Optimized S1 geomety of Br2-BN-BPh Br 5.84120000 -0.65700000 0.16900000 Br -4.77190000 -3.08850000 -0.62730000 N 1.09910000 -0.98980000 2.34750000 C 3.99470000 -1.11020000 0.12610000 C 3.47630000 -1.79420000 -0.98400000 H 4.12680000 -2.06540000 -1.80770000 C 2.11140000 -2.06490000 -1.03490000 H 1.69790000 -2.51300000 -1.93090000 C 1.22200000 -1.70170000 -0.01980000 C 1.80880000 -1.14810000 1.18460000 C 3.18790000 -0.79200000 1.19440000 H 3.63240000 -0.34100000 2.07000000 C -0.23860000 -1.91300000 -0.23010000 C -0.62160000 -3.24440000 -0.43180000 H 0.14530000 -4.01710000 -0.44850000 C -1.95780000 -3.63460000 -0.54870000 H -2.24110000 -4.67090000 -0.68280000 C -2.91460000 -2.61120000 -0.47820000 C -2.56980000 -1.28370000 -0.33910000 H -3.35470000 -0.53640000 -0.35860000 C -1.21200000 -0.82990000 -0.22620000 C 0.03920000 -1.90320000 2.78650000 H -0.19710000 -2.62790000 2.01630000 H -0.85930000 -1.33700000 3.03630000 H 0.39870000 -2.42010000 3.68620000 C 1.59160000 -0.11650000 3.41000000 H 0.74620000 0.15300000 4.04510000 H 2.01890000 0.79130000 2.98600000 H 2.34000000 -0.63000000 4.02940000 C 0.57110000 0.19200000 -2.90800000 H -0.03370000 0.82660000 -3.56860000 H -0.08770000 -0.59630000 -2.54190000 H 1.34940000 -0.26170000 -3.53280000 C 0.48560000 1.31580000 -0.58770000 C 1.18390000 1.02060000 -1.79560000 C 2.45730000 1.54930000 -2.03890000 H 2.96230000 1.29220000 -2.96980000 C 3.09810000 2.40260000 -1.13790000 C 4.50630000 2.88710000 -1.38450000 H 4.69450000 3.05930000 -2.45040000 H 5.23670000 2.14030000 -1.04240000 H 4.71380000 3.81940000 -0.84790000 C 2.39480000 2.75580000 0.01640000 H 2.85010000 3.45100000 0.72110000 C 1.12020000 2.24970000 0.29170000 C 0.42630000 2.75990000 1.53660000 H 1.12320000 3.31120000 2.17910000 H -0.02170000 1.95120000 2.12260000 H -0.39880000 3.43420000 1.28250000 C -2.18140000 1.70590000 0.01490000 C -2.95920000 1.68340000 1.20890000 C -2.69880000 0.69350000 2.32600000 H -3.05050000 -0.31490000 2.07440000 H -3.20740000 1.00140000 3.24640000 H -1.62760000 0.61070000 2.53950000 C -3.99790000 2.59930000 1.41760000 H -4.55770000 2.55520000 2.35120000 C -4.33320000 3.56940000 0.47440000 C -5.47650000 4.53060000 0.70090000 H -5.25790000 5.52130000 0.28560000 H -5.69280000 4.65260000 1.76820000 H -6.40030000 4.17840000 0.22120000 C -3.58140000 3.59850000 -0.70160000 H -3.82160000 4.33960000 -1.46300000 C -2.53550000 2.70160000 -0.94250000 C -1.83200000 2.81030000 -2.27910000 H -0.77210000 3.06430000 -2.17260000 H -2.30010000 3.57900000 -2.90340000 H -1.87990000 1.86270000 -2.82820000 B -0.95720000 0.69850000 -0.24470000 Optimized T1 geomety of Br2-BN-BPh Br 5.85684844 -0.54387804 0.29805402 Br -4.67005236 -3.15222824 -0.46773704 N 0.95083307 -0.67059805 2.24786117 C 4.02412231 -1.06465308 0.24678002 C 3.59222528 -1.96527215 -0.75460106 H 4.30047433 -2.34852918 -1.48077911 C 2.25922417 -2.29774217 -0.82374606 H 1.91870015 -2.91901922 -1.64521813 C 1.27994310 -1.72490013 0.04521000 C 1.79434414 -0.96672907 1.18084009 C 3.15033824 -0.59181004 1.20993209 H 3.54026727 0.01072300 2.01872916 C -0.12424001 -1.90773514 -0.23456202 C -0.52651604 -3.21852024 -0.64806205 H 0.23741702 -3.97580230 -0.80136506 C -1.84306614 -3.60307028 -0.71307705 H -2.12835716 -4.61961435 -0.95675007 C -2.83694521 -2.62540220 -0.40437203 C -2.50632419 -1.31541510 -0.12814201 H -3.30565525 -0.59355504 -0.00598000 C -1.16259209 -0.84804006 -0.10812801 C 0.16180901 -1.75352013 2.85417722 H -0.13726001 -2.48207019 2.10573916 H -0.73577606 -1.33701510 3.31732825 H 0.75805306 -2.25915317 3.62965428 C 1.41068711 0.28493002 3.24871825 H 0.55644904 0.58116004 3.86287929 H 1.81755214 1.17236509 2.76349221 H 2.17503217 -0.14982101 3.91320030 C 0.50478304 -0.04303300 -2.86687922 H 0.18463401 0.53682604 -3.74328629 H -0.37393903 -0.56935804 -2.49348019 H 1.22740409 -0.78575406 -3.22401925 C 0.43110003 1.32179110 -0.67684505 C 1.12769609 0.88048607 -1.83902514 C 2.40467418 1.36837011 -2.13629616 H 2.91255222 0.99997508 -3.02678223 C 3.04456923 2.31034317 -1.33148610 C 4.46410334 2.74060821 -1.60689012 H 4.67270136 2.78677421 -2.68174521 H 5.16846940 2.02049815 -1.16822009 H 4.68160436 3.72289528 -1.17370109 C 2.32730718 2.81766921 -0.24313702 H 2.78332821 3.59247327 0.37154503 C 1.04429708 2.36808718 0.07919601 C 0.34213403 3.05998323 1.23177009 H 1.04533908 3.68818928 1.79022614 H -0.11801801 2.36105918 1.93420815 H -0.46466104 3.70708328 0.87018906 C -2.21372117 1.65891513 0.02038300 C -2.90709722 1.73448213 1.25539910 C -2.52953419 0.88100407 2.44977319 H -3.10017323 -0.05746900 2.47111819 H -2.73848421 1.40662611 3.38875226 H -1.47298611 0.60679305 2.43107819 C -3.98542430 2.61377820 1.42286911 H -4.48386534 2.65546421 2.39057618 C -4.43759534 3.43338326 0.39147903 C -5.59063545 4.38931133 0.58769004 H -5.24544140 5.43112243 0.63034405 H -6.12789249 4.18276332 1.51925812 H -6.31045446 4.32541333 -0.23720402 C -3.77177229 3.34786826 -0.83503206 H -4.11298431 3.96439630 -1.66549513 C -2.68287321 2.49546819 -1.03342108 C -2.05356516 2.47521619 -2.41206918 H -1.02096708 2.83989722 -2.39627118 H -2.62089520 3.10455024 -3.10579723 H -2.02758815 1.46258511 -2.83100222 B -0.95940607 0.69206305 -0.22759902