%chk=000054335.chk %nprocshared=4 %mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000054335 0 1 Br -5.077500 0.9961000 1.395700 O 0.1422000 -1.475700 -0.3815000 O 2.598000 -2.708800 -0.9706000 O -0.2370000 -7.2400004E-02 -2.635100 N 2.796400 0.3627000 1.086900 C 2.879700 -0.4966000 -8.6300001E-02 C 2.424100 -1.926500 0.2143000 C 3.288100 1.700900 0.7886000 C 0.9631000 -2.015900 0.6495000 C 3.184500 2.590100 2.021000 C 2.529200 2.299300 -0.3893000 C -1.039600 -0.9046000 8.8000000E-03 C -1.596500 0.1423000 -0.7196000 C -1.676600 -1.388900 1.147400 C -2.801500 0.7100000 -0.3057000 C -2.881600 -0.8212000 1.561400 C -0.9421000 0.6591000 -1.913500 C -3.444100 0.2283000 0.8348000 C -1.108800 2.121800 -2.306900 H 3.062300 -2.369700 0.9872000 H 2.266900 -0.1291000 -0.9158000 H 3.911300 -0.5347000 -0.4605000 H 4.351400 1.645400 0.5207000 H 3.334700 -4.1999999E-02 1.852300 H 0.8496000 -1.480900 1.600400 H 0.6892000 -3.068800 0.7861000 H 3.586700 3.588200 1.816400 H 2.143600 2.706700 2.343700 H 3.752900 2.170500 2.858500 H 2.813500 1.851000 -1.346700 H 2.752100 3.369000 -0.4809000 H 1.444300 2.207300 -0.2634000 H 1.998800 -2.354700 -1.650100 H -1.293600 -2.224700 1.724800 H -3.258700 1.518600 -0.8706000 H -3.373600 -1.212800 2.448100 H -1.202900 2.754800 -1.420400 H -1.985400 2.231500 -2.949700 H -0.2156000 2.448400 -2.848100 %chk=000054335-Freq.chk %nprocshared=4 %mem=7GB #p freq=noraman PBEPBE/SDD 000054335 0 1 Br -6.052824 0.049294 0.160834 O 0.093887 -0.221190 0.049470 O 1.759710 -1.984042 -1.257560 O -0.136575 -0.295291 -2.661113 N 3.602833 0.250955 1.171803 C 3.050596 -0.181631 -0.132759 C 2.150174 -1.432496 0.032745 C 4.045173 1.671837 1.268850 C 0.914557 -1.128339 0.897708 C 4.970460 1.818315 2.494024 C 2.824812 2.611776 1.386968 C -1.283238 -0.266519 0.090728 C -1.984984 0.062211 -1.117785 C -2.001541 -0.546268 1.281361 C -3.402579 0.172794 -1.063464 C -3.407520 -0.467285 1.303701 C -1.282727 0.201216 -2.438056 C -4.094850 -0.092790 0.128876 C -2.005663 0.927290 -3.570535 H 2.729216 -2.233003 0.533611 H 2.437832 0.636022 -0.551552 H 3.828817 -0.427447 -0.889853 H 4.625487 1.970206 0.359777 H 4.352290 -0.383274 1.483197 H 1.209764 -0.607248 1.826487 H 0.341180 -2.051004 1.103872 H 5.289154 2.867925 2.621008 H 4.439192 1.501349 3.410695 H 5.881538 1.197990 2.387720 H 2.121768 2.477749 0.545361 H 3.148854 3.669163 1.392840 H 2.277028 2.401607 2.323788 H 1.119772 -1.353677 -1.707481 H -1.459393 -0.796000 2.198237 H -3.962323 0.434578 -1.964778 H -3.956592 -0.678009 2.225923 H -2.444287 1.883337 -3.235122 H -2.825336 0.303019 -3.975078 H -1.286161 1.110878 -4.382548