700 -1.040900 H -7.513700 3.299300 0.2456000 H -8.324400 2.590600 1.644400 H -10.42590 2.347800 0.3036000 H -9.873000 4.030400 0.3628000 H -9.608300 3.064700 -1.099000 H 7.2899997E-02 0.7548000 -0.4475000 H 8.774000 0.4197000 1.089400 H 8.914300 0.1248000 -0.6449000 H 6.985900 2.144900 0.6327000 H 7.108400 1.812400 -1.081700 H 9.404000 2.826600 0.7235000 H 9.573300 2.511300 -1.004700 H 6.352700 -0.2122000 1.070600 H 6.467400 -0.5433000 -0.7002000 H 2.375000 1.296900 -0.3871000 H 1.045900 -2.782100 0.2372000 H 11.20770 1.164700 1.212500 H 11.37960 0.8441000 -0.5245000 H 11.77270 2.445000 0.1256000 H 5.164900 -1.927000 0.3672000 H 3.332300 -3.489100 0.5154000 %chk=000060012-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000060012 0 1 O -1.970819 -0.349320 -0.446971 O -1.102855 -2.488805 0.053898 O 4.945500 0.438636 -0.098377 N -6.254618 -0.492737 0.118420 N 0.263486 -0.568115 -0.234509 C -3.363173 -0.903560 -0.398213 C -3.905242 -0.864496 1.039759 C -4.214835 -0.051251 -1.345438 C -5.405388 -1.297705 1.029091 C -5.703983 -0.515447 -1.258684 C -6.621992 0.853117 0.628545 C -7.919976 1.396687 -0.006426 C -8.335840 2.767476 0.576086 C -0.933288 -1.265192 -0.179641 C -9.626417 3.320569 -0.065901 C 1.580588 -1.073175 -0.054159 C 8.705102 1.068436 0.076217 C 7.189449 1.338832 -0.065487 C 6.361225 0.059500 0.068500 C 9.553325 2.357035 -0.021090 C 2.643342 -0.143940 -0.149309 C 3.979315 -0.573909 0.014781 C 1.850793 -2.444628 0.208787 C 11.068033 2.090824 0.112267 C 4.267977 -1.937574 0.273864 C 3.190855 -2.848250 0.366579 H -3.312009 -1.954050 -0.747087 H -3.317683 -1.540933 1.687198 H -3.810693 0.164073 1.438028 H -4.127492 1.014025 -1.057749 H -3.846117 -0.147150 -2.383622 H -5.822455 -1.242474 2.050592 H -5.468093 -2.357940 0.708140 H -5.778674 -1.554418 -1.639366 H -6.331440 0.111883 -1.914680 H -6.779773 0.757904 1.720884 H -5.808818 1.610452 0.494307 H -8.724912 0.653537 0.153562 H -7.796132 1.496498 -1.103977 H -7.510269 3.495113 0.434020 H -8.479898 2.671010 1.671903 H -10.473078 2.625000 0.085799 H -9.908606 4.297395 0.368157 H -9.498642 3.458864 -1.156201 H 0.166317 0.428894 -0.438461 H 8.907695 0.573674 1.049447 H 9.033022 0.356942 -0.710386 H 6.859984 2.060384 0.706677 H 6.978042 1.801188 -1.048801 H 9.229567 3.065385 0.768265 H 9.347677 2.855982 -0.989956 H 6.506809 -0.404692 1.066696 H 6.641916 -0.680633 -0.710294 H 2.459433 0.917814 -0.349030 H 1.028048 -3.156945 0.283485 H 11.305374 1.623532 1.086678 H 11.422905 1.407761 -0.682472 H 11.650204 3.027435 0.036735 H 5.294782 -2.290007 0.400436 H 3.404744 -3.904112 0.567385