Supplement 1 Dominant configuration coefficient and weight obtained with CASSCF+MRCISD by using the Gamess+Xi’an CI programs

Species / Dominant coefficients and weight / Species / Dominant coefficients and weight
CH4 / -0.969463 WEIGHT 0.939859 / TS17 / -0.925287 WEIGHT 0.856156
BCl3 / 0.929767 WEIGHT 0.864466 / TS18 / 0.929345 WEIGHT 0.863683
BC / 0.849076 WEIGHT 0.720931 / TS19 / 0.995961 WEIGHT0.991938
HCl / 0.972134 WEIGHT 0.945044 / TS20 / -0.931434 WEIGHT 0.867569
IM1 / 0.975502 WEIGHT 0.951604 / TS21 / -0.933527 WEIGHT 0.871472
IM2 / 0.979965 WEIGHT 0.960332 / TS22 / -0.940629 WEIGHT 0.884782
IM3 / 0.936011 WEIGHT 0.876116 / TS23 / 0.9782815WEIGHT 0.957035
IM4 / -0.962706 WEIGHT 0.926802 / TS24 / 0.9933874 WEIGHT0.986819
IM5 / 0.955308 WEIGHT 0.912613 / TS25 / 0.919736 WEIGHT 0.845915
IM6 / -0.958822 WEIGHT 0.91934 / TS26 / 0.821085 WEIGHT 0.674181
IM7 / -0.976690 WEIGHT 0.953923 / TS27 / -0.917270 WEIGHT 0.841384
IM8 / -0.958306 WEIGHT 0.918350 / TS28 / 0.925242 WEIGHT 0.856073
IM9 / 0.831196 WEIGHT 0.690887 / TS29 / -0.913553 WEIGHT 0.834580
IM10 / -0.947245 WEIGHT 0.897273 / TS30 / 0.850137 WEIGHT 0.722732
IM11 / 0.928986 WEIGHT 0.863016 / TS31 / 0.921715 WEIGHT 0.849559
IM12 / 0.895169 WEIGHT 0.801327 / TS32 / 0.919060 WEIGHT 0.844671
IM13 / 0.937662 WEIGHT 0.879210 / TS33 / -0.936305 WEIGHT 0.876668
IM14 / 0.958085 WEIGHT 0.917927 / TS34 / 0.904284 WEIGHT 0.817729
IM15 / 0.935581 WEIGHT 0.875311 / TS35 / 0.911623 WEIGHT 0.831056
IM16 / -0.931210 WEIGHT 0.867152 / TS36 / 0.901983 WEIGHT 0.813573
IM17 / -0.747810 WEIGHT 0.559219 / TS37 / -0.897311 WEIGHT 0.805168
IM18 / 0.941857 WEIGHT 0.887095 / TS38 / 0.941997 WEIGHT 0.887359
IM19 / -0.825117 WEIGHT 0.680818 / TS39 / -0.936167 WEIGHT 0.876408
IM20 / -0.933009 WEIGHT 0.870507 / TS40 / 0.940075 WEIGHT 0.883741
IM21 / -0.973025 WEIGHT 0.946777 / TS41 / 0.937858 WEIGHT 0.879578
IM22 / -0.953018 WEIGHT 0.908243 / TS42 / 0.905332 WEIGHT 0.819626
IM23 / 0.950429 WEIGHT 0.903316 / TS43 / -0.908717 WEIGHT 0.825766
IM24 / -0.936464 WEIGHT 0.876965 / TS44 / 0.899459 WEIGHT 0.809027
IM25 / -0.945635 WEIGHT 0.894226 / TS45 / 0.929468 WEIGHT 0.863911
IM26 / -0.954384 WEIGHT 0.910848 / TS46 / -0.905863 WEIGHT 0.820588
IM27 / -0.921739 WEIGHT 0.849604 / TS47 / 0.932148 WEIGHT 0.868899
IM28 / 0.907019 WEIGHT 0.822684 / TS48 / 0.944956 WEIGHT 0.892941
