%chk=000049622.chk %nprocshared=8 %mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000049622 0 1 O 0.6012000 -1.914000 -1.258900 N 2.977700 1.029300 0.2514000 C 0.1661000 9.2100002E-02 2.3399999E-02 C 0.9009000 0.9242000 -1.049700 C 2.413500 0.6856000 -1.049300 C -1.330600 0.3339000 4.4900000E-02 C 0.4645000 -1.402100 -0.1475000 C 0.5534000 -2.221000 1.132900 C -1.829500 1.398200 0.7731000 C -2.159700 -0.5153000 -0.6645000 C 4.407900 0.7203000 0.2901000 C 2.755300 2.444600 0.5511000 C 0.8818000 -3.680100 0.8709000 C -3.206300 1.621000 0.7928000 C -3.536500 -0.2924000 -0.6448000 C -4.059800 0.7757000 8.3899997E-02 H 0.5568000 0.3687000 1.011800 H 0.5231000 0.6412000 -2.042400 H 0.6535000 1.987800 -0.9548000 H 2.868300 1.285900 -1.848600 H 2.631100 -0.3604000 -1.291500 H -0.4049000 -2.148900 1.656900 H 1.333400 -1.782700 1.764300 H -1.171800 2.062300 1.326100 H -1.797800 -1.343600 -1.262300 H 4.576200 -0.3460000 0.1015000 H 4.821200 0.9298000 1.283100 H 4.975600 1.296300 -0.4497000 H 3.289900 2.726700 1.466500 H 1.704300 2.663600 0.7611000 H 3.105400 3.102700 -0.2527000 H 1.840200 -3.780000 0.3508000 H 0.1124000 -4.150600 0.2500000 H 0.9449000 -4.231800 1.813900 H -3.613800 2.453200 1.359400 H -4.201200 -0.9471000 -1.200900 H -5.131600 0.9501000 9.7999997E-02 %chk=000049622-Freq.chk %nprocshared=8 %mem=31GB #p freq=noraman PBEPBE/SDD 000049622 0 1 O 0.640575 -2.044237 -1.189032 N 3.021187 1.143462 0.147682 C 0.224302 0.064273 -0.008031 C 0.885875 0.829585 -1.183488 C 2.428850 0.754878 -1.158543 C -1.295136 0.279057 0.027458 C 0.517850 -1.451018 -0.082910 C 0.640053 -2.179876 1.252086 C -1.892971 1.017957 1.079797 C -2.125713 -0.237036 -1.002400 C 4.447130 0.765685 0.240102 C 2.815555 2.570522 0.471076 C 0.693073 -3.711923 1.133992 C -3.287977 1.247033 1.100989 C -3.519457 -0.011580 -0.981058 C -4.106513 0.732800 0.069410 H 0.658956 0.437286 0.938230 H 0.541629 0.394702 -2.140084 H 0.539754 1.880170 -1.162251 H 2.829296 1.388478 -1.992774 H 2.736728 -0.285928 -1.369426 H -0.197200 -1.851161 1.901283 H 1.557795 -1.786136 1.740278 H -1.261693 1.419960 1.882196 H -1.676334 -0.823434 -1.812743 H 4.556834 -0.319248 0.064060 H 4.827099 0.990266 1.253363 H 5.097155 1.302156 -0.497342 H 3.249307 2.791078 1.462992 H 1.737714 2.804213 0.513189 H 3.287329 3.259842 -0.275339 H 1.528917 -4.026991 0.486307 H -0.234249 -4.103625 0.680719 H 0.820174 -4.177485 2.127568 H -3.734093 1.823585 1.919502 H -4.148543 -0.417844 -1.781334 H -5.188158 0.907736 0.084775