%chk=000124665.chk %nprocshared=12 %mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 000124665 0 1 Br -4.174500 3.353200 -0.7339000 O 1.052900 -0.2805000 0.9275000 O 3.630100 -1.241200 -0.4169000 O 0.8683000 2.502000 0.6495000 O -0.6249000 -3.967700 0.2961000 O 4.878500 0.6899000 -0.1932000 O -4.753600 -1.967300 5.5199999E-02 O -1.5000000E-02 4.019700 -0.8517000 N -0.7044000 -1.637400 0.1887000 N -2.676600 -2.951100 0.1758000 C 2.526600 -0.4897000 -0.9179000 C 2.017300 0.4614000 0.1561000 C 1.348500 -1.407600 -1.148800 C 0.7211000 -1.491400 0.2331000 C 1.315300 1.684300 -0.4199000 C -1.512600 -0.5096000 0.1096000 C -1.279200 -2.925200 0.2256000 C -2.851500 -0.5343000 6.2300000E-02 C 4.751800 -0.5228000 -9.0499997E-02 C -3.530400 -1.860700 9.6500002E-02 C 0.2125000 3.649300 0.2922000 C 5.823200 -1.438300 0.4195000 C -3.631900 0.6735000 -1.9400001E-02 C -0.1992000 4.407700 1.517500 C -3.191900 1.784000 -0.6130000 H 2.840200 1.0400000E-02 -1.841100 H 2.767000 0.7890000 0.8803000 H 1.624400 -2.397500 -1.525600 H 0.6582000 -0.9514000 -1.868700 H 1.165900 -2.318700 0.7989000 H 0.4700000 1.410500 -1.058200 H 2.030100 2.255400 -1.025100 H -0.9965000 0.4368000 0.1124000 H -3.112700 -3.868700 0.2005000 H 5.473200 -1.952300 1.318100 H 6.710100 -0.8518000 0.6761000 H 6.093900 -2.159100 -0.3561000 H -4.620800 0.6511000 0.4309000 H -0.7202000 5.322200 1.220000 H -0.8800000 3.798500 2.117300 H 0.6851000 4.682800 2.097500 H -2.229600 1.872200 -1.101300 %chk=000124665-Freq.chk %nprocshared=12 %mem=21GB #p freq=noraman PBEPBE/SDD 000124665 0 1 Br -5.120003 3.075893 -1.344763 O 0.936946 0.182616 0.789414 O 3.652098 -1.291041 -0.367622 O 1.493319 3.009062 0.556578 O -0.485252 -3.605736 1.008354 O 5.186921 0.431685 -0.680646 O -4.837150 -2.162988 0.136855 O -0.695789 2.795411 -0.216677 N -0.800062 -1.384782 0.271972 N -2.647588 -2.814850 0.578534 C 2.599536 -0.381591 -0.904826 C 2.191955 0.675359 0.163143 C 1.337491 -1.227920 -1.105752 C 0.661782 -1.177838 0.283857 C 1.960086 2.049898 -0.473527 C -1.669124 -0.368580 -0.126394 C -1.259374 -2.673321 0.654411 C -3.042227 -0.533682 -0.188944 C 4.948538 -0.742764 -0.318870 C -3.612989 -1.850996 0.166943 C 0.121372 3.272103 0.606528 C 5.936032 -1.755645 0.205257 C -4.011412 0.500291 -0.584516 C -0.210336 4.175301 1.767741 C -3.730355 1.809272 -0.808059 H 2.985209 0.086717 -1.826381 H 2.955295 0.754108 0.956755 H 1.574230 -2.255244 -1.420754 H 0.682718 -0.757770 -1.861243 H 1.082064 -1.942121 0.959841 H 1.214719 2.002894 -1.287490 H 2.919785 2.453274 -0.835310 H -1.186718 0.587678 -0.348871 H -3.012987 -3.735850 0.841704 H 5.625467 -2.110749 1.203008 H 6.936106 -1.303565 0.263765 H 5.964570 -2.636965 -0.458872 H -5.039822 0.129148 -0.677750 H -1.155480 4.703006 1.571980 H -0.336401 3.558934 2.676894 H 0.603650 4.891886 1.956733 H -2.758119 2.299066 -0.707101