IM29 / 0.926681 WEIGHT 0.858737 / TS49 / -0.945623 WEIGHT 0.894202
IM30 / -0.939964 WEIGHT 0.883532 / TS50 / -0.950641 WEIGHT 0.903719
IM31 / 0.920268 WEIGHT 0.846894 / TS51 / 0.933264 WEIGHT 0.870982
IM32 / 0.938844 WEIGHT 0.881428 / TS52 / -0.943257 WEIGHT 0.889733
IM33 / 0.942193 WEIGHT 0.887728 / TS53 / -0.937340 WEIGHT 0.878606
IM34 / 0.928998 WEIGHT 0.863038 / TS54 / -0.933147 WEIGHT 0.870764
IM35 / -0.922514 WEIGHT 0.851032 / TS55 / -0.931943 WEIGHT 0.868518
IM36 / 0.913014 WEIGHT 0.833594 / TS56 / 0.933606 WEIGHT 0.871620
IM37 / -0.927830 WEIGHT 0.860869 / TS57 / 0.923645 WEIGHT 0.853121
IM38 / 0.936976 WEIGHT 0.877925 / TS58 / 0.888116 WEIGHT 0.788750
IM39 / 0.947723 WEIGHT 0.898180 / TS59 / 0.936374 WEIGHT 0.876796
IM40 / 0.997592 WEIGHT0.995189 / TS60 / -0.928067 WEIGHT 0.861309
IM41 / 0.953390 WEIGHT 0.908953 / TS61 / -0.917627 WEIGHT 0.842040
IM42 / -0.933696 WEIGHT 0.871789 / TS62 / -0.921391 WEIGHT 0.848961
IM43 / 0.986230 WEIGHT 0.972649 / TS63 / 0.928895 WEIGHT 0.862845
IM44 / -0.920140 WEIGHT 0.846659 / TS64 / 0.934787 WEIGHT 0.873826
IM45 / -0.918928 WEIGHT 0.844428 / TS65 / 0.924492 WEIGHT 0.854686
IM46 / -0.916819 WEIGHT 0.840557 / TS66 / 0.928638 WEIGHT 0.862369
IM47 / 0.920849 WEIGHT 0.847963 / TS67 / 0.918095 WEIGHT 0.842898
IM48 / 0.933203 WEIGHT 0.870868 / TS68 / 0.925188 WEIGHT 0.855974
IM49 / 0.931012 WEIGHT 0.866783 / TS69 / 0.927297 WEIGHT 0.859880
IM50 / 0.919364 WEIGHT 0.845231 / TS70 / 0.931144 WEIGHT 0.867030
IM51 / -0.919489 WEIGHT 0.845460 / TS71 / -0.928937 WEIGHT 0.862924
IM52 / -0.916798 WEIGHT 0.840519 / TS72 / -0.906366 WEIGHT 0.821500
IM53 / -0.905053 WEIGHT 0.819121 / TS73 / -0.900037 WEIGHT 0.810067
IM54 / -0.911507 WEIGHT 0.830846 / TS74 / -0.913987 WEIGHT 0.835373
IM55 / -0.917359 WEIGHT 0.841548 / TS75 / 0.926440 WEIGHT 0.858291
IM56 / 0.937282 WEIGHT 0.878497 / TS76 / -0.928251 WEIGHT 0.861649
IM57 / -0.940870 WEIGHT 0.885237 / TS77 / -0.909083 WEIGHT 0.826431
IM58 / 0.929022 WEIGHT 0.863082 / TS78 / -0.909173 WEIGHT 0.826595
IM59 / -0.923364 WEIGHT 0.852601 / TS79 / -0.925462 WEIGHT 0.856479
IM60 / -0.907175 WEIGHT 0.822966 / TS80 / -0.927508 WEIGHT 0.860270
IM61 / -0.909405 WEIGHT 0.827018 / TS81 / -0.921094 WEIGHT 0.848415
IM62 / 0.942537 WEIGHT 0.888375 / TS82 / -0.922233 WEIGHT 0.850515
IM63 / -0.944534 WEIGHT 0.892145 / TS83 / -0.917089 WEIGHT 0.841053
IM64 / -0.931203 WEIGHT 0.867138 / TS84 / 0.706874 WEIGHT 0.499671
IM65 / 0.930459 WEIGHT 0.865753 / TS85 / -0.897073 WEIGHT 0.804740
IM66 / -0.931032 WEIGHT 0.866821 / TS86 / 0.913476 WEIGHT 0.834439
IM67 / -0.930494 WEIGHT 0.865819 / TS87 / -0.911756 WEIGHT 0.831298
IM68 / 0.928687 WEIGHT 0.862460 / TS88 / 0.924431 WEIGHT 0.854572
IM69 / -0.931231 WEIGHT 0.867191 / TS89 / -0.906860 WEIGHT 0.822395
IM70 / -0.914687 WEIGHT 0.836652 / TS90 / 0.911099 WEIGHT 0.830102
IM71 / -0.919482 WEIGHT 0.845447 / TS91 / -0.909441 WEIGHT 0.827084
IM72 / 0.900868 WEIGHT 0.811563 / TS92 / 0.918509 WEIGHT 0.843659
IM73 / -0.920472 WEIGHT 0.847269 / TS93 / 0.896538 WEIGHT 0.803780
IM74 / -0.930210 WEIGHT 0.865290 / TS94 / -0.907383 WEIGHT 0.823344
IM75 / -0.927098 WEIGHT 0.859511 / TS95 / 0.922008 WEIGHT 0.850098
IM76 / -0.929567 WEIGHT 0.864095 / TS96 / 0.918978 WEIGHT 0.844520
IM77 / -0.929568 WEIGHT 0.864097 / TS97 / -0.925843 WEIGHT 0.857185
IM78 / 0.927182 WEIGHT 0.859667 / TS98 / 0.926649 WEIGHT 0.858679
IM79 / 0.916584 WEIGHT 0.840126 / TS99 / 0.918972 WEIGHT 0.844509
IM80 / 0.916529 WEIGHT 0.840025 / TS100 / 0.919185 WEIGHT 0.844900
IM81 / -0.915344 WEIGHT 0.837854 / TS101 / 0.926709 WEIGHT 0.858790
IM82 / -0.913049 WEIGHT 0.833659 / TS102 / 0.926709 WEIGHT 0.858790
TS1 / -0.869030 WEIGHT 0.755214 / TS103 / -0.899250 WEIGHT 0.808651
TS2 / -0.812423 WEIGHT 0.660031 / TS104 / 0.919506 WEIGHT 0.845491
TS3 / 0.938760 WEIGHT 0.881271 / TS105 / -0.911393 WEIGHT 0.830637
TS4 / 0.865544 WEIGHT 0.749166 / TS106 / -0.906315 WEIGHT 0.821407
TS5 / 0.943760 WEIGHT 0.890683 / TS107 / 0.911185 WEIGHT 0.830257
TS6 / 0.877346 WEIGHT 0.769737 / TS108 / -0.912261 WEIGHT 0.832221
TS7 / 0.950784 WEIGHT 0.903991 / TS109 / 0.922201 WEIGHT 0.850455
TS8 / 0.854624 WEIGHT 0.730382 / TS110 / -0.922399 WEIGHT 0.850820
TS9 / -0.840889 WEIGHT 0.707094 / TS111 / -0.907056 WEIGHT 0.822750
TS10 / -0.935462 WEIGHT 0.875089 / TS112 / -0.912128 WEIGHT 0.831978
TS11 / -0.919811 WEIGHT 0.846053 / TS113 / -0.917262 WEIGHT 0.841370
TS12 / 0.912796 WEIGHT 0.833196 / TS114 / -0.915091 WEIGHT 0.837392
TS13 / 0.917731 WEIGHT 0.842230 / TS115 / 0.906153 WEIGHT 0.821113
TS14 / -0.909344 WEIGHT 0.826907 / TS116 / 0.851563 WEIGHT 0.725160
TS15 / -0.917134 WEIGHT 0.841135 / TS117 / 0.914759 WEIGHT 0.836783
TS16 / 0.915318 WEIGHT 0.837807 / TS118 / 0.914488 WEIGHT 0.836